NAT L INST. OF STAND & TECH R.I.C. NBS

PUBLICATIONS

DATE DUE

fi tZ xtx

AMP \ Q 1998

Demco, Inc. 38-293

OF STANDARDS

LIBRARY

UNITED STATES DEPARTMENT OF COMMERCE JUL 2 7 1976

762636

Peter G. Peterson, Secretary

( C, NATIONAL BUREAU OF STANDARDS • Lawrence M. Kushner, Acting Director

:* no‘ 3

; / 9 7

^

Tables of

Molecular Vibrational Frequencies

Consolidated Volume I

Takehiko Shimanouchi

Department of Chemistry

Faculty of Science

University of Tokyo

Tokyo, Japan

L

NSRDS-NBS 39

Stand. Ref. Data Ser., Nat. Bur. Stand. (U.S.), 39, 164 pages (June 1972)

NSRDAP

© 1972 by the Secretary of Commerce on Behalf of the United States Government

Supersedes and extends the data contained in Tables of Molecular Vibrational

Frequencies, NSRDS-NBS-6, Part 1; NSRDS-NBS-11, Part 2; and NSRDS-NBS-17, Part 3. Issued June 1972

For sale by the Superintendent of Documents, U.S. Government Printing Office Washington, D.C. 20402 (Order by SD Catalog No. C13.48:39). Price S3 Stock Number 0303—0845
Library of Congress Catalog Card Number: 66-60085

II
Foreword

The National Standard Reference Data System provides effective access to the quantitative

data of physical science, critically evaluated and compiled for convenience, and readily accessible

through a variety of distribution channels. The System was established in 1963 by action of the

President’s Office of Science and Technology and the Federal Council for Science and Technology,

with responsibility to administer it assigned to the National Bureau of Standards.

The System now comprises a complex of data centers and other activities, carried on in academic

institutions and other laboratories both in and out of government. The independent operational

status of existing critical data projects is maintained and encouraged. Data centers that are components of the NSRDS produce compilations of critically evaluated data, critical reviews of the

state of quantitative knowledge in specialized areas, and computations of useful functions derived

from standard reference data. In addition, the centers and projects establish criteria for evaluation

and compilation of data and make recommendations on needed improvements in experimental techniques. They are normally closely associated with active research in the relevant field. The technical scope of the NSRDS is indicated by the principal categories of data compilation

projects now active or being planned: nuclear properties, atomic and molecular properties, sohd

state properties, thermodynamic and transport properties, chemical kinetics, and colloid and surface

properties.

The NSRDS receives advice and planning assistance from the National Research Council of

the National Academy of Sciences-National Academy of Engineering. An overall Review Committee considers the program as a whole and makes recommendations on policy, long-term planning,

and international collaboration. Advisory Panels, each concerned with a single technical area, meet

regularly to examine major portions of the program, assign relative priorities, and identify specific

key problems in need of further attention. For selected specific topics, the Advisory Panels sponsor

subpanels which make detailed studies of users’ needs, the present state of knowledge, and existing

data resources as a basis for recommending one or more data compilation activities. This assembly

of advisory services contributes greatly to the guidance of NSRDS activities.

The NSRDS-NBS series of publications is intended primarily to include evaluated reference

data and critical reviews of long-term interest to the scientific and technical community.

Lawrence M. Kushner, Acting Director

hi
Contents

Page

Foreword ill

1. Introduction 1

2. Molecules selected and their ordering 1

3. Description of Tables 2

3.1 Symmetry 2

3.2 Symmetry number 2

3.3 Symmetry species 2

3.4 Numbering of frequencies 2

3.5 Approximate type of mode 2

3.6 Selected value of frequency 2

3.7 Infrared and Raman spectra 3

3.8 Comments 3

3.9 References 3

4. Tables of vibrational frequencies 3

5. Empirical formula index 158

IV
Tables of Molecular Vibrational Frequencies

Consolidated Volume I

T. Shimanouchi

The compilations of fundamental vibrational frequencies of molecules previously published as NSRDS-NBS-6, NSRDS-NBS-11, and NSRDS-NBS-17 have been revised and extended to 52

additional molecules. This consolidated volume includes data on a total of 223 molecules. Selected values of the fundamental vibrational frequencies are given for each molecule, together with observed infrared and Raman spectral data and citations to the original literature. The selection of

vibrational fundamentals has been based on careful studies of the spectral data and comprehensive normal-coordinate analyses. An estimate of the accuracy of the selected values is included. The tables provide a convenient source of information for those who require vibrational energy

levels and related properties in molecular spectroscopy, thermodynamics, analytical chemistry,

and other fields of physics and chemistry.

Key words: Fundamental frequencies; infrared spectra; polyatomic molecules; Raman spectra;

vibrational frequencies.

1. Introduction

Establishing the assignment of molecular vibrational frequencies has fundamental importance in

elucidating various problems in physics and chemistry. The information concerning the force field and motion of atoms in a molecule can be most

directly derived from its vibrational frequencies. If

all the vibrational frequencies of a molecule are known, as well as the molecular structure, thermodynamic quantities can be easily computed on the

ideal gas model. Thus, the need for a tabulation of

evaluated reference data on molecular vibrational

frequencies has often been felt by many investigators. In 1964 a project for producing such tables was

initiated at the University of Tokyo in cooperation

with the National Standard Reference Data System

of the National Bureau of Standards. The evaluated

data resulting from this project have been published

as Tables of Molecular Vibrational Frequencies,

Part 1 (NSRDS-NBS-6), Part 2 (NSRDS-NBS-11)

and Part 3 (NSRDS-NBS-17). The present volume

consists of the contents of these three publications,

after extensive revision in the light of new experimental data, plus tables for 52 additional molecules.

2. Molecules Selected and Their Ordering

The present volume contains tables of fundamental vibrational frequencies for 223 molecules.

The molecules were selected from basic organic and

inorganic molecules for which the vibrational assignments have been established with little ambiguity.

The effort of extending the tables to many other

important molecules is continuing in this laboratory.

Diatomic molecules and electronically excited species are not included in this volume, since refs. [1] and

[2]

1 contain good compilations of data for them.

Rotational isomers are treated as independent molecular species, and a separate table is made for each

of the isomers. When the gas and liquid state spectra

are significantly different from each other, they are tabulated separately.

The molecules are ordered according to the follow

1 Figures in brackets indicate the literature references on

page 3.

ing rules:

(a) Number of carbon atoms.

(b) Total number of atoms.

(c) Molecular shape: linear, planar, and nonplanar.

(d) Molecular symmetry, in descending order

of the number of symmetry elements. Iso- topically substituted molecules directly

follow the normal species regardless of their

symmetry.

(e) Atomic number of main atoms.

(f) Atomic number of the other atoms.

Molecules are first divided into groups by the

items (a) and (b) and the ordering of molecules in

each group is given by the items (c), (d), (e), and

(f). A complete list in the order presented is given at the beginning of the tables. Indices by compound

name and empirical formula follow the tables.

1
3. Description of Tables

3.1.

Symmetry

The symmetry (point group) of each molecule is given by the Schoenflies notation. Detailed discussions of symmetry properties will be found in refs.

[3] and [4]. 3.2.

Symmetry Number

The symmetry number, a, is used in the calculation of thermodynamic quantities. It is the number

of indistinguishable positions into which the molecule can be transformed by simple rigid rotations. A

general discussion and pertinent formulas may be

found in ref. [4], page 508.

3.3.

Symmetry Species

In the table the normal modes are divided into

the symmetry species of the point group to which the

molecule belongs. The ordering of species in each

point group is given in table I, which is a summary

of tables 12-30 of ref. [4]. When a molecule has two

or three planes of symmetry, the relationship between the vibrational modes and symmetry species

cannot be defined uniquely. In such cases we generally follow the notation adopted in ref. [4].

3.4. Numbering of Frequencies

The numbering is indicated by Vi given in the

second column of each table. The normal modes are

first grouped into symmetry species, and then those

in each species are ordered from higher to lower

values of the frequency. However, we always denote

the bending vibration of a linear triatomic molecule

as V 21 following the widely accepted tradition. For

the C2 X6 type of molecule we adopt the numbering

given in ref. [4], although it is based on symmetry. For some deuterated compounds the fre- quencies are arranged so that the same Vi numbering

is given to the corresponding vibrational modes of

deuterated and normal compounds.

3.5. Approximate Type of Mode

The approximate type of mode given in the third

column of each table is the local symmetry coordinate which makes the maximum contribution to the

normal mode. Local symmetry coordinates are defined for several chemical groups in table II. It should be emphasized that two or more local symmetry coordinates are often coupled strongly in a normal coordinate, and the approximate type of

mode given in the table has only limited significance

in such a case. The following abbreviations are used for the type

of mode:

stretch. stretching

deform. deformation

rock. rocking

twist. twisting

wag. wagging

scis. scissors

bend. bending

sym. or s- symmetrical

anti. or a- antisymmetrical

deg. or cL. ^ degenerate

ip- in-plane

op- out-of-plane

The plane to which the in-plane and out-of-plane

expressions refer is the molecular plane of a planar

molecule or the symmetry plane of a general molecule belonging to point group Cs . Local symmetry

coordinates of the CX3 groups attached to a relatively large molecule are designated as s-stretch

s-deform., d-stretch., and d-deform. In such a molecule with low symmetry none of the normal vibrations are genuinely "symmetrical” or "degenerate”

with respect to the three-fold symmetry axis of the

CX3 group. However, the notation is retained be- cause it is convenient for indicating the correspond- ence between similar modes in large and small

molecules.

3.6.

Selected Value of Frequency

The fundamental frequency vi is defined as the

difference between the term values G{vi = 1, all other vj = 0) and G(vi — 0, and other v3 = 0) ex- pressed in cm-1

. Fundamental frequencies rather

than harmonic frequencies (co z ) are listed in the

table. Although harmonic frequencies are of greater

physical significance, they are accurately known only

for a small number of polyatomic molecules. The

selected values are rounded to the nearest 1 cm-1. The letter code, A, B, C, D, or E following the

selected value of frequency indicates the evaluator’s

judgment of the accuracy of the value. The basis

for estimating accuracy of an observed frequency is given in table III, together with the range of uncertainty in cm-1 for each grade.

Frequencies derived from infrared and Raman

measurements in the gaseous state are chosen unless

otherwise mentioned. When a detailed analysis of

the rotational fine structure of an infrared band is available, the band center vo is chosen as the fundamental frequency and given the uncertainty code A

(see below). For a well-analyzed perpendicular band

of a symmetric top molecule, the frequency listed

contains the nonvibrational part A' £

2

, where A' is the rotational constant of the vibrational level and

£ is the Coriolis coupling constant. This is in accord

with the definition of vq given in ref. [4], page 404

and equation (IV, 60).

When the spectra in the gaseous state are not

2
available, the frequencies observed in the liquid or

solid state are listed. When no spectral data have

been obtained, the results of normal vibration calculations or of some other methods of estimating fre- quencies are listed with the grade D or E.

Torsional frequency may be calculated using the

barrier height and reduced moment derived from

microwave spectroscopy. The value obtained in this

way is given as MW (frequency in cm-1

) in the

"Comments” column or as a footnote for comparison

with the value observed or calculated by the normal

coordinate treatment. Microwave data are taken

from ref. [6] unless otherwise noted.

For many molecules the assignments given in the

literature have been checked by normal vibration

calculations carried out in this laboratory as part of

the project. Revisions in some assignments have

been made as a result of these calculations. The details of the normal coordinate treatment and evaluation of force constants may be found in ref. [5]. Thermodynamic quantities may be computed in

most cases by employing the harmonic oscillator

partition function and by assuming that the harmonic frequencies are not much different from the

fundamental frequencies given here. Such an approximation is not adequate, however, for molecules

with highly anharmonic motions such as internal

rotation, inversion, and ring-puckering. The vibrational partition function should be formed for these

molecules by summing the terms due to the individual energy levels.

3.7.

Infrared and Raman Spectra

The observed infrared and Raman frequencies are given in the fifth and sixth columns of each table.

Rough estimates of relative intensities, band shapes,

and polarization characteristics are also given. An

additional significant figure is included here when

warranted. The abbreviations used here are as

follows:

VS very strong s strong

M medium

W weak

VW very weak

ia inactive

b broad

vb very broad

sh shoulder

P polarized

dp depolarized

For some molecules the relative intensities of Raman

lines are indicated by the numbers from one to ten

in accordance with the tradition widely used. These

estimates of intensity are taken from the original

references without any attempt at critical evaluation. 3.8.

Comments

In the last column of each table brief comments

are added to give special information which is not

indicated in the preceding columns. The abbreviations used in this column are as follows:

FR Fermi resonance with an overtone or a combination tone indicated in the parentheses.

OC Frequency estimated from an overtone or a combination tone indicated in the parentheses.

CF Calculated frequency.

SF Calculation shows that frequency approximately equals that of the vibration indicated in the parentheses.

OV Overlapped by the band indicated in the

parentheses. MW Torsional frequency calculated from microwave spectroscopic data.

RP Frequency determined by the Ritz

principle.

3.9.

Footnotes and References

The footnote is used to supply other necessary

information which cannot be placed simply in the

column of Comments. The references accompanying

the table are not comprehensive. Only the papers

relevant to the present tabulation are cited. The

abbreviations IR, R, MW, and Th stand for infrared,

Raman, microwave, and theoretical, respectively.

I acknowledge the assistance of the members of

my laboratory at the University of Tokyo in carrying out this project. I also express my sincere thanks

to many members of the National Bureau of Standards, particularly to C. W. Beckett, D. R. Lide, Jr., E. L. Brady, and S.A. Rossmassler who offered

helpful suggestions in the planning of the tables.

References

[1] Herzberg, G., Spectra of Diatomic Molecules, Second

Edition (Van Nostrand, New York, 1950).

[2] Herzberg, G., Electronic Spectra of Polyatomic Molecules

(Van Nostrand, New York, 1966).

[3] Wilson, E. Bright, Jr., Decius, J. C., Cross, Paul C., Molecular Vibrations (McGraw-Hill, New York, 1955).

[4] Herzberg, G., Infrared and Raman Spectra of Polyatomic

Molecules (Van Nostrand, New York, 1945).

[5] Shimanouchi, T., Molecular Force Field, in Physical

Chemistry, edited by Eyring, Henderson, and Jost. Vol.

4, chap. 6, New York, 1970 (Academic Press).

[6] Starck, B., Landolt-Bornstein Numerical Data and Functional Relationships in Science and Technology, New

Series, Group II, Vol. 4 (Springer-Verlag, Berlin, 1967).

4. Tables of Vibrational Frequencies

Co-triatomic molecules

1 Nitrous oxide, 14N20

2 Nitrous oxide, 14N15NO

Page 3 Nitrous oxide, 15N20

9 4 Water, H2O

9 5 Water-di, HDO

Page10

10

10

3
6789

10

1112

13

14

1516

17

18

1920

2122

23

24

25

26

27

28

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30

31

3233

34

3536

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39

40

41

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4344

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5354

Page

Water-d2, D20 11 Oxygen difluoride, F20 11 Oxygen dichloride, 35C12 160 12 Hydrogen sulfide, H2S 12 Deuterium sulfide, D2S 13 Sulfur dioxide, 32S

1602 13 Hydrogen selenide, H2Se 14 Hydrogen deuterium selenide, HDSe 14

Co-four-atomic molecules

Ammonia, NH3 15 Ammonia -d3, ND3 15 Nitrogen trifluoride, NF3 16 Phosphine, PH3 16 Phosphine-d3 , PD3 17 Phosphorus trifluoride, PF3 17 Phosphorus trichloride, PCI3 18

Arsine, ASH3 18 Arsine-d 3 , AsD3 19

Stibine, SbH3 19

Stibine-d 3 , SbD3 20

Co-five-atomic molecules

Silane, SiH4 20

Silane-d2, SiH2D2 21

Silane-d3 , SiHDs 21

Silane-d 4 , SiD 4 22

Silicon tetra fluoride, SiF4 22

Silicon tetrachloride, SiCl4 23

Silicon tetrabromide, SiBr4 23

Silicon tetraiodide, Sil 4 24

Germane, GeH4 24

Germane-di, GeHsD 25

Germane-d2 , GeH2D2 25

Germane-d3 , GeHDs 26

Germane-d 4 , GeD4 26

Germanium tetrachloride, GeCl4 27 Germanium tetrabromide, GeBr4 27 Tin tetrachloride, SnCl4 28

Tin tetrabromide, SnBr4 28

Silyl fluoride, SiH^F 29

Silyl chloride, SiH3 Cl 29

Silyl bromide, SiH3Br 30

Bromotrichlorosilane, SiBrCls 30

Trichloroiodosilane, SiCUI 31 Tribromochlorosilane, SiBrsCl 31

Chlorotriiodosilane, SiCll 3 32

Dibromodichlorosilane, SiBr2Cl2 32

Co-seven-atomic molecules

Sulfur hexafluoride, SFe 33 Selenium hexafluoride, SeFe 33 Molybdenum hexafluoride, M0F6 34

Tungsten hexafluoride, WF6 34

Uranium hexafluoride, UF6 35

Co-eight-atomic molecules

Page 55 Diborane, 10 B2H6 36

56 Diborane, nB2 H6 37

57 Diborane-d6 , 10 B2 D6 38

Ci-triatomic molecules

58 Carbon dioxide, 12 C1602 39

59 Carbon dioxide, 13 C1602 39

60 Carbon disulfide, 12 C

32 S2 40

61 Carbonyl sulfide, 12C16032S 40

62 Hydrogen cyanide, HCN 41

63 Deuterium cyanide, DCN 41 64 Cyanogen chloride, 35 C1CN 42 65 Cyanogen chloride, 37 C1CN 42

66 Cyanogen bromide, 79BrCN 43

67 Cyanogen bromide, 81 BrCN 43

Ci-four-atomic molecules

68 Formaldehyde, H2CO 44

69 Formaldehyde-di, HDCO 44

70 Formaldehyde-d2, D2CO 45

Ci-five-atomic molecules

71 Methane, CH4 45

72 Methane-di, CH3 D 46

73 Methane-d2 , CH2D2 46

74 Methane-d3 , CHD3 47

75 Methane-d 4 , CD4 47

76 Carbon tetrafluoride, CF4 48

77 Carbon tetrachloride, CC14 48

78 Carbon tetrabromide, CBr4 49

79 Carbon tetraiodide, CI 4 49

80 Methyl fluoride, CH3 F 50

81 Methyl fluoride-d 3 , CD3F 50

82 Methyl chloride, CH3 CI 51

83 Methyl chloride-d3 , CD3 CI 51 84 Methyl bromide, CHsBr 52 85 Methyl bromide-d3 , CDsBr 52 86 Methyl iodide, CH31 53 87 Methyl iodide-d 3 , CD31 53 88 Trifluoromethane, CHF3 54

89 Trichloromethane, CHCI3 54

90 Trichloromethane-di, CDCI3 55

91 Tribromomethane, CHBr3 55

92 Tribromomethane-di, CDBr3 56

93 Bromotrichloromethane, CBrCls 56

94 Tribromochloromethane, CBrsCI 57

95 Dichloromethane, CH2C12 57 96 Dichloromethane-dj, CHDC12 58

97 Dichloromethane-d2, CD2C12 58

98 Dibromomethane, CH2Br2 59

99 Dibromomethane -di, CHDBr2 59

100 Dibromomethane-d2 , CD2Br2 60

101 Dibromodichloromethane, CBr2Cl2 60

102 Bromochloromethane, CH2BrCl 61 103 Bromochloromethane-di, CHDBrCl 61 104 Bromochloromethane -d2, CD2 BrCl 62 4
105

106

107

108

109

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111

112 113

114

115

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124

125 126

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128

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133 134

135 136

137

138

139 140

141

142

143 144

145

146

147

148

Page

Formic acid, HCOOH 62

Formic acid-d2 , DCOOD 63

Ci-six-atomic molecules

Methanol, CH3OH (Gas) 63 Methanol, CH3 OH (Liquid) 64

Methanol-di, CH3 OD (Gas) 64

Methanol-di, CH3 OD (liquid) 65

Methanol-d3 , CD3 OH (gas) 65

Methanol-d3 , CD3 OH (liquid) 66

Methanol-d4 , CD3OD (gas) 66

Ci-seven-atomic molecules

Methylamine, CH3NH2 67

Methylamine-d2 , CH3 ND2 68

Methylamine-d3 , CD3 NH2 69

Methylamine-ds, CD3 ND2 70

C2-four-atomic molecules

Acetylene, CHCH 71

Acetylene-di, CHCD 71 Acetylene-d2 , CDCD 72

Fluoroacetylene, CHCF 72

Chloroacetylene, CHCC1 73 Bromoacetylene, CHCBr 73

C2-six-atomic molecules

Ethylene, CH2CH2 74

Ethylene-d4 , C2D4 75

Tetrafluoroethylene, CF2CF2 75

Tetrachloroethylene, CCI2CCI2 76

Tetrabromoethylene, CBr2CBr2 76

cis-1 ,2-Difluoroethylene, CHFCHF 77

cis-1 ,2-Difluoroethylene-di, CHFCDF 77

cis-12 -Difluoroethylene-d2, CDFCDF 78

trans-12 -Dichloroethylene, CHC1CHC1 78

trans-l, 2 -Dichloroethylene-di, CHC1CDC1.... 79

trans-1, 2 -Dichloroethylene-d2, CDC1CDC1. ... 79

cis-1

2 -Dichloroethylene, CHC1CHC1 80

cis- 1 , 2 -Dichloroethylene-di, CHC1CDC1 80

cis-12 -Dichloroethylene-d2, CDC1CDC1 81

trans-1 , 2-Dichloro-l , 2-difluoroethylene,

CFC1CFC1 81

1 . 1

-

Dichloroethylene, CH2CCI2 82

1 . 1

-

Dichloroethylene-di, CHDCCL 82

1 , l-Dichloroethylene-d2 , CD2CCI2 83

1 , l-Dichloro-2 , 2 -difluoroethylene, CF2CCI2 ... 83 Methyl cyanide, CH3 CN 84

Methyl cyanide-d3, CD3 CN 84

Methylisocyanide, CH3NC 85 Methylisocyanide-d3 , CD3 NC 85

C2-seven-atomic molecules

1,2,5-Oxadiazole, C2H2N20 86

Silylacetylene, SiHsCCH 86

Page

149 Ethylene oxide, C2 H40 87

150 Ethylene oxide-d 4 , C2D40 88

151 Acetaldehyde, CH3 CHO 89

152 Acetaldehyde-di, CH3 CDO 90

153 Acetaldehyde-d4 , CD3CDO 91 C2 -eiglit>atomic molecules

154 Ethane, CH3 CH3 92 155 Ethane-1 , 1 , l-d 3 , CH3 CD3 93

156 Ethane-d6 , CD3 CD3 94

157 Hexafluoroethane, CFsCF3j . 95

158 Hexachloroethane, CCI3 CCI3 95 159 Hexabromoethane, CBr3 CBr3 96

160 1 ,2-Dichloroethane, CH2 CICH2 CI (trans

form) 97

161 1 , 2 -Dichloroethane, CH2CICH2 CI (gauche

form) 98

162 1 ,2-Dibromoethane, CH^BrCH^Br (trans

form) 99

163 1 , 2-Dibromoethane, CFLBrCELBr (gauche

form) 100

164 l-Bromo-2-chloroethane, CFLClCELBr (trans

form) 101 165 l-Bromo-2-chloroethane, CELCICHoBr (gauche

form) 102 166 Fluoroethane, CH3 CH2F 103

167 Chloroethane, CH3 CH2C1 104

168 Bromoethane, CH^CEUBr 105

169 Ethylene imine, C2H5N 106

170 Methyl formate, HCOOCH3 107

171 Methyl formate -di, DCOOCH3 108

172 Methyl formate-d3 , HCOOCD3 109

173 Methyl formate-d4 , DCOOCD3 110

174 Acetic acid, CH3 COOH Ill 175 Acetic acid-di, CH3 COOD 112 C2 -nine-atomic molecules

176 Dimethylether, CH3OCH3 113 177 Dimethylether-d3 , CH3OCD3 114

C3-seven-atomic molecules

178 Allene CH2 CCH2 115 179 Methylacetylene, CH3 CCH . 116

180 Methylacetylene-di, CH3CCD 116

181 Methyl-d3 -acetylene, CD3 CCH 117

182 Methylacetylene-d4 , CD3 CCD 117

183 Malononitrile, NCCH2 CN 118

184 Malononitrile-d2, NCCD2 CN 118

C3 -eight-atomic molecules

185 Propenal, CH2CHCHO 119

C3 -nine-atomic molecules

186 Cyclopropane, C3 H6 120

187 Cyclopropane-d6 , C3 D6 121

188 Ethylcyanide, CH3 CH2CN 122

5
189

190

191

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193 194

195

196

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Page

C3 -ten-atomic molecules

Acetone, CH3 COCH3 123 Acetone-a , a , a-d3 , CH3 COCD3 124

Acetone-d6 , CD3COCD3 125

C3 -ll-atomic molecules

Propane, CH3 CH2CH3 126

Propane-2

,

2 -d2, CH3 CD2CH3 127 Propane-1 , 1 , l-d 3 , CH3 CH2CD3 128

Propane-1, 1,1, 3, 3, 3-d6 , CD3 CH2 CD3 129

Propane-ds, CD3 CD2CD3 130

Methyl acetate, CH3 COOCH3 131

Methyl acetate-d3 , CD3 COOCH3 132 Methyl-d3 -acetate, CH3 COOCD3 133

Methyl acetate-d6 , CD3 COOCD3 134

C4 -six -atomic molecules

Butadiyne, HCCCCH 135

C4- nine-atomic molecules

Furan, C4 H40 136

Thiophene, C4H4S 137

Thiophene-d4, C4D4S 138

C4 -ten-atomic molecules

1.3-

Butadiene, CH2CHCHCH2 139

1 .

3-

Butadiene-l-di (trans), CH2CHCHCHD . . . 140

1. 3

Butadiene -1,1, 2 -d 3 , CH2CHCDCD2 141

1 .

3-

Butadiene-l ,1,4, 4-d4 , CD2CHCHCD2 142

Page

209 1 , 3-Butadiene-d e, CD2 CDCDCD2 143 210 2-Butyne, CH3 CCCH3 144

C4 -12-atomic molecules

211 Cyclobutane, C4H8 145 212 Cyclobutane -dg, C4D8 146

213 2-Methylpropene, (CH3 ) 2CCH2 147 214 2 -Methyl-d3 -propene-3 , 3

,

3 -d3 , (CD3 ) 2CCH2 . . . 148

C4 -13-atomic molecules

215 2-Butanone CH3 COCH2CH3 (trans form) 149

C4 -14-atomic molecules

216 n-Butane, CH3 CH2CH2CH3 (trans form) 150

217 n-Butane, CH3 CH2 CH2CH3 (gauche form) .... 151

C6-12-atomic molecules

218 Benzene, CeHe 152 219 Benzene-d6 , CeDe 153 C6 -18-atomic molecules

220 Cyclohexane, C6H12 154

221 Cyclohexane-di2, C6D12 155

Polymer

222 Poly (methylene), (CH2 ) n 156

223 Poly (methylene^), (CD2) n 157

6
U

U

U

UUOO U

QUUUCJQ

Table I. Ordering of symmetry species

(In the present volume small letters are used to designate the species of fundamental frequencies)

Point group Symmetry species

A, B

A', A"

A9 , Au Ai, A2, Bi, B 2 Ag, Au, Bp, B u A, Bi, B2, B3

Ap, Au, Bifl , Biu? B 2 p, B 2 u? B3P, B3U

Ai, A2, E

Ai, A2, E

Ai, A2, Ei, E2 S+

, 2~, 7r. A, <£, ... iv? D4, D2d Ai, A2, B 1? B2, E

sv» E>6 Ai, A2, Bi, B2, Ei, E2

3 d Alp, Alu, A2p, A2ut Ep, Eu D4 a Ai, A2, Bi, B2, Ei, E2, E3

2v

2h

2

2 h

5v

00v

Point group Symmetry species

D3h A/, Ai", A/, A,", E', E"

D5h A/, Ai", A*7

, A,", Ei', Ei", E2

', E 2" D4h Aip, Aiu, A2 p, A2u, Bip, Bi„, B 2 p, B 2 „, E e , L u Deh Aia , Alu, A2 g, A2 U9 Blti? 1^2(79 B 2 W9 Eig, Elu? E 2 ,9 E2u D wh 2 p~*", 2„+, 2 p , 2 u > 7Tp, 7Tu, Ap, Au, 4*p, 4*U, ... c3 A, E

c6 A, B, Ei, E2 s6 A Au9 E„ Eu

Csh A', A", E\ E"

C4 h Ag, Au9 B(79 Bu9 E„ Eu

C6 h Ag, Au9 -t5^9 -t^U 9 El0 ,

-fcj 1

9 E2 ,9 E2 U Td ,0 Ai, A2 , E, Fi, F2 oh Al0 , A1 U9 A2^9 A2 W9 E^, Eu9 -t 1^9 -t lli9 2(79 2 tt T A, E, F

Table II. Definition of local symmetry coordinates

(a) Local symmetry coordinates for the CH3 group (see fig. la)

CH3 symmetrical stretching: (Ari + Ar2 + Ar3 )/V3

CH3 degenerate stretching: (2Ari — Ar2 — Ar3 )/V6

(A

2 - Ar3 )/V2

CH3 symmetrical deformation:

(Aa2 3 + Aa3i + Aai2 — A/3i — AP2 — Afif) /V

76 CH3 degenerate deformation: (2A«23 — Aa31 — Aai2 )/V6

(Aa3i — Aai2)/\/2

CH3 rocking: (2A/3i — AP2 — A^3)/\/6

(Aft - A/33)/V2.

(b) Local symmetry coordinates for the CH2 group (see

fig. lb)

CH2 symmetrical stretching: (Ari + Ar2 )/V2

antisymmetrical stretching: (Ari — Ar2 ) / V2

CH2 scissors: (4Aa — A/3ix — A/32x — A/3iy — A/32y)/\/20

CH2 wagging: (A/3ix + A/32x — Afty — A/32y)/2

CH2 twisting: (A/3ix — A02X — Afty + A/32y)/2

CH2 rocking: (A/3ix — A/32x + A/3iy — A/32y)/2.

(c) Local symmetry coordinates for the CH group (see

fig. lc) CH stretching: ArcH CH bending: ( 2A/3hx ~ A/3hy — A/3hz)/\/6

(A/3hy — A^hz)/V2

(d) Local symmetry coordinates for the planar CH2 group

(see fig. Id)

CH2 symmetrical stretching: (Ari + A

2)/ y/2

CH2 antisymmetrical stretching: (Ari — Arf)/\/2

CH2 scissors: (2Aa — A/3i — A(32)/\/6

CH2 rocking: (A/3i — Aj82)/\/2

CH2 wagging: A0*sin a.

(e) Local symmetry coordinates for the planar CH group

(see fig. le) CH stretching: ArcH

in -plane CH bending: (A/3hx — A0hy)/\/2 out-of-plane CH bending: A0H*sinYXY.

7
H

Figure 1. Parameters of methyl, methylene, and methin groups.

Table III. Uncertainty code for the selected values offrequencies

Notation Uncertainty

cm 1 A

B

0 — 1 1—3

(i)

(ii) (i)

(ii)

Basis*

Gas, grating spectrometer, rotational fine structure accurately analyzed.

Gas, grating spectrometer, a sharp Q branch.

Gas, grating spectrometer, rotational fine structure partly analyzed.

Gas, prism spectrometer, fairly high resolution (e.g., 700 — 1000 cm-1 for NaCl prism). c 3—6 (i) Gas, prism spectrometer, low resolution (e.g., 1000 — 2000 cm-1 for NaCl prism).

(ii) Solid, liquid or solution, accurate measurement.

D 6 — 15 (i) Gas, prism spectrometer, very low resolution (e.g., >2000 cm-1 for NaCl prism).

(ii) Solid, liquid or solution, inaccurate measurement. E 15 — 30 (i) Value estimated from Fermi resonance doublet.

(ii) Value estimated from overtone or combination tone.

(iii) Calculated frequency.

* The uncertainty assigned here to each method of measurement is a typical value; greater accuracy is often achieved with some of the methods.

8
Molecule: Nitrous oxide 14N20 No. 1 Symmetry Cwv Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cr+ V\ NN stretch 2224 A

cmr1 (Gas)

2223.7 VW

cmr1 (Gas)

2224 W

7T Vi Bend 589 A 588.7 S 589 W

a+ Vz NO stretch 1285 A 1284.9 VS 1287 VS

References

[1] R. Landolt-Bomstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik,”

6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln I. (Springer-Verlag, Berlin, Gottingen, Heidelberg, 1951).

[2] IR. J. Pliva, J. Mol. Spectrosc. 12, 360 (1964).

[3] IR. R. P. Grosso and T. K. McCubbin, Jr., J. Mol. Spectrosc. 13, 240 (1964).

Molecule: Nitrous oxide 14N15NO No. 2

Symmetry Cxv Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas)

a+ V\ l\ INI stretch 2202 A 2201.6

7V2 Bend 585 A 585.3

<7+ vz NO stretch 1270 A 1269.9

References

[1] IR. J. Pliva, J. Mol. Spectrosc. 12, 360 (1964).

[2] IR. R. P. Grosso and T. K. McCubbin, Jr., J. Mol. Spectrosc. 13, 240 (1964).

9
Molecule: Nitrous oxide 15N20 No. 3

Symmetry Cav Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas)

(7 + V\ NN stretch 2155 A 2154.7

TT V2 Bend 572 A 571.9

<J+ vz NO stretch 1265 A 1265.3

References

See No. 2.

Molecule: Water H20 No. 4

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas) (Gas) ax V\ Sym. stretch 3657 A 3656.65 3654

V2 Bend 1595 A 1594.59

fci V 3 Antisym. stretch 3756 A 3755.79

References

[1] R. E. F. Barker and W. W. Slater, J. Chem. Phys. 3, 660 (1935).

[2] IR. W. S. Benedict, N. Gailar and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).

Molecule: Water-di HDO No. 5

Symmetry C3 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas) (Gas) a

V\ OD stretch 2727 A 2726.73 2718

V2 Bend 1402 A 1402.20

Vz OH stretch 3707 A 3707.47

References

[1] R. E. F. Barker and W. W. Slater, J. Chem. Phys. 3, 660 (1935).

[2] IR. W. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).

[3] IR. N. Gailar and F. P. Dickey, J. Mol. Spectrosc. 4, 1 (1960).

10
Molecule: Water-d2 D20 No. 6

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm

l (Gas) (Gas)

ai Vi Sym. stretch 2671 A 2671.46 2666

V2 Bend 1178 A 1178.33

bi vz Yntisym. stretch 2788 A 2788.05

References

[1] R. E. F. Barker and W. W. Slater, J. Chem. Phys. 3, 660 (1935).

[2] IR. ¥. S. Benedict, N. Gailar, and E. K. Plyler, J. Chem. Phys. 24, 1139 (1956).

Molecule: Oxygen difluoride F20 No. 7

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas)

at Vi Sym. stretch 928 B 928 S

V2 Bend 461 B 461 S

6i vz Yntisym. stretch 831 B 831 VS

References

[1] IR.R.

[2] IR.Th.

[3] IR.Th.

G. Herzherg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945). H. J. Bernstein and J. Powling, J. Chem. Phys. 18, 685 (1950). E. A. Jones, J. S. Kirby-Smith, P. J. H. Woltz, and A. H. Nielsen, J. Chem. Phys. 19, 337 (1951).

11
Molecule: Oxygen dichloride 35Cl2ieO No. 8

Symmetry C2v Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm

~1 (Gas)

ai V\ Sym. stretch 639 D 638.6 VS

(Ar matrix)

V2 Bend 296 C 296.4 W

(solid)

bi vz Antisym. stretch 686 C 685.9 S

References

[1] IR. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and

references cited there.

[2] IR.Th. K. Hedberg, J. Chem. Phys. 19, 509 (1951).

[3] IR.Th. M. M. Rochkind and G. C. Pimentel, J. Chem. Phys. 42, 1361 (1965).

Molecule: Hydrogen sulfide H2 S No. 9

Symmetry C2v Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas)

«l Vi Sym. stretch 2615 A 2614.6

V2 Bend 1183 A 1182.7

hi Vz Antisym. stretch 2626 B 2626

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer- ences cited there*

[2] IR. J. B. Lohman, F. P. Reding, and D. F. Hornig, J. Chem. Phys. 19, 252 (1951).

[3] IR. H. C. Allen, Jr., L. R. Blaine, E. K. Plyler, and P. C. Cross, J. Chem. Phys. 24, 35 (1956).

[4] IR. H. C. Allen, Jr., and E. K. Plyler, J. Chem. Phys. 25, 1132 (1956).

12
Molecule: Deuterium sulfide D2 S No. 10

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cmr1 (Gas) (Gas)

ai vy Sym. stretch 1896 A 1896.38 1891.6

V2 Bend 855 A 855.45

by V 3 Antisym. stretch 1999 E 1999

References

[1] IR. A. H. Nielsen and H. H. Nielsen, J. Chem. Phys. 5, 277 (1937).

[2] R. G. M. Murphy and J. E. Vance, J. Chem. Phys. 6, 426 (1938).

[3] R. R. E. Miller and D. F. Eggers, Jr., J. Chem. Phys. 45, 3028 (1966).

Molecule Sulfur dioxide 32S

1602 No. 11

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm~l (Gas) (Gas)

ay Vy Sym. stretch 1151 B 1151.4 S 1150.5 S, p

V2 Bend 518 B 517.7 S 524.5 W, p

(liquid)

by vz Antisym. stretch 1362 B 1361.8 S 1336.0 W, dp

(liquid)

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer- cnees cited there.

[2] IR. R. D. Shelton, A. H. Nielsen, and V. H. Fletcher, J. Chem. Phys. 21, 2178 (1953).

[3] IR. S. R. Polo and M. K. Wilson, J. Chem. Phys. 22, 900 (1954).

13
Molecule: Hydrogen selenide H2 Se No. 12

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm-1 (Gas)

ai Vi Sym. stretch 2345 B 2344.5 S

V2 Bend 1034 A 1034.2 S

bx vz Antisym. stretch 2358 B 2357.8 S

References

[1] IR. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and

references cited there.

[2] IR.Th. E. D. Palik, J. Mol. Spectrosc. 3, 259 (1959).

Molecule: Hydrogen deuterium selenide HDSe

Symmetry Cs Symmetry number d = 1 No. 13

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm~l (Gas)

/ a V\ SeD stretch 1691 C 1691

V 2 Bend 912 C 912

V 3 SeH stretch 2352 C 2352

References

[1] IR.R.Th. D. M. Cameron, W. C. Sears, and H. H. Nielsen, J. Chem. Phys. 7, 994 (1939).

[2] IR.R. Landolt-Bornstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik,”

6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln, I. (Springer -Verlag, Berlin, Gottingen,

Heidelberg, 1951).

14
Molecule: Ammonia NH3 No. 14

Symmetry C3v Symmetry number 6 = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared3 Raman Comments

cmr1 cm-1 ai v\ Sym. stretch 3337 A j 3336.2s

\ 3337.2a

V2 Sym. deform 950 C j 932.5s

\ 968.3a

e VZ Deg. stretch 3444 A J 3443.6s

\ 3443.9a

VA Deg. deform 1627 A / 1626.1s

\ 1627.4a

a "s” and "a” refer to symmetric and antisymmetric levels [2]. References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer- cnccs cited there.

[2] IR. W. S. Benedict and E. K. Plyler, Can. J. Phys. 35, 1235 (1957).

[3] IR. J. S. Garing, H. H. Nielsen, and K. N. Rao, J. Mol. Spectrosc. 3, 496 (1959).

[4] IR. W. S. Benedict, E. K. Plyler, and E. D. Tidwell, J. Chem. Phys. 32, 32 (1960).

[5] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

Molecule Ammonia-d3 ND3 No. 15

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared3 Raman Comments

Ol

e

V\

V2

VZ

VA

Sym. stretch

Sym. deform

Deg. stretch

Deg. deform

2420 C

748 B

2564 A

1191 B

cm-1 (Gas)

/2420.1s

\ 2420. 6a

/ 745.7s

1 749.4a

2564.0

1191

cmr1 FR (2j/ 4).

a "s” and "a” refer to symmetric and antisymmetric levels [2]. References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer- cnccs cited there.

[2] IR. W. S. Benedict and E. K. Plyler, Can. J. Phys. 35, 1235 (1957).

[3] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

15
Molecule: Nitrogen trifluoride NF3 No. 16

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas) (Liquid)

ai V\ Sym. stretch 1032 B 1032 S 1050

vi Sym. deform 647 B 647 W 667

e V3 Deg. stretch 907 C 907 S 905

Vi Deg. deform 492 B 492 W 515

References

[1] IR. C. R. Bailey, S. C. Carson, and J. W. Thompson, J. Chem. Phys. 5, 274 (1937).

[2] IR. M. K. Wilson and S. R. Polo, J. Chem. Phys. 20, 1716 (1952).

[3] IR.R. E. L. Pace and L. Pierce, J. Chem. Phys. 23, 1248 (1955).

[4] IR. P. N. Schatz and I. W. Levin, J. Chem. Phys. 29, 475 (1958).

[5] Th. P. N. Schatz, J. Chem. Phys. 29, 481 (1958).

[6] IR. I. W. Levin and S. Abramowitz, J. Chem. Phys. 44, 2562 (1966).

Molecule: Phosphine PH3 No. 17

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cmr1 (Gas) (Liquid)

Vi Sym. stretch 2323 A 2322.9 2306

Vi Sym. deform 992 B 992.1 979

e v 3 Deg. stretch 2328 B 2327.7

Vi Deg. deform 1118 A 1118.3 1115

References

[1] IR. R. Robertson and J. J. Fox, Proc. Roy. Soc. (London), Ser. A,120, 161 (1928).

[2] IR. L. W. Fung and E. F. Barker, Phys. Rev. 45, 238 (1934).

[3] R. M. Yost and T. F. Anderson, J. Chem. Phys. 2, 624 (1934).

[4] IR. H. H. Nielsen, J. Chem. Phys. 20, 759 (1952).

[5] IR. V. M. McConaghie and H. H. Nielsen, J. Chem. Phys. 21, 1836 (1953).

[6] IR. J. M. Hoffman, H. H. Nielsen, and K. N. Rao, Z. Elektrochem. 64, 606 (1960).

[7] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

16
Molecule : Phosphine-da PD3 No. 18

Symmetry C3 V Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas)

ai Vi Sym. stretch 1694 B 1694

V2 Sym. deform 730 B 730

e v% Deg;, stretch 1687 D CF [2]. VA Deg. deform 806 B 806

References

[1] IR. E. Lee and C. K. Vu, Trans. Faraday Soc. 33, 1366 (1939).

[2] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

Molecule: Phosphorus trifluoride PF3 No. 19

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas) (Liquid)

ai Vi Sym. stretch 892 B 892 S 890 (10)

V2 Sym. deform 487 B 487 M 486 (3)

e Vi Deg. stretch 860 C 860 S 840 (10)

VA Deg. deform 344 B 344 M

References

[1] R. D. M. Yost and T. F. Anderson, J. Chem. Phys. 2, 624 (1934).

[2] IR. H. S. Gutowsky and A. D. Liehr. J. Chem. Phys. 20, 1652 (1952).

[3] IR. M. K. Wilson and S. R. Polo, J. Chem. Phys. 20, 1716 (1952).

[4] Th. A. M. Mirri, F. Scappini, and P. G. Favero, Spectrochim. Acta 21, 965 (1965).

[5] IR. I. W. Levin and S. Ahramowitz, J. Chem. Phys. 44, 2562 (1966).

17
Molecule: Phosphorus trichloride PC13 No. 20

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm

~1 cm~l (Gas) (Liquid)

d\ vi Sym. stretch 504 C 504 510 (10) p

V 2 Sym. deform 252 C 252 257 (6) p

e Vz Deg. stretch 482 C 482 480 (3) dp

Vi Deg. deform 198 C 198 190 (10) dp

References

[1] R. K. W. F. Kohlrausch, Der Smekal-Raman Effekt, Erganzungsband, 1931-1937, J. Springer, Berlin, 1938.

[2] IR. P. W. Davais and R. A. Oetjen, J. Mol. Spectrosc. 2, 253 (1958).

[3] IR. V. Lorenzelli, C. R. 252, 3219 (1961).

[4] Th. A. M. Mirri, F. Scappini, and P. G. Favero, Spectrochim. Acta 21, 965 (1965).

Molecule Arsine AsH3 No. 21

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm

~1 (Gas)

a i V\ Sym. stretch 2116 A 2116.1

V2 Sym. deform 906 B 906.0

e v 3 Deg. stretch 2123 B 2123.0

V 4 Deg. deform 1003 B 1003

References

[1] IR. R. Robertson and J. J. Fox, Proc. Roy. Soc. (London), Ser. A, 120, 161 (1928).

[2] IR. E. Lee and C. K. Wu, Trans. Faraday Soc. 35, 1366 (1939).

[3] IR. V. M. McConaghie and H. H. Nielsen, Phys. Rev. 75, 633 (1949).

[4] IR. H. H. Nielsen, J. Chem. Phys. 20, 759 (1952).

[5] IR. H. H. Nielsen, J. Chem. Phys. 20, 1955 (1952).

[6] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

18
Molecule: Arsine-d3 AsD3 No. 22

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm

~1 (Gas)

ai vi Sym. stretch 1523 B 1523.1

V2 Sym. deform 660 C 660.0

e vz Deg. stretch 1529 C 1529.3

Vi Deg. deform 714 C 714

References

[1] IR. E. Lee and C. K. ¥u, Trans. Faraday Soc. 35, 1366 (1939).

[2] IR. V. M. McConaghie and H. H. Nielsen, Phys. Rev. 75, 633 (1949).

[3] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

Molecule: Stibine SbH3 No. 23

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas)

ai v\ Svm. stretch 1891 B 1890.9

V2 Sym. deform 782 C 781.5

e vz Deg. stretch 1894 C 1894.2

Vi Deg. deform 831 C 830.9

References

[1] IR. H. H. Nielsen, J. Chem. Phys. 20, 759 (1952).

[2] IR. W. H. Haynie and H. H. Nielsen, J. Chem. Phys. 21, 1839 (1953).

[3] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

19
Molecule: Stibine-d3 SbD3 No. 24

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas)

Ox V\ Sym. stretch 1359 B 1358.8

V2 Sym. deform 561 C 561.1

e vz Deg. stretch 1362 C 1362.0

Vi Deg. deform 593 C 592.5

References

[1] IR. W. H. Haynie and H. H. Nielsen, J. Chem. Phys. 21, 1839 (1953).

[2] Th. J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 523 (1964).

Molecule: Silane SiH4 No. 25

Symmetry Td Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm~l (Gas) (Gas)

Oi v\ Sym. stretch 2187 B ia 2187.0 S

e V2 Deg. deform 975 C ia, a974.6 978 W

h vz Deg. stretch 2191 A 2190.6

Vi Deg. deform 914 B 914.2

a Observed in the infrared through Coriolis interaction with v\. References

[1] R. F. B. Stitt and D. M. Yost, J. Chem. Phys. 4, 82 (1936).

[2] IR. C. H. Tindal, J. W. Straley, and H. H. Nielsen, Phys. Rev. 62, 151 (1942).

[3] IR.R G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer- cnees cited there.

[4] IR. D. F. Ball and D. C. McKean, Spectrochim. Acta 18, 1019; 1029 (1962).

[5] IR. I. W. Levin and W. T. King, J. Chem. Phys. 37, 1375 (1962).

20
Molecule: Silane-d2 SiH2D2 No. 26

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas)

Cl v\ SiHo s-stretch 2189 C 2189 S

V2 SiD 2 s-stretch 1587 C 1587 S

Vi SiHo scis 944 B 944 W

Vi SiDo scis 683 B 682.5 M

0-2 V5 SiHo twist 844 E ia CF [1]. bi V6 SiH 2 a-stretch 2183 C 2183 S

V7 SiHo rock 743 B 743 S

b2 vs SiDo a-stretch 1601 C 1601 S

V9 SiH2 wag 862 B 862 M

Reference

[1] IR.Th. J. H. Meal and M. K. Wilson, J. Chem. Phys. 24, 385 (1956).

Molecule: Silane-d3 SiHD3 No. 27

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas)

0.1 Vi SiH stretch 2182 C 2182 M

V2 SiD 3 s-stretch 1573 C 1573 S

Vs SiD 3 s -deform 683 C 683 S SF („ 6) [1]. e Vi SiD 3 d-stretch 1598 C 1598 S

vs SiH bend 851 B 851 S

ve SiD 3 d-deform 683 C 683 S SF (vz) [1].

References

[1] IR. J. H. Meal and M. K. Wilson, J. Chem. Phys. 24, 385 (1956).

[2] IR. I. W. Levin and W. T. King, J. Chem. Phys. 37, 1375 (1962).

21
Molecule: Silane-d 4 Symmetry Td

SiD4 Symmetry number d = 12

No. 28

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas)

ai V\ Sym. stretch 1558 E CF [41. e V2 Deff. deform 700 E CF [4]. ft V 3 Deg. stretch 1597 B 1597 S

V4 Deg. deform 681 C 681 S

References

[1] IR. J. H. Meal and M. K. Wilson, J. Chem. Phys. 24, 385 (1956).

[2] IR. D. F. Ball and D. C. McKean, Spectrochim. Acta 18, 1019; 1029 (1962).

[3] IR. I. W. Levin and W. T. King, J. Chem. Phys. 37, 1375 (1962).

[4] Th. T. Shimanouchi, I. Nakagawa, J. Hiraishi, and M. Ishii, J. Mol. Spectrosc. 19, 78 (1966).

Molecule Silicon tetrafluoride SiF4 Symmetry Td Symmetry number d = 12

No. 29

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

ai V\ Sym. stretch 800 C

cm~l (Gas)

ia

cm~l (Liquid)

800 S

e V2 Deg. deform 268 C ia 268 W

h vz Deg. stretch 1032 B 1031.8 S 1010 W

V\ Deg. deform 389 B 389.35 S 390 W

References

[1] IR.R.

[2] IR.

[3] Th.

[4] IR.Th.

[5] IR.Th.

E. A. Jones, J. S. Kirby-Smith, P. J. H. Woltz, and A. H. Nielsen, J. Chem. Phys. 19, 242 (1951).

J. Heicklen and V. Knight, Spectrochim. Acta 20, 295 (1964).

J. L. Duncan and I. M. Mills, Spectrochim. Acta 20, 1089 (1964).

I. W. Levin and S. Abramowitz, J. Chem. Phys. 44, 2562 (1966).

I. W. Levin and S. Abramowitz, J. Res. Nat. Bur. Stand. (U.S.), 72A (Phys. and Chem.), No. 3, 247-249 (1968).

22
Molecule: Silicon tetrachloride SiCl4 No. 30

Symmetry Td Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

ai V\ Sym. stretch 424 C

cm~l (Gas)

ia

cm_1

(Liquid)

424 (5) p

e V2 Deg. deform 150 C ia 150 (4)

ft v% Deg. stretch 621 C 621 VS 610 (2b)

Vi Deg. deform 221 C 221 (4)

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[2] R. M. L. Delwaulle, J. Phys. Chem. 56, 355 (1952).

[3] IR.R. A. L. Smith, J. Chem. Phys. 21, 1997 (1953).

[4] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A,240,49 9 (1957).

[5] Th. M. Radhakrishnman, Z. Phys. Chem. (Frankfurt am Main) 41, 197 (1964).

Molecule: Silicon tetrabromide SiBr4 No. 31

Symmetry Td Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

ai Vi Sym. stretch 249 C

cm~l (Gas)

ia

cm~l (Liquid)

249 (4) p

e V2 Deg. deform 90 C ia 90 (3)

fz Vi

Vi Deg. stretch

Deg. deform

487 C

137 C

487 (1)

137 (3)

References

[1] R. B.Trumpy, Z. Phys. 68, 675 (1931).

[2] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (\an Nostrand, New Lork, 1945).

13] R. M. L. Delwaulle, J. Phys. Chem. 56, 355 (1952).

[4] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A,240, 499 (1957).

[5] Th. M. Radhakrishnan, Z. Phys. Chem. (Frankfurt am Main) 35, 247 (1962).

23
Molecule: Silicon tetraiodide Sil 4 No. 32

Symmetry Td Symmetry number 6 = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Liquid)

ai vi Sym. stretch 168 C ia 168 S, p

e V2 Deg. deform 63 C ia 63 M, dp

ft V2 Deg. stretch 405 C 405 W, dp

Vi Deg. deform 94 C 94 S, dp

Reference

[1] R. M. L. Delwaulle, J. Phys. Chem. 56, 355 (1952).

[2] R. M. L. Delwaulle and F. Francois, J. Phys. Radium 15, 206 (1954).

Molecule: Germane GeH4 No. 33

Symmetry Td Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

Oi V\ Sym. stretch 2106 B

cm-1 (Gas)

ia

cm-1 (Gas)

2106 S, p

e V2 Deg. deform 931 D ia, a930.9 920 W

h V2 Deg. stretch 2114 B 2113.6 2106 W

Vi Deg. deform 819 B 819.3

(liquid)

816 W

(liquid)

a Observed in the infrared through Coriolis interaction with v\. References

[1] IR. J. W. Straley, C. H. Tindal, and H. H. Nielsen, Phys. Rev. 62, 161 (1942).

[2] R. K. Schafer and J. M. Gonzalez Barredo, Z. Phys. Chem. (Leipzig) 193, 334 (1944.)

[3] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[4] IR.R. L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurt am Main) 9, 29 (1956).

[5] IR. A. A. Chalmers and D. C. McKean, Spectrochim. Acta 21, 1941 (1965).

24
Molecule : Germane-di GeHaD No. 34

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~1 (Gas) (Gas)

ai Vl GeH3 s-stretch 2106 C 2106

V2 GeD stretch 1520 B 1520.4 M

Vz GeH3 s -deform 820 C 820 S

e V 4 GeH3 d-stretch 2112 B 2112 S

Vz GeH3 d-deform 901 C 901 W

Vz GeH3 rock 706 C 706 S

References

[1] IR. L. P. Lindeman and M. K. Wilson, J. Chem. Phys. 22, 1723 (1954).

[2] IR.R. L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurt am Main) 9, 29 (1956).

Molecule: Germane-d2 GeH2D2 No. 35

Symmetry C2v Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas)

ai Vi GeH2 s-stretch 2112 C 2112

V2 GeD2 s-stretch 1512 C 1512

vz GeH2 scis 881 B 881

V\ GeD2 scis 620 C 620

a2 Vz GeH2 twist 807 E 807

bi Vz GeH2 a-stretch 2112 C 2112

V7 GeH2 rock 657 C 657

b2 vz GeD2 a-stretch 1522 C 1522

V9 GeH2 wag 770 C 770

Reference

[1] IR. L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurtam Main) 9, 29 (1956).

25
Molecule: Germane-d3 GeHD3 No. 36

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Gas)

at Vi GeH stretch 2112 B 2112.4

l>2 GeD 3 s-stretch 1504 B 1504

V 3 GeD3 s-deform 595 C 595

e Vi GeD3 d-stretch 1522 C 1522

Vh GeH bend 792 B 792.3

ve GeD3 d-deform 625 C 625

References

[1] IR. L. P. Lindeman and M. K. Wilson, J. Chem. Phys. 22, 1723 (1954).

[2] IR.R. L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurt am Main) 9, 29 (1956).

Molecule: Germane-cU GeD4 No. 37

Symmetry Td Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas) (Gas)

ai Vi Sym. stretch 1504 C ia 1504

e V2 Deg. deform 665 D ia, a665 W

ft vz Deg. stretch 1522 B 1522.2 S

Vi Deg. deform 596 C 596 S

“ Observed in the infrared through Coriolis interaction with v\. Reference

[1] IR.R. L. P. Lindeman and M. K. Wilson, Z. Phys. Chem. (Frankfurt am Main) 9, 29 (1956).

26
Molecule: Germanium tetrachloride GeCl4 No. 38

Symmetry Td Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

at

e

V\ Sym. stretch 396 C

cm-1 cm-1 (Liquid)

396 (10)

134 (6)

453 (1)

172 (6)

V2 Deg. deform 134 C

ft Vz Deg. stretch 453 C

Vi O

Deg.© deform 172 C

References

[1] R. R. R. Haun and W. D. Harkins, J. Amer. Chem. Soc. 54, 3917 (1932).

[2] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).

Molecule: Germanium tetrabromide GeBr4 No. 39

Symmetry Td Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

at

ef%

Vl

V2vz

Vi

Sym. stretch

Deg. deform

Deg. stretch

Deg. deform

235 C

79 C

327 C

112 C

cm-1 cm-1 (Liquid)

235

79

327

112

Reference

[1] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).

27
Molecule: Tin tetrachloride SnCl4 No. 40

Symmetry T(i Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

«i V\ Sym. stretch 366 C

cmr1

ia

cmr1 (Liquid)

366 (10) e V2 Deg. deform 104 C ia 104 (5)

vz

Vi Deg. stretch

Deg. deform

403 C

134 C

403 (6)

134 (6)

References

[1] R. R. R. Haun and W. D. Harkins, J. Amer. Chem. Soc. 54, 3917 (1932).

[2] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).

Molecule: Tin tetrabromide SnBr4 No. 41

Symmetry Tj Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

ai V\ Sym. stretch 220 C

cm-1

ia

cmr1 (Liquid)

220 (4) e Vi Deg. deform 64 C ia 64 (2)

h Vz

Vi Deg. stretch

Deg. deform

279 C

88 C

279 (3)

88 (4)

References

[1] R. B. Trumpy, Z. Phys. 68, 675 (1931).

[2] R. R. R. Haun and W. D. Harkins, J. Amer. Chem. Soc. 54, 3917 (1932).

[3] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London), Ser. A, 240. 4Q9 (1957).

28
Molecule : Silyl fluoride SiH3F No. 42

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-i cm

~1 (Gas)

0,1 Vl SiH 3 s-stretch 2206 D 2206 OY (v4). V2 SiH 3 s-deform 990 C 990 S

vz SiF stretch 872 B 872 M

e Vi SiH3 d-stretch 2196 C 2196 M

Vh SiH3 d-deform 956 C a956 M

V 6 SiH 3 rock 728 B 728. 1 M

a The band center was reestimated by Duncan on the basis of the data of Newman et al. [3]. References

[1] IR. F. A. Andersen and B. Bak, Acta Chem. Scand. 8, 738 (1954).

[2] IR. C. Newman, J. K. O’Loane, S. R. Polo, and M. K. Wilson, J. Chem. Phys. 25, 855 (1956).

[3] Th. J. L. Duncan, Spectrochim. Acta 20, 1807 (1964).

Molecule: Silyl chloride SiH3Cl No. 43

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas)

Oi Vi SiH 3 s-stretch 2201 D 2201 OY (v4). V2 SiH 3 s-deform 949 D 949 OY (vs). Vz SiCl stretch 551 C 551 S

e V\ SiH 3 d-stretch 2195 B 2195 S

V5 SiH3 d-deform 954 B 954.4 S

V6 SiH 3 rock 664 B 664.0 M

References

[1] IR. A. Monfils, J. Chem. Phys. 19, 138 (1951).

[2] IR. A. Monfils, C. R. 236, 795 (1953).

[3] IR. C. Newman, J. K. O’Loane, S. R. Polo, and M. K. Wilson, J. Chem. Phys. 23, 855 (1956).

[4] Th. J. L. Duncan, Spectrochim. Acta 20, 1807 (1964).

29
Molecule: Silyl bromide SiH3Br No. 44

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas)

«1 V\ SiH3 s-stretch 2200 D 2200 OV (. 4 ).

V<1 SiH 3 s-deform. 930 C 930 S

V 3 SiBr stretch 430 C 430 M

e V\ SiH 3 d-stretch 2196 C 2196 S

Vb SiH 3 d-deform 950 B 950.4 S

V 6 SiH 3 rock 633 B 632.6 S

References

[1] IR. D. W. Mayo, H. E. Opitz, and J. S. Peake, J. Chem. Phys. 23, 1344 (1955).

[2] IR. C. Newman, J. K. O’Loane, S. R. Polo, and M. K. Wilson, J. Chem. Phys. 25, 855 (1956).

[3] Th. J. L. Duncan, Spectrochim. Acta 20, 1807 (1964).

Molecule: Bromotrichlorosilane SiBrCl3 No. 45

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Liquid)

ai V\ SiCl 3 s-stretch 545 C 545 W, p

l>2 SiBr stretch 368 C 368 S, p

Vz SiCl 3 s-deform 191 C 191 M,p

e V\ SiCl 3 d-stretch 610 C 610 M, dp

SiCl 3 rock 205 C 205 M, dp

V6 SiCl 3 d-deform 135 C 135 M, dp

References

[1] R. M. L. Delwaulle, M. B. Buisset, and M. Delhaye, J. Amer. Chem. Soc. 74, 5768 (1952).

[2] R. M. L. Delwaulle, J. Phys. Chem. 56, 355 (1952).

[3] Th. Y. Kakiuchi, Bull. Chem. Soc. Japan 26, 260 (1953).

30
Molecule: Trichloroiodosilane SiCl3I No. 46

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm

~1 (Liquid)

ai Vi SiCl 3 s-stretch 519 C 519 W, p

V2 Sil stretch 333 C 333 S. p

Vz SiCl 3 s-deform 169 C 169 M, p

e Vi SiCl 3 d-stretch 600 C 600 W, dp

Vz SiCl 3 rock 197 C 197 W. dp

V6 SiCl 3 d-deform 123 C 123 Mi dp

References

See No. 45.

Molecule: Tribromochlorosilane SiBr3Cl No. 47

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cmr1 (Liquid)

ai V\ SiCl stretch 579 C 579 W, p

V2 SiBr3 s-stretch 288 C 288 S, p"

SiBr3 s-deform 159 C 159 M, p

e SiBr 3 d-stretch 498 C 498 M. dp

^5 SiBr3 d-deform . 173 C 173 W, dp

V6 SiCl bend 101 C 101 M, dp

References

See No. 45.

31
Molecule: Chlorotriiodosilane SiCll3 No. 48

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Liquid)

ai V\ SiCl stretch 557 C 557 W, p

Vz Sil 3 s-stretch 220 C 220 S, p

Vz Sil 3 s-deform 114 C 114 S* p

e Vi Sil 3 d-stretch 411 C 411 W, dp

Vs Sil 3 d-deform 134 C 134 W, dp

V6 SiCl bend 73 C 73 S, dp"

References

See No. 45.

Molecule: Dibromodichlorosilane SiBr2Cl2 No. 49

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Liquid) ai V\ SiCl 2 s-stretch 563 C 563 M, p

V2 SiBr2 s-stretch 326 C 326 S, p

v% SiCl 2 scis 182 C 182 S’ p

Vi SiBr2 scis 111 C 111 M,"p

a2 vs SiCl2 twist 122 C 122 M, p

bi Vq SiCl2 a-stretch 605 C 605 W, dp

V7 SiCl 2 rock 191 E 191 VW " b2 Vs SiBr2 a-stretch 508 C 508 W, dp

V9 SiBr2 rock 174 C 174 W, dp

References

See No. 45.

32
Molecules Sulfur hexafluoride SF6 No. 50

Symmetry Oh Symmetry number d = 24

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas) (Gas)

dig Vi Sym. stretch 774 B ia 773.5 VS

eg V2 Deg. stretch 642 B ia 641.7 W

flu vz Deg. stretch 948 C 947.5 ia

V4 Deg. deform 616 C 615.5 ia

f2g V5 Deg. deform 525 C ia 525 W

f'2u V6 Deg. deform 347 E ia ia OC (2ve ) [3].

References

[1] IR. S. Abramowitz and I. W. Levin, J. Chem. Phvs. 44, 3353 (1966).

[2] IR.R. B. Weinstock and G. L. Goodman, Advan. Chem. Phys. 9, 169 (1966), and references cited there.

[3] R. H. H. Claassen, G. L. Goodman, J. H. Holloway, and H. Selig, J. Chem. Phys. 53, 341 (1970).

Molecule: Selenium hexafluoride SeF6 No. 51

Symmetry Oh Symmetry number d = 24

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cmr1 (Gas) (Gas)

dig Vi Sym. stretch 707 B ia 706.9 VS

e0 V2 Deg. stretch 659 B ia 658.7 W

flu vz Deg. stretch 780 C 780 ia

Vl Deg. deform 437 C 437 ia

fzg vz Deg. deform 405 C ia 405 W

flu vz Deg. deform 264 E ia ia OC (2v6) [3].

References

[1] IR.R. B. Weinstock and G. L. Goodman, Advan. Chem. Phys. 9, 169 (1966), and references cited there.

[2] IR. S. Abramowitz and I. W. Levin, Inorg. Chem. 6, 538 (1967).

[3] R. H. H. Claassen, G. L. Goodman, J. H. Holloway, and H. Selig, J. Chem. Phys. 53, 341 (1970).

33
Molecule: Molybdenum hexafluoride MoF6 No. 52

Symmetry Oh Symmetry number d = 24

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm

~1 (Gas) (Gas)

dig V\ Sym. stretch 742 B ia 741.5 VS, p

eg V2 Deg. stretch 652 B ia 651.6 W, dp

flu vz Deg. stretch 741 C 741 VS ia

V\ Deg. deform 264 C 264 S ia

fig Vh Deg. deform 318 C ia 318 W, dp

flu V6 Deg. deform 116 E ia ia OC (2i/ 6 ) [3].

References

[1] IR.R. H. H. Claassen, H. Selig, and J. G. Malm, J. Chem. Phys. 36, 2888 (1962).

[2] IR.R. B. Weinstock and G. L. Goodman, Advan. Chem. Phys. 9, 169 (1966), and references cited there.

[3] R. H. H. Claassen, G. L. Goodman, J. H. Holloway, and H. Selig, J. Chem. Phys. 53, 341 (1970).

Molecule: Tungsten hexafluoride WF6 No. 53

Symmetry Oh Symmetry number d = 24

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas) (Gas)

dig Vi Sym. stretch 771 B ia 771.0 VS, p

eg V2 Deg. stretch 677 B ia 677.2 W, dp

flu vz Deg. stretch 712 C 712 VS ia

V\ Deg. deform 258 C 258 S ia

fig Vh Deg. deform 320 C ia 320 W, dp

fin V6 Deg. deform 127 E ia ia OC (2ve) [3].

References

[1] IR.R. B. Weinstock and G. L. Goodman, Advan. Chem. Phys. 9, 169 (1966), and references cited there.

[2] IR. S. Abramowitz and I. W. Levin, Inorg. Chem. 6, 538 (1967).

[3] R. H. H. Claassen and H. Selig, Israel J. Chem. 7, 499 (1969).

34
Molecule: Uranium hexafluoride UF6 No. 54

Symmetry Oh Symmetry number d = 24

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

Cl\g V\ Sym. stretch 667 B

cm”1 (Gas)

ia

cmr1 (Gas)

667.1 VS

eg Vi Deg. stretch 533 B ia 532.5 W

flu V% Deg. stretch 626 C 626 ia

V\ Deg. deform 186 C 186.2 ia

fto Vb Deg. deform 202 C ia 202 W

flu V6 Deg. deform 142 E ia ia OC (2ve) [3],

References

[1] IR.R. B. Weinstock and G. L. Goodman, Advan. Chem. Phys. 9, 169 (1966), and references cited there.

[2] IR. B. Frice and H. H. Claassen, J. Chem. Phys. 46, 4603 (1967).

[3] R. H. H. Claassen, G. L. Goodman, J. H. Halloway, and H. Selig, J. Chem. Phys. 53, 341 (1970).

35
Molecule : Diborane

Symmetry D2h

10B2H6 Symmetry number d = 4

No. 55

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Gas)

dg Vi BH2 s-stretch 2537 C ia 2537 YS

Vi Ring stretch 2110 C ia 2110 S

V 3 BH2 scis 1186 C ia 1186 M

VI Ring deform 816 C ia 816 S

Q u Vh BH2 twist 833 C ia, ia

a833 . 1 YW

big V6 Ring stretch 1768 C ia 1768 W

Vi BH2 wag 850 E ia OC (vi + J'io). b\ u V8 BH2 a-stretch 2625 C 2625 VS ia

Vq BH2 rock 955 E ia CF [9]. Vio Ring puckering 368 C 368 S ia

b^g Vn BH2 a-stretch 2640 E ia 2640 W, b

Vn BH2 rock 930 E ia OC frio vn) [61. biu Viz Ring stretch 1920 E / 1882 M 1 ia FR (vq + j^).

1(1992 W) / Vli BU2 wag 977 C 977 S ia

V15 BH2 twist 1012 E ia CF. b bzu Vl6 BH2 s-stretch 2528 C 2528 YS ia vn Ring deform 1606 C 1606 YS ia

V18 BH2 scis 1181 C 1181 YS ia

a Observed very weakly and also confirmed by combination bands.

b Estimated from vu of nB2H6. References

[1] R. T. F. Anderson and A. B. Burg. J. Chem. Phys. 6, 586 (1938).

[2] IR.R. F. Stitt, J. Chem. Phys. 9, 780 (1941).

[3] Th. R. P. Bell and H. C. Longuet-Higgins, Proc. Roy. Soc. (London), Ser. A, 183, 357 (1945).

[4] IR. W. C. Price, J. Chem. Phys. 16, 894 (1948).

[5] IR.R. A. N. Webb, J. T. Neu, and K. S. Pitzer, J. Chem. Phys. 17, 1007 (1949).

[6] IR.R. R. C. Lord and E. N.elsen, J. Chem. Phys. 19, 1 (1951).

[7] IR. W. J. Lehman, J. F. Ditter, and J. Shapiro, J. Chem. Phys. 29, 1248 (1958).

[8] R. R. C. Taylor and A. R. Emergy, Spectrochim. Acta 10, 419 (1958).

[9] IR. J. T. Kaufman, W. S. Koski, and R. Anacreon, J. Mol. Spectrosc. 11, 1 (1963).

[10] Th. T. Ogawa and T. Miyazawa, Spectrochim. Acta 20, 557 (1964).

[11] IR. W. L. Smith and I. M. Mills, J. Chem. Phys. 41, 1479 (1964).

36
Molecule: Diborane nB2H6 No. 56

Symmetry D2h Symmetry number d = 4

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Liquid) a g Vl BH2 s-stretch 2524 C ia 2524 (10) p

V2 Ring stretch 2104 C ia 2104 (10) p

V 3 BH2 scis 1180 C ia 1180 (7)

V\ Ring deform 794 C ia 794 (10) p

V5 BH2 twist 833 C ia, ia

a833 .

VW

big V 6 Ring stretch 1768 E ia / 1788 (1) dp 1FR (n + Vg). \1747 (1) dp 1 BHo wag 850 E ia OC (v7 + Vio).

Vs BH2 a-stretch 2612 C 2612 VS ia

V9 BH2 rock 950 E ia fOC (vs + Vg). \OC lyg + no).

VlO Ring puckering 368 C 368 S ia

b‘2g Vll BH2 a-stretch 2591 C ia 2591 (9) dp

BH2 rock 915 E ia OC (no + ^ 12)

• btu Vis Ring stretch 1915 E / 1887 M 1 ia

\ (1999 W) / VIA BH2 wag 973 C 973 S ia

bzg V15 BH2 twist 1012 C ia 1012 (5) dp

bz u via BH2 s-stretch 2525 C 2525 VS ia vn Ring deform 1602 C 1602 VS ia

vis BH2 scis 1177 C 1177 VS ia

a Observed very weakly and also confirmed by combination bands.

References

See No. 55.

37
Molecule Diborane-d6 10B2D6 Symmetry l)2h Symmetry number d = 4

No. 57

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas) (Liquid)

Og vi J3JD 2 s-stretch 1860 E ia / 1880 VS, p 1FR (2, 3 ). \1833 S, p / V2 Ring stretch 1511 C ia 1511 VS, p

v% BD2 scis 929 C ia 929 p

Vi Ring deform 726 C ia 726 VS, p

Ou Vh BD2 twist 592 D a592 VW ia

big V(j Ring stretch 1273 C ia 1273 (2) dp

Vi BD2 wag 870 E ia OC (, 5 + ,7 ). b\u V8 BD2 a-stretch 1999 C 1999 YS ia

BD2 rock 705 E ia OC (,9 + , 10 ). Vio Ring puckering 262 C 262 M ia

l>2 g vn BD2 a-stretch 1980 E ia / 1975 (9) dp

1(2000 (5))dp

BE), rock 740 E ia OC (,10 ^ 12 ). VlZ Ring stretch 1465 E / 1491 M \ ia FR (, 5 + v7 j. \1459 MS j vn BD2 wag 728 C 728 S ia

bzg vn BD2 twist 730 C ia 730 (4) dp

bzu vn BD2 s-stretch 1845 C / 1857 VS 1 ia FR (,3 + ,is). \(1799 S) / vn Ring deform 1205 C 1205 VS ia

Vl8 BD2 scis 881 C 881 VS ia

a Observed very weakly and also confirmed by combination bands.

References

fl] IR. A.

[2] IR.R. R.

[3] R. R.

[4] Th. T.

N. Webb, J. T. Neu, and K. S. Pitzer, J. Chem. Phys. 17, 1007 (1949). C. Lord and E. Nielsen, J. Chem. Phys. 19, 1 (1951). C. Taylor and A. R. Emergy, Spectrochim. Acta 10, 419 (1958).

Ogawa and T. Miyazawa, Spectrochim. Acta 20, 557 (1964).

38
Molecule: Carbon dioxide 12C16C>2 No. 58

Symmetry D^h Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

*o+ V\ Sym. stretch 1333 C

cm~l (Gas)

ia

cm~l (Gas)

f 1388. 15 JFR (2x2).

Tu V2 Bend 667 A 667.38 S

\ 1285. 40

ia

<T U+ VZ Antisym. stretch 2349 A 2349.16 VS ia

References

[1] IR. E. K. Plyler, L. R. Blaine, and E. D. Tidwell, J. Res. NBS 55, 183 (1955).

[2] IR. C. P. Courtoy, Can. J. Phys. 35, 608 (1957).

[3] R. B. P. Stoicheff, Can. J. Phys. 36, 218 (1958).

[4] IR. C. P. Courtoy, Ann. Sci. Soc. Bruxelles (1) 73, 5 (1959).

[5] Th. G. A. Amat and M. Pimbert, J. Mol. Spectrose. 16, 278 (1965).

[6] IR. H. R. Gordon and T. K. McCubbin, Jr., J. Mol. Spectrose. 18, 73 (1965); 19, 137 (1966).

[7] IR. A. Chedin and Z. Cibla, Cah. Phys. 21, 129 (1967).

Molecule: Carbon dioxide 13C1602 No. 59

Symmetry D^h Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

<^+ Vi Sym. stretch 1334 C

cm~l (Gas)

ia

cmr1 (Gas)

(1369.90 1 FR (2,2 ).

7r u V2 Bend 649 A 648.91 S

\ 1266. 03

ia

/

(J u+ vz Antisym. stretch 2283 A 2283.48 VS ia

References

[1] R. B. P. Stoicheff, Can. J. Phys. 35, 608 (1957).

[2] IR. C. P. Courtoy, Ann . Sci. Soc. Bruxelles (1), 73, 5 (1959).

[3] Th. G. Amat and M. Pimbert, J. Mol. Spectrose. 16, 278 (1965).

[4] Th. I. Suzuki, J. Mol. Spectrose. 25, 479 (1968).

39
Molecule: Carbon disulfide 12C32S2 No. 60

Symmetry Dxh Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas) (Gas)

*g+ Vi Sym. stretch 658 A ia 657.98

7T u V2 Bend 397 B 396.8 ia

<J U+ vz Antisym. stretch 1535 B 1535.35 ia

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[2] R. B. P. Stoicheff, Can. J. Phys. 36, 218 (1958).

[3] IR. D. Ager, E. K. Plyler, and E. D. Tidwell, J. Res. Nat. Bur. Stand. (U.S.), 66A (Phys. and Chem.) No. 3, 259-264

(1962).

Molecule: Carbonyl sulfide 12C16032S No. 61

Symmetry CwV Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

<T+ Vi CO stretch 2062 A

cm

~1 (Gas)

2062.22

cm-1 (Liquid)

2050 W

TT V2 Bend 520 A 520.41 521 W dp

cr+ Vz CS stretch 859 B 858.95 858 M p

References

[1] R. Landolt-Bornstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik,”

6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln I. (Springer-Yerlag, Berlin, Gottingen, Heidelberg, 1951).

[2] IR. A. G. Maki, E. K. Plyler, and E. D. Tidwell, J. Res. Nat. Bur. Stand. (U.S.), 66A, (Phys. and Chem.) No. 2, 163-167

(1962).

40
Molecule: Hydrogen cyanide HCN No. 62

Symmetry CMV Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

a+ V\ CH stretch 3311 A

cm-1 (Gas)

3311.47 S

cm-1 (Liquid)

3313 W

7T Vi Bend 712 A 711.98 VS 712 W

<j+ V3 CN stretch 2097 A 2096.85 W 2089 S

References

[1] R. Landolt-Bomstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik.”

6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln I. (Springer -Verlag, Berlin, Gottingen, Heidelberg, 1951).

[2] IR. H. C. Allen, Jr., E. D. Tidwell, and E. K. Plyler, J. Chem. Phys. 25, 302 (1956).

[3] IR. A. G. Maki and L. R. Blaine, j. Mol. Spectrosc. 12, 45 (1964).

Molecule: Deuterium cyanide DCN No. 63

Symmetry CMV Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

o-+ Vi CD stretch 2630 A

cm~l (Gas)

2630.30 S

cm-1 (Liquid)

2630

7V2 Bend 569 A 569.04 VS 569

<r+ V3 CN stretch 1925 A 1925.26 W 1906

References

[1] R. Landolt-Bomstein, "Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik,”

6. Auflage, I. Band, Atom-und Molekularphysik, 2. Teil, Molekeln I. (Springer -Verlag, Berlin, Gottingen, Heidelberg, 1951).

[2] IR. H. C. Allen, Jr., E. D. Tidwell, and E. K. Plyler, J. Chem. Phys. 25, 302 (1956).

[3] IR. A. G. Maki, E. K. Plyler, and R. Thibault, J. Opt. Soc. Amer. 54, 869 (1964).

41
Molecule: Cyanogen chloride 35C1CN No. 64

Symmetry C^v Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

<T+ Vi CN stretch 2216 A

cm

~1 (Gas)

2215.6 VS

crn~l (Liquid)

2206 (10)

7

T

V2 Bend 378 A 380 S 394 (3) RP [2].

(J+ vz CC1 stretch 744 C / 782.6 S

j 730 (5) FR (2 [2].1 714.0 S

References

[1] IR.R. W. 0. Freitag and E. R. Nixon, J. Chera. Phys. 24, 109 (1956), and references cited there.

[2] IR. W. J. Lafferty, D. R. Lide, and R. A. Toth, J. Chem. Phys. 43, 2063 (1965).

Molecule: Cyanogen chloride 37C1CN No. 65

Symmetry C^v Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cr+ Vi CN stretch 2215 A

cm~l (Gas)

2215.3 VS

cmr1 (Liquid)

2206 (10)

7T V2 Bend 378 A 380 S 394 (3) RP [2]. a+ vz CC1 stretch 736 C 730 (5) FR (2 v 2 ) [2].

References

See No. 64.

42
Molecule: Cyanogen bromide 79BrCN No. 66

Symmetry CMV Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

<7+ V\ CN stretch 2198 A

cm~l (Gas)

2198.3

cm~l (Liquid)

2191

7T V2 Bend 342 A 341.5 357 RP [2].

(T+ Vz CBr stretch 575 C 575 568

References

[1] IR.R. W. 0. Freitag and E. R. Nixon, J. Chem. Phys. 24, 109 (1956), and references cited there.

[2] IR. A. G. Maki and C. T. Gott, J. Chem. Phys. 36, 2282 (1962).

[3] IR. A. G. Maki, J. Chem. Phys. 38, 1261 (1963).

Molecule: Cyanogen bromide 81BrCN No. 67

Symmetry CMV Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

<r+ V\ CN stretch 2198 A

cm~l (Gas)

2198.3

cm~l (Liquid)

2191

TT V2 Bend 342 A 341.5 357 RP [2].

<7+ vz CBr stretch 575 C 575 568

References

See No. 66.

43
Molecule: Formaldehyde H2CO No. 68

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas) (Gas)

ai Vl CH2 s-stretch 2783 A 2782.5 S 2781.6 S

V2 CO stretch 1746 A 1746.1 VS 1742.3 W

vz CH2 scis 1500 A 1500.1 S 1499.7 M

b\ Vi CH2 a-stretch 2843 A 2843.1 VS 2866 W

vz CH2 rock 1249 A 1249.1 S

b2 V6 CH2 wag 1167 A 1167.3 S

References

[1] R. D. W. Davidson, B. P. Stoicheff, and H. J. Bernstein, J. Chem. Phys. 22, 289 (1954).

[2] IR. H. H. Blau, Jr. and H. H. Nielsen, J. Mol. Spectrosc. 1, 124 (1957).

[3] IR. K. B. Harvey and J. F. Ogilvie, Can. J. Chem. 40, 85 (1962).

[4] IR.Th. T. Nakagawa, H. Kashiwagi, H. Kurihara, and Y. Morino, J. Mol. Spectrosc., 31, 436 (1969).

Molecule: Formaldehyde-di HDCO No. 69

Symmetry C3 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Gas)

a' v\ CH stretch 2844 D 2844.1 S 2846.2 S FR ( vz + vz). V2 CD stretch 2121 D 2120.7 S 2120.3 S FR (2j/ 6 , 2vz).

vz CO stretch 1723 A 1723.4 VS 1723.2 VS

Vi CHD scis 1400 B 1400.0 S 1397.4 M

vz CHD rock 1041 D 1041 S

a" V& CHD wag 1074 C 1074 S

Reference

[1] IR.R. D. W. Davidson, B. P. Stoicheff, and H. J. Bernstein, J. Chem. Phys. 22, 289 (1954).

44
Molecule: Formaldehyde-d2 D2CO No. 70

Symmetry C2v Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm

~1 (Gas)

Oi V\ CD2 s-stretch 2056 D 2056.4 S FR (2, 3). V2 CO stretch 1700 B 1700 VS

vz CD2 scis 1106 C 1106.0 S

bt VA CD2 a-stretch 2160 C 2160.3 VS

Vz CD2 rock 990 C 990.2 S

b2 V6 CD2 wag 938 E 938 S

Reference

[1]

IR. E. S. Ebers and H. H. Nielsen, J. Chem. Phys. 6, 311 (1938).

Molecule: Methane CH4 No. 71

Symmetry T(i Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

ai Vi Sym. stretch 2917 A

cm~l (Gas)

ia

cm-1 (Gas)

2917.0

e V2 Deg. deform 1534 A ia, a 1533 1533.6

ft V3 Deg. stretch 3019 A 3018.9 3019.5

VA Deg. deform 1306 C 1306.2

a Observed in the infrared through Coriolis interaction with [5]. References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[2] IR. H. C. Allen, Jr., and E. K. Plyler, J. Chem. Phys. 26, 972 (1957).

[3] R. M. A. Thomas and H. L. Welsh, Can. J. Phys. 38, 1291 (1960).

[4] R. J. Herranz and B. P. Stoicheff, J. Mol. Spectrosc. 10, 448 (1963).

[5] IR. J. Herranz, J. Morcillo, and A. Gomez, J. Mol. Spectrosc. 19, 266 (1966).

45
Molecule: Methane-di CH3D No. 72

Symmetry C3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Gas)

ai v\ CH3 s-stretch 2945 E / 2973 M

\2914 M

\ FR (2. 5 ). } V2 CD stretch 2200 A 2200.0 M

vz CH3 s-deform 1300 C 1300 M 1306

e Vi CH3 d-stretch 3017 B 3016.9 S

vs CH3 d-deform 1471 C 1471 W

V6 CH3 rock 1155 C 1155 M 1156

References

[1] IR.R. G. Herzberg, Infrared, and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer- cnees cited there*

[2] IR. J. K. Wilmhurst and H. J. Bernstein, Can. J. Chem. 35, 226 (1957).

[3] IR. H. C. Allen, and E. K. Plyler, J. Res. NBS 63, 145 (1959).

[4] IR. L. H. Jones, J. Mol. Spectrosc. 4, 86 (1960).

Molecule: Methane-d2 CH2D2 No. 73

Symmetry C2v Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm

~1 (Gas) (Gas)

ai Vi CH2 s-stretch 2974 C 2976 M 2974

V2 CD2 s-stretch 2202 C 2202 W

V 3 CH2 scis 1436 C 1436 W

V 4 CD2 scis 1033 C 1033 S 1034

a2 vs CH2 twist 1333 C ia, a 1329 W 1333

hi ve CH2 a-stretch 3013 C 3013 S

.7 CH2 rock 1090 C 1090 S 1090

b* Vs CD2 a-stretch 2234 C 2234 M

V9 CH2 wag 1234 C 1234 M

a Observed in the infrared through Coriolis interaction with .9. References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 4945), and refer- ences cited there*

[2] IR. J. K. Wilmshurst and H. J. Bernstein, Can. J. Chem. 35, 226 (1957).

46
Molecule: Methane-d3 CHD3 No. 74

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cmr1 (Gas) (Gas)

a i V\ CH stretch 2993 C 2993 M

V2 CD3 s-stretch 2142 C 2142 M 2141

vz CD3 s-deform 1003 C 1003 M

e Vl CDs d-stretch 2263 C 2263 M 2269

Vz CD3 rock 1291 C 1291 M 1299

V6 CD3 d-deform 1036 C 1036 S 1046

References

See No. 73.

Molecule: Methane-d4 CD4 No. 75

Symmetry Tj Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

ai v\ Sym. stretch 2109 B

cmr1 (Gas)

ia

cmr1 (Gas)

2108.9

e V2 Deg. deform 1092 B ia, a 1092 1091.9

vz Deg. stretch 2259 A 2259.3 2259.3

VA Deg. deform 996 B 996.0

a Observed in the infrared through Coriolis interaction with [5]. References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer- cnees cited there.

[2] IR. H. M. Kaylor and A. H. Nielsen, J. Chem. Phys. 23, 2139 (1955).

[3] R. G. C. Shepherd and H. L. Welsh, J. Mol. Spectrosc. 1, 277 (1957).

[4] R. R. A. Olafson, M. A. Thomas, and H. L. Welsh, Can. J. Phys. 39, 419 (1961).

[5] IR. H. Herranz, J. Morcillo, and A. Gomez, J. Mol. Spectrosc. 19, 266 (1966).

47
Molecule: Carbon tetrafluoride CF4 No. 76

Symmetry Td Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

«i Vl Sym. stretch 909 B

cm-1 (Gas)

ia

crn~l (Gas)

908.5 S

e V2 Deg. deform 435 B ia 435.0 S

fz V3 Deg. stretch 1281 D 1282.6 VS 1283.0 W FR (2 * 4).

VA Deg. deform 632 B

1260.9 VW

631.73 VS

1263 VW

631.2 S

References

[1] R-

[2] IR.

[3] IR.Th.

[4] IR.

[5] IR.Th.

[6] R.

[7] IR.

[8] IR.

[9] IR.

[10] IR.

D. M. Yost, E. N. Lassettre, and S. T. Gross, J. Chem. Phys. 4, 325 (1936). C. R. Baeley, J. B. Hale, and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 167, 555 (1938). E. K. Plyler and W. S. Benedict, J. Res. NJBS 47, 202 (1951), RP 2245.

P. J. H. Woltz and A. H. Nielsen, J. Chem. Phys. 20, 307 (1952).

W. F. Edgell and R. E. Moynihan, J. Chem. Phys. 27, 155 (1957). B. Monostri and A. Weber, J. Chem. Phys. 33, 1867 (1960).

S. Abramowitz and R. Bauman, Spectrochim. Acta 17, 127 (1961). A. Maki, E. K. Plyler, and R. Thibault, J. Chem. Phys. 37, 1899 (1962).

S. Abramowitz and R. Bauman, J. Chem. Phys. 39, 2757 (1963). A. A. Chalmers and D. C. McKean, Spectrochim. Acta 22, 251 (1966).

Molecule: Carbon tetrachloride CCI4 No. 77

Symmetry Td Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

Oi V\ Sym. stretch 459 C

cm~l (Gas)

ia

cm~l (Liquid)

458.7 (10) p

e V2 Deg. deform 217 C ia 217.0(7) dp

h vz Deg. stretch 776 E / 789 VS 790.4 (4) dp IEK (vi + r 4).

V\ Deg. deform 314 C

\ 768 VS

309.9 W

(liquid)

761.7(4) dp

313.5(9) dp

/

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[2] R. J. P. Zietlow, F. F. Cleveland, and A. G. Meister, J. Chem. Phys. 18, 1076 (1950).

[3] IR. J. R. Madigan and F. F. Cleveland, J. Chem. Phys. 19, 119 (1951).

[4] IR. E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951), RP2245.

[5] IR. H. Yoshinaga, J. Chem. Phys. 23, 2206 (1955).

[6] R. D. A. Long, D. C. Milner, and A. G. Thomas, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).

[7] R. M. Ito, Spectrochim. Acta 21, 731 (1965).

48
Molecule: Carbon tetrabromide CBr4 No. 78

Symmetry Td Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

ai V\ Sym. stretch 267 C

cm-1 (Liquid)

ia

cm-1 (Benzene

soln.)

267 (7) p

e V2 Deg. deform 122 C ia 122 (10) dp

h vz Deg. stretch 672 C 672 VS 671 (1) dp

Vi Deg. deform 182 C 182 (4) dp

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[2] R. A. G. Meister, S. E. Rosser, and F. F. Cleveland, J. Chem. Phys. 18, 346 (1950).

[3] IR.R. E. K. Plyler, W. H. Smith, and N. Acquista, J. Res. NBS 44, 503 (1950), RP2097.

[4] R. D. A. Long, D. C. Milner, and A. G. Thomas, Proc. Roy. Soc. (London), Ser. A, 240, 499 (1957).

Molecule: Carbon tetraiodide CI4 No. 79

Symmetry Td Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Solid) (Solid) ax Vi Sym. stretch 178 D ia 178 (10) e V2 Deg. deform 90 D ia 90 (4)

fz vz Deg. stretch 555 D 555 VS

Vi Deg. deform 125 E a / 123 W \ 123 (5)

\127 W 1

a Crystal field splitting.

Reference

[1] IR.R. H. Stammreich, Y. Tovares, and D. Bassi, Spectrochim. Acta 17, 661 (1961).

49
Molecule: Methylfluoride CH3F No. 80

Symmetry C3v Symmetry number d = 3

Sym. Approximate Selected

species No. type of mode value of

frequency

Infrared Raman Comments

cm~l (Gas)

cm~l

Ol v\ CH3 s-stretch 2930 E /2964 VS

(2863 S

\ FR (2vb ). i V2 CH3 s-deform 1464 A 1464 S

Vz CF stretch 1049 A 1048.6 S

e V\ CH3 d-stretch 3006 A 3005.8 S

Vf> CH3 d-deform 1467 A 1466.5 M

C1I 3 rock 1182 A 1182.4 M

References

[ 1 ] IR. K. P. Yates and H. H. Nielsen, Phys. Rev. 71, 349 (1947).

[2] IR. J. Pickworth and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 222, 443 (1954).

[3] IR. F. A. Anderson, B. Bak, and S. Brodersen, J. Chem. Phys. 24, 989 (1956).

[4] IR. W. L. Smith and I. M. Mills, J. Mol. Spectrosc. 11, 11 (1963).

[5] IR. E. W. Jones, E. J. L. Popplewell, and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 290, 490 (1966).

Molecule: Methylfluoride-d3 CD3F No. 81

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas)

ai V\ CD3 s -stretch 2110 E / 2090 \ FR (2j/ 6).

1 2150 )

V2 CD3 s-deform 1136 A 1136

vz CF stretch 991 A 991

e Vi CD3 d-stretch 2258 A 2258

Vh CD3 d-deform 1072 A 1072

V6 CD3 rock 903 A 903

References

[1] IR. J. Pickworth and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 222, 443 (1954).

[2] IR. W. F. Edgell and L. Parts, J. Amer. Chem. Soc. 78, 2358 (1956).

[3] IR. E. W. Jones, E. J. L. Popplewell, and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 290, 490 (1966).

50
Molecule: Methylchloride CH3CI No. 82

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas) (Liquid)

vi CH3 s-stretch 2937 E J2967.78 M 2955 VS, p \FR (2n).

\2879.28 M 2861 M ) V2 CH3 s-deform 1355 A 1354.9 S 1370 VW, p

V 3 CC1 stretch 732 A 732.1 S 709 VS, p

e Vi CH3 d-stretch 3039 B / 3039 . 31 S \3036 M, dp FR (3r 6 ) [ 6, 8]. \ 3042. 75 S / Vb CH3 d-deform 1452 A 1452.1 M 1446 W, dp

Vb CH3 rock 1017 A 1017.3 M 1016 W, dp

References

[1] R. J. Wagner, Z. Phys. Chem. B40, 439 (1938).

[2] IR. J. Pickworth and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 222, 443 (1954).

[3] IR. W. T. King, I. M. Mills, and B. Crawford, Jr., J. Chem. Phys. 27, 455 (1964).

[4] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).

[5] IR. E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Spectrochim. Acta 22, 669 (1966).

[6] IR. A. G. Maki and R. Thibault, J. Chem. Phys. 48, 2163 (1968).

[7] IR. M. Morillon-Chapey and G. Graner, J. Mol. Spectrosc. 31, 155 (1969).

[8] IR. M. Morillon-Chapey, Ph.D. Thesis (University of Paris, 1970).

Molecule: Methylchloride-d3 CD3CI No. 83

Symmetry C3 V Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas)

ai Vi CD3 s-stretch 2160 A 2160.28 S

V2 CD3 s-deform 1029 A 1028.7 S

vz CC1 stretch 701 A 701.4 S

e Vi CD3 d-stretch 2283 A 2283.3 S

Vb CD3 d-deform 1060 A 1059.9 M

Vb CD3 rock 768 A 767.6 M

References

[1] IR. J. Pickworth and H. W. Thompson, Proc. Roy. Soc. (London) Ser. A, 222, 443 (1954).

[2] IR. W. T. King, I. M. Mills, and B. L. Crawford, Jr., J. Chem. Phys. 27, 455 (1964).

[3] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).

[4] IR. E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Spectrochim. Acta 22, 659 (1966).

[5] IR. C. Alamichel, C. R. B268, 483 (1969).

51
Molecule: Methylbromide CH3Br No. 84

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas) (Liquid)

ai v\ CH3 s-stretch 2935 E /2972 M 2972 VS \FR (2 vs). (2862. 1 M 2862 W /

V2 CH3 s-deform 1306 A 1305.9 S 1309 W

Vz CBr stretch 611 A 611.1 S 609 S

e Vi CH3 d-stretch 3056 A 3056.35 S 3068 VS

Vb CH3 d-deform 1443 A 1442.7 M 1456 M

V6 CH3 rock 955 A 954.7 M 956 VW

References

[1] R. H. L. Welsh, M. F. Crawford, T. R. Thomas, and G. R. Love, Can. J. Phys. 30, 577 (1952).

[2] IR. H. B. Weissman, R. B. Bernstein, S. E. Rosser, A. G. Meister, and F. F. Cleveland, J. Chem. Phys. 23, 544 (1955).

[3] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).

[4] IR. Y. Morino, J. Nakamura, and S. Yamamoto, Bull. Chem. Soc. Japan 38, 459 (1965).

[5] IR. E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Spectrochim. Acta 22, 647 (1966).

[6] IR. T. L. Barnett and T. H. Edwards, J. Mol. Spectrosc. 20, 352 (1966).

Molecule: Methylbromide-d3 CD3Br No. 85

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas) ax V\ CD3 s-stretch 2160 A 2159.8 VS

V2 CD3 s-deform 992 A 992.0 VS

vz CBr stretch 577 A 576.7 S

e Vi CD3 d-stretch 2297 A 2297.3 M

Vb CD3 d-deform 1056 A 1055.6 S

V6 CD3 rock 713 A 713.0 M

References

[1] IR. H. B. Weissman, R. B. Bernstein, S. E. Roser, A. G. Meister, and F. F. Cleveland, J. Chem. Phys. 23, 544 (1955).

[2] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).

[3] IR. E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Spectrochim. Acta 22, 639 (1966).

52
Molecule: Methyliodide CH3I No. 86

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1

ai Vi CH3 s-stretch 2933 E

^LrdS) / 2969.8 M 1 FR 06 ). \2861.0 M } V2 CH3 s -deform 1252 A 1251.5 S

V 3 Cl stretch 533 A 532.8 S

e Vi CH3 d-stretch 3060 A 3060.06

Vb CH3 d -deform 1436 C 1435.5 M FR ( vz -J- v$)

,

V6 CH3 rock 882 A 882.4 M

References

[1] Th. W. T. King, I. M. Mills, and B. Crawford, Jr., J. Chem. Phys. 27, 455 (1957).

[2] IR. E. W. Jones and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 288, 50 (1965).

[3] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).

[4] IR. Y. Morino, J. Nakamura, and S. Yamamoto, J. Mol. Spectrosc. 22, 34 (1967).

[5] IR. T. L. Barnett and T. H. Edwards, J. Mol. Spectrosc. 23, 302 (1967).

Molecule: Methyliodide-d3 CD3 I No. 87

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm 1 cm~l

ai Vi CD3 s-stretch 2130 E /

i

(Gas)

2155.1 \ FR Os).

2081.0 } V2 CD3 s-deform 951 A 950.7

V2 Cl stretch 501 A 501.4

e Vi CD3 d-stretch 2298 A 2298

Vs CD3 d-deform 1049 A 1049.3

V6 CD3 rock 656 A 655.9

References

[1] Th. W. T. King, I. M. Mills, and B. Crawford, Jr., J. Chem. Phys. 27, 455 (1957).

[2] IR. E. W. Jones, R. J. L. Popplewell, and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 288, 39 (1965).

[3] IR. Y. Morino and J. Nakamura, Bull. Chem. Soc. Japan 38, 443 (1965).

[4] IR. R. W. Peterson and T. H. Edwards, J. Mol. Spectrosc. 38, 1 (1971).

53
Molecule: Trifluoromethane CHF3 No. 88

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas) (Liquid)

a\ vi CH stretch 3036 C 3036 S 3062 S, p

V2 CF3 s-stretch 1117 C 1117 VS, p

Vi CF3 s-deform 700 C 700 M 697 S, p

e Vi CH bend 1372 C 1372 M 1376 S, dp

Vh CF3 d-stretch 1152 C 1152 VS 1160 W, dp

V6 CF3 d-deform 507 C 507 M 508 VS, dp

References

[1] IR. H. J. Bernstein and G. Herzberg. J. Chem. Phys. 16, 30 (1948).

[2] R. D. H. Rank, E. R. Shull, and E. L. Pace, J. Chem. Phys. 18, 885 (1950).

[3] IR. E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951).

Molecule: Trichloromethane CHC13 No. 89

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cmr1 (Gas) (Gas)

tti Vi CH stretch 3034 B 3034.1 M 3030 W

V2 CC13 s-stretch 680 B 680 S 672 S

Vi CC13 s-deform 363 C 366 363 M

(liquid) e Vi CH bend 1220 B 1219.7 VS 1217 W

Vi CC13 d-stretch 774 B 774.0 VS 760 W

Vi CC13 d-deform 261 B 260 261 W

(liquid)

References

[1] R. J. R. Nielsen and N. E. Ward, J. Chem. Phys. 10, 81 (1942).

[2] IR.R. J. R. Madigan and F. F. Cleveland, J. Chem. Phys. 19, 119 (1951).

[3] IR. T. G. Gibian and D. S. Mckinney, J. Amer. Chem. Soc. 73, 1431 (1951).

[4] IR. A. E. Stanevich and N. G. Yaroslavskii, Opt. Spectrosc. 9, 31 (1961).

[5] IR. I. Suzuki, unpublished.

54
Molecules Trichloromethane-di CDC13 No. 90

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

a 1 ViV2V 3

Vi

Vh

V6

CD stretch

CC13 s-stretch

2266 C

659 B

cmr1 (Gas)

2266 W

658.5 S

cm~l (Liquid)

2255 (2) p

649 (7) p

369 (9) p

908 (1) dp

735 (2) dp

262 (10) dp

CC13 s-deform 369 C 366 W

e CD bend 914 B

(liquid)

913.9 VS

CC13 d-stretch 749 B 748 . 5 VS

CC13 d-deform 262 C 262 W

(liquid)

References

[1] R. J. P. Zietlow, F. F. Cleveland, and A. G. Meister, J. Chem. Phys. 18, 1076 (1950).

[2] IR.R. V. R. Madigan, F. F. Cleveland, W. M. Boyer, and R. B. Bernstein, J. Chem. Phys. 18, 1081 (1950).

[3] IR. R. B. Bernstein, A. G. Gordus, and F. F. Cleveland, J. Chem. Phys. 20, 1979 (1952).

[4] IR. I. Suzuki, unpublished.

Molecule: Tribromomethane CHBr3 No. 91

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm

~1 cmr1 (Gas) (Liquid)

ai Vl CH stretch 3042 B 3042 M 3017 (6) p

V2 CBr3 s-stretch 541 B 541 M 540 (4) p

vz CBr3 s-deform 222 C 222 (10) p

e Vi CH bend 1149 B 1149 VS 1143 (2) dp

Vh CBr3 d-stretch 669 B 669 VS 655 (2) dp

V6 CBr d-deform 155 C 155 (5) dp

References

[1] IR.R. A. G. Meister, S. E. Rosser, and F. F. Cleveland, J. Chem. Phys. 18, 346 (1950).

[2] IR. E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951).

[3] IR. M. T. Forel, J. P. Leicknam, and M. L. Josien, J. Chim. Phys. 57, 1103 (1960).

[4] IR. L. P. Lindsay and P. N. Schatz, Spectrochim. Acta 20, 1421 (1964).

55
Molecule: Tribromomethane-di CDBr3 No. 92

Symmetry C3v Symmetry number 6 = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm 1 (Liquid) (Liquid)

ai v\ CD stretch 2251 C 2251 M 2247 (4)

V2 CBr3 s-stretch 521 C 521 M 519.3 (7)

j/3 CBr3 s-deform 222 C 221.6 (10) e Vi CD bend 850 D / 858 VS 856.5 (3) \FR ( vz + v$).

\ 844 VS 840 (3) / Vh CBr3 d-stretch 632 C 632 VS 628.5 (5)

V6 CBr3 d-deform 153 C 153.4 (8)

References

[1] R. A. G. Meister, S. E. Rosser, and F. F. Cleveland, J. Chem. Phys. 18, 346 (1950).

[2] IR. M. T. Forel, J. P. Leicknam, and M. L. Josien, J. Chim. Phys. 57, 1103 (1960).

[3] IR. I. Suzuki, unpublished.

Molecule: Bromotrichloromethane CBrCl3 No. 93

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Liquid) (Liquid)

Ol V\ CC13 s-stretch 716 C 719 VS 716.3 (2) p

V2 CBr stretch 422 C 420 W 422.3 (10) p

V% CC13 s-deform 247 C 247.3 (5) p

e Vi CC13 d-stretch 775 C 773 VS 775.3 (1) dp

Vh CBr bend 295 C 294 W 295.0 (3) dp

V6 CC13 d-deform 193 C 193.3(4) dp

References

[1] R. J. P. Zietlow, F. F. Cleveland, and A. G. Meister, J. Chem. Phys. 18, 1076 (1950).

[2] IR. J. R. Madigan and F. F. Cleveland, J. Chem. Phys. 19, 119 (1951).

[3] IR. E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951), RP 2245.

56
Molecule: Tribromochloromethane CBr3 Cl No. 94

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm-1 (CS2 , c7 h14 (C 6 H6 , CCh

soln.) soln.)

<Zi V\ CC1 stretch 747 C 747 S 748 (1)

(CS 2 soln.)

V2 CBr3 s-stretch 329 C 329 W 326 (10) p

(C7H14 soln.)

vz CBr3 s-deform . . . 210 C 210 (10) p

e Vi CBr3 d-stretch 675 C 675 S 677 (4) dp

(CS 2 soln.)

V5 CC1 bend 211 E CF [1]. V6 CBr3 d-deform 141 C 141 (7) dp

References

[1] IR.R. A. G. Meister, S. E. Rosser, and F. F. Cleveland, J. Chem. Phys. 18, 346 (1950).

[2] IR. E. K. Plyler, W. H. Smith, and N. Acquista, J. Res. NBS 44, 503 (1950), RP2097.

[3] R. M. L. Delwaulle, M. B. Buisset, and M. Delhaye, J. Amer. Chem. Soc. 74, 5768 (1952).

[4] R. R. H. Krupp, S. M. Ferogle, and A. Weber, J. Chem. Phys. 24, 355 (1956).

Molecule: Dichloromethane CH2C12 No. 95

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cmr1 (Gas) (Gas)

d V\ CH2 s-stretch 2999 B 2999 M 2996 S, p

V2 CH2 scis 1467 C 1467 W 1430.1 W, p

Vz CC12 s-stretch 717 B 717 M 713 S, p

Vi CC12 scis 282 B 284 281.5 M, p

(liquid) a 2 Vf> CH2 twist 1153 B aia 1153 VW

61 Vz CH2 a-stretch 3040 B 3045 3040 S, dp

(liquid)

V7 CH2 rock 898 B 897.7 M 893 YW

b2 V8 CH2 wag 1268 B 1268 S 1265

(liquid)

Vz CC12 a-stretch 758 B 758 VS

a In the spectrum of licpiid CH2CI2 , a weak band is found at 1156 cm *, which may be assigned to References

[1] R. H. L. Welsh, M. F. Crawford, T. R. Thomas, and C. R. Love, Can. J. Phys. 30, 577 (1952).

[2] IR. T. Shimanouchi and I. Suzuki, J. Mol. Spectrosc. 8, 222 (1962).

[3] IR.R. F. E. Palma, E. A. Piotrowski, S. Sundaram, and F. F. Cleveland, J. Mol. Spectrosc. 13, 119 (1964).

57
Molecule: Dichloromethane-di CHDCI2 No. 96

Symmetry Ca Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas) (Liquid)

„/a Vi CH stretch 3024 B 3024 3019 M, p

V2 CD stretch 2249 B 2249 2246 M, p

Vs CH bend 1282 B 1282 1276 YW

V\ CD bend 778 C 778 779 W, p

(liquid)

Vs CC12 s-stretch 692 B 692 682 S, p

Vq CC12 scis 283 B 283 M, p // a v7 CH bend 1223 A 1222.9 1221 VWl

V8 CD bend 890 A 889.8 886 VW

Vg CCI2 a-stretch 738 B 738 725 W, dp

References

[1] IR. T. Shimanouchi and I. Suzuki, J. Mol. Spectrosc, 8, 222 (1962).

[2] IR.R. F. E. Palma, E. A. Piotrowski, S. Sundaram, and F. F. Cleveland, J. Mol. Spectrosc. 13, 119 (1964).

Molecule: Dichloromethane-d2 CD2CI2 No. 97

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm 1 (Gas) (Liquid)

ai V\ CD2 s-stretch 2205 B 2205 W 2198 M, p

V2 CD2 scis 1052 D 1052 VW, p

vs CC12 s-stretch 687 B 687 M 677 VS, p

V4 CCI2 scis 282 C 282 S, p

0,2 Vs CD2 twist 826 C ia 826 VW

6l V 6 CD2 a-stretch 2304 C 2304 2304 VW

(liquid)

v7 CD2 rock a712 D OV (Vg).

*>2 Vs CD2 wag 957 B 957 VS

Vg CC12 a-stretch 727 B 727 VS 716 W

a Calculated from product rule [1]. References

[1] IR. T. Shimanouchi and I. Suzuki, J. Mol. Spectrosc. 8, 222 (1962).

[2] IR.R. F. E. Palma, E. A. Piotrowski, S. Sundaram, and F. F. Cleveland, J. Mol. Spectrosc. 13, 119 (1964).

58
Molecule: Dibromomethane CH2Br2 No. 98

Symmetry C2v Symmetry number 6 = 2

Svm. J species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~L cm~l (Gas) (Gas)

at V\ CH2 s-stretch 3009 C 3009 W 3008 (1)

V2 CH? scis 1382 C 1382 VW 1402 (0)

V3 CBr? s-stretch 588 C 588 M 584 (10)

CBr? scis 169 C 169 (10) a2 V5 CHo twist 1095 D ia a 1095

'

bi V6 CHo a-stretch 3073 B 3073 VW a3064

V7 CHo rock 812 B 812 M a813

b2 V8 CH2 wag 1195 B 1195 VS a 1194

V9 CBr a-stretch 653 B 653 VS 640 (0)

a Liquid.

References

[1] R. J. Wagner, Z. Phys. Chem. B45, 69 (1939).

[2] R. M. L. Delwaulle and F. Francois, J. Phys. Radium 7, 15 (1946).

[3] IR. E. K. Plyler, W. A. Smith, and N. Acquista, J. Res. NBS 44, 503 (1950) RP2097.

[4] IR.R. R. S. Dennen, E. A. Piotrowski, and F. F. Cleveland, J. Chem. Phys. 49, 4385 (1968).

Molecule: Dibromomethane-di CHDBr2 No. 99

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas) (Liquid)

a' v\ CH stretch 3040 C 3040 W 3028 VW, p

V2 CD stretch 2249 D 2249 W 2245 W, p

(liquid)

V3 CH bend 1220 C 701 W 1239 W, p

Vi CD bend 701 C 1220 W 702 M, p

V5 CBr2 s-stretch 565 C 565 VW 561 S, p

J/Q CBr2 scis 172 D 172 VS, p

a" V7 CH bend 1154 B 1154 VS

V8 CD bend 838 B 838 VS 835 VW, dp

V9 CBr2 a-stretch 632 B 632 VS 623 W, dp

References

[1] IR.R. R. S. Dennen, E. A. Piotrowski, and F. F. Cleveland, J. Chem. Phys. 49, 4385 (1968).

59
Molecule: Dibromomethane-d2 CD2Br2 No. 100

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

crn~l cm~l (Gas) (Liquid) a i Vl CD2 s-stretch 2214 C 2214 W 2195 M, p

V2 CD2 scis 1026 D 1026 1028 W, p

(liquid)

V2 CBr2 s-stretch 559 C 559 M 551 S, p

p 4 CBr2 scis 172 D 172 VS, p

a2 Vb CD2 twist 782 D ia 782 W, p

b i Vb CD2 a-stretch 2324 C 2324 W 2313 VW, dp

Vl CD2 rock 625 B 625 VS 636 VW

b2 vs CD2 wag 907 B 907 VS 902 W, dp

V9 CBr2 a-stretch 608 C 608 612 M, dp

(liquid)

References

[1] R. B. Trumpy, Z. Phys. 100, 250 (1936).

[2] IR.R. R. S. Dennen, E. A. Piotrowski, and F. F. Cleveland, J. Chem. Phys. 49, 4385 (1968).

Molecule: Dibromodichloromethane CBr2Cl2 No. 101

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cmr1 (Liquid) (Liquid) a i Vl CC12 s-stretch 733 C 733 VS 734 (1) p

v2 CBr2 s-stretch 380 C 377 W 380 (10) p

Vs CC12 scis 242 C 242 (6) p

Vi CBr2 scis 154 C 154 (4) p

a2 Vb CC12 twist 175 C ia 175 (2) dp

bi V6 CBr2 a-stretch 683 C 683 VS 684 (3) dp

p-j CC1 2 wag 229 C 229 (2) dp

b2 Vs CC12 a-stretch 768 C 768 VS 771 (0) dp

V9 CC12 rock 262 C 262 (1) dp

References

[1] IR. E. K. Plyler and W. S. Benedict, J. Res. NBS 47, 202 (1951), RP 2245.

[2] IR.R. A. Davis, F. F. Cleveland, and A. G. Meister, J. Chem. Phys. 20, 454 (1952).

60
Molecule: Bromochloromethane CH2BrCl No. 102

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~x (Gas) (Liquid)

a' V\ CH2 s-stretch 3003 A 3003 S 2986 M, p

V2 CH2 scis 1482 E a 1482 M 1410 M, p

vz CH2 wag 1231 B 1231 S 1229 W, p

V4 CC1 stretch 744 B 744 VS 731 M, p

Vb CBr stretch 614 B 614 S 606 S, p

Vq CBrCl scis 229 C 229 S, p

a

V7 CH2 a-stretch 3066 B 3066 W 3055 M, dp

vs CH2 twist 1128 C 1128 W 1130 W

(liquid)

vg CH2 rock 852 B 852 W 848 W

a The corresponding frequency in the liquid state is found at 1407 cm-1

. This band may be assigned to the overtone of the CC1 stretching vibration. References

[1] IR. E. K. Plyler, W. A. Smith, and N. Acquista, J. Res. NBS 44, 503 (1950), RP2097.

[2] IR.R. A. Weber, A. G. Meister, and F. F. Cleveland, J. Chem. Phys. 21, 930 (1953).

[3] IR.R. A. N. Tanaka, K. V. Narasimham, A. G. Meister, J. M. Dowling, F. F. Cleveland, S. Sundaram, E. A. Piotrowski, R. B. Bernstein, and S. I. Miller, J. Mol. Spectrosc. 15, 319 (1965).

[4] IR. I. Suzuki, unpublished.

Molecule: Bromochloromethane-di CHDBrCl No. 103

Symmetry Ci Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cmr1 (Gas) (Liquid) a V\ CH stretch 3031 C 3031 S 3024 S, p

(liquid)

V2 CD stretch 2252 C 2252 M 2246 S, p

(liquid)

Vz CH bend 1262 C 1262 S 1264 W, p

(liquid)

V\ CH bend 1188 B 1188 M 1179 W, p

Vb CD bend 868 B 868 M 867 W

V6 CD bend 746 B 746 W 743 VW

Vl CC1 stretch 711 B 711 S 707 M, p

Vs CBr stretch 607 C 607 W 586 S, p

V9 CBrCl scis 228 C 228 S, p

Reference

[1] IR.R. A. N. Tanaka, K. V. Narasimham, A. G. Meister, J. M. Dowling, F. F. Cleveland, S. Sundaram, E. A. Piotrowski, R. B. Bernstein, and S. I. Miller, J. Mol. Spectrosc. 15, 319 (1965).

61
Molecule: Bromochloromethane-d2 CD2BrCl No. 104

Symmetry C8 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas) (Liquid)

a' V\ CD2 s-stretch 2208 B 2208 S 2196 M, p

Vi CD2 scis 1050 B 1050 W 1042 M, p

V 3 CD2 wag 936 B 936 S 922 W, p

Vi CC1 stretch 717 B 717 S 702 M, p

Vb CBr stretch 582 B 582 S 574 S, p

v 6 CBrCl scis 226 C 226 S, p

a" Vi CD2 a-stretch 2305 C 2302 S 2305 W, dp

(liquid)

V8 CD2 twist 811 B 811 W 809 W, dp

V9 CD2 rock 667 C 668 W 667 W, dp

(liquid)

Reference

See No. 103.

Molecule: Formic acid HCOOH No. 105

Symmetry C3 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas)

a' V\ OH stretch 3570 D 3570 M

V2 CII stretch 2943 C 2942.8 M

vz C = O stretch 1770 C 1770 VS

Vi CH bend 1387 C 1387 VW

Vb Oil bend 1229 C 1229 W

V 6 C — O stretch 1105 C 1105.3 S

Vi OCO deform 625 C 625 M

a" V8 CII bend 1033 C 1033 W

V9 Torsion 638 C 638 S

References

[1] IR. V. Z. Williams, J. Chem. Phys. 15, 232, 243 (1947).

[2] IR. L. M. Sverdlov, Dokl. Akad. Nauk SSSR 91, 503 (1953).

[3] IR. W. J. Orville-Thomas, Research 9, S15 (1956).

[4] IR. J. K. Wilmshurst, J. Chem. Phys. 25, 478 (1956).

[5] IR.Th. R. C. Millikan and K. S. Pitzer, J. Chem. Phys. 27, 1305 (1957).

[6] IR.Th. T. Miyazawa and K. S. Pitzer, J. Chem. Phys. 30, 1076 (1959).

[7] Th. K. Nakamoto and S. Kishida, J. Chem. Phys. 41, 1554 (1964).

62
Molecule: Formic acid-d2 DCOOD No. 106

Symmetry Cs Symmetry number <3 = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas) a

' V\ OD stretch 2632 C 2632 W

vi CD stretch 2232 C 2231.8 M

VZ C = 0 stretch 1742 C 1742 VS

Vi CD bend 945 C 945 M

Vf> OD bend 1040 C 1040 W

V6 C — 0 stretch 1171 C 1171.3 S

Vl OCO deform 558 C 558 W

a

"

Vg CD bend 873 C 873 W

Vg Torsion 491 C 491 W

References

See No. 105.

Molecule: Methanol CH3OH (gas) No. 107

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Gas)

a' Vi OH stretch 3681 A 3681

Vi CH3 d-stretch 3000 C 3000 M

Vz CH3 s-stretch 2844 A 2844 S

V\ CH3 d -deform 1477 B 1477 M OV (no)

Vh CH3 s-deform 1455 A 1455 M

V 6 OH bend 1345 B 1345 S

Vi CH3 rock 1060 D 1060 W OV (n)

V8 CO stretch 1033 A 1033 VS 1032 (2)

a" vg CH3 d-stretch 2960 C 2960 S 2955 (4)

VlO CH3 d -deform 1477 B 1477 M OV (n)

Vn CH3 rock 1165 C 1165 (1)

(liquid)

Vll Torsion f 295 (A) /MW:a 295 (A)

\ 200 (E)

j80~300

\ 200 (E)

a The value of vn is undefined because of the large coupling between internal and overall rotations. The MW values quoted

are the calculated separations between the lowest rotational levels (J=K=0) of the ground and first excited torsional states

[2, 5]. References

[1] R.

[2] IR.

[3] IR.

[4] IR.

[5] IR.Th.

[6] Th.

[7] IR.

[8] Th.

[9] IR.Th.

J. R. Nielsen and N. E. Ward, J. Chem. Phys. 10, 81 (1942). G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945). C. Tanaka, K. Kuratani, and S. Mizushima, Spectrochim. Acta 9, 265 (1957).

M. Van Thiel, E. D. Becker, and G. C. Pimentel, J. Chem. Phys. 27, 95 (1957).

D. G. Burkhard and D. M. Dennison, J. Mol. Spectrosc. 3, 299 (1959).

M. Margottin-Maclou, J. Phys. Radium 21, 634 (1960).

M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961) and references cited there. G. Zerbi, J. Overend, and B. Crawford, J. Chem. Phys. 38, 122 (1963). C. Tanaka and T. Shimanouchi, unpublished.

63
Molecule: Methanol CH3OII (liquid) No. 108

Symmetry C„ Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

crn~l crn~l (Liquid) (Liquid)

a' V\ Oil Htreteh 3328 D 3328 vb 3270-

3480

vi CII 3 d-stretch 2980 C 2980 M 2993 (3)

V'i Cl 1 3 s-stretch 2834 C 2834 S 2834 (10)

Vi Cl 1 3 d -deform 1480 C 1480 M 1464 (5b) OV (no).

Vf> CII3 s-deform 1450 C 1450 M

Va Oil bend 1418 C 1418 M, b

Vi CM 3 rock 1115 C 1 1 15 M 1107 (2)

Vh CO stretch 1030 C 1030 VS 1033 (6) a

"

Vo Cl 1 3 d-stretch 2946 C 2946 S 2940 (9)

VlO CM3 d -deform 1480 C 1480 M 1464 (5b) OV (n).

v 11 C 1 1

3

rock 1165 C 1165 (1)

V\1 Torsion 655 D 655 vb

References

[I | R. S. Mizushima, Y. Morino, aiul (i. Okamoto, Bull. Chcm. Soc. Japan 11, 698 (1936).

[2| It. (J. Herzbcrg, Infrared and Itaman Spectra of Polyatomic Molecule, (Van Nostrand, New York, 1945).

j.'tj llt.lt. M. Falk and E. Whalley, J. Chcm. Phys. 34, 1554 (1961), and references cited there.

[4] I It .'I’ll. C. Tanaka and T. Sliimanouchi, unpublished.

Molecule: Methanol-di CII;1 OD(pas)

Symmetry C„ Symmetry number d = 1 No. 109

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas)

«' Vl (

1 ) stretch 2718 A 2718 M

p2 CM 3 d-stretch 3000 C 3000 M SF (n of CII3OII).

v» CM 3 s-stretch 2843 A 2843 S

P\ Cl 1 3 d -deform 1473 II 1473 M w > £c Vb CM 3 H-delbrm 1456 A 1456 M

va ( )l

)

bend 864 A 864 S

Vl G II 3 rock 1230 11 1230 W

Vh CO stretch 1040 A 1040 VS

a" ( 1 II 3 d-s Ire tell . 2960 C 2960 S SF (i/9 of CM 3OM).

P i0 CM3 d -deform . . 1473 II 1473 M OV (n).

Vll CM 3 roek 1 160 C 1160 VW

Vii Torsion 213 E CF [5, 6].

References

[ll IR.

[21 lit.

[31 Th.

4 lit. [5] Th.

[6] IR.Th.

(i. Ilerzherg, Infrared and Itaman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945). C. Tanaka, K. Kuratani, and S. Mizushima, Spectrochim. Acta 9, 265 (1957).

M. Margottin-Maclou, .). Phvs. Radium 21, 634 (1960).

M. Falk and E. Whalley, J. Chcm. Phys. 34, 1554 (1961) and references cited there.

(J. Zerhi, J. Overend, and It. Crawford, Jr., J. Chem. Phys. 38, 122 (1963). C. Tanaka and T. Sliimanouchi, unpublished.

64
Molecule : Methanol-di CH3OD( liquid

)

Symmetry C8 Symmetry number d = 1 No. 110

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Liquid) (Liquid)

a' vi OD stretch 2467 D 2467 vb 2420-

2560

V2 CH3 d-streteh 2978 M 2978 M 2992 (3)

vs CH3 s-stretch 2838 C 2838 S 2834 (10)

V4 CH3 d-deform 1469 C 1469 M 1463 (5b) OY (no).

Vs CH3 s-deform 1449 C 1449 M

Vs OD bend 940 C 940 M, b 955 (1)

Vi CH3 rock 1231 C 1231 W 1226 (0)

Vi CO stretch 1038 C 1038 VS 1029 (6)

a" V9 CH3 d-stretch 2951 C 2951 S 2943 (9)

VlO CH3 d-deform 1469 C 1469 M 1463 (5b) OY (*).

Vll CH3 rock 1163 C 1163 (1)

V12 Torsion 475 D 475 vb

References

[ 1 ] R.

[2] R.

[3] IR.R.

[4] IR.Th.

S. Mizushima, Y. Morino, and G. Okamoto, Bull. Chem. Soc. Japan 11, 698 (1936). G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961), and references cited there. C. Tanaka and T. Shimanouchi, unpublished.

Molecule: Methanol-d3 CD3OH (gas)

Symmetry Cs Symmetry number d = 1 No. Ill

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~x cm~l (Gas)

a' Vi OH stretch 3690 D 3690 S

V2 CD3 d-stretch 2260 E 2260 M, sh

Vi CD3 s-stretch 2077 C 2077 S

V\ CD3 d-deform 1047 D 1047 W

vs CD3 s-deform 1134 C 1134 VS

vs OH bend 1297 C 1297 VS

V7 CD3 rock 858 C 858 M

Vs CO stretch 988 C 988 VS

a

"

V9 CD3 d-stretch 2235 D 2235 S

VlO CD3 d-deform 1075 C 1075 W

Vll CD3 rock 877 D 877 M

V12 Torsion 256 E CF [1, 3].

References

[1] Th. M. Margottin-Maclou, J. Phys. Radium 21, 634 (1960).

[2] IR. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961), and references cited there.

[3] Th. G. Zerbi, J. Overend, and B. Crawford, Jr., J. Chem. Phys. 38, 122 (1963).

[4] Th. C. Tanaka and T. Shimanouchi, unpublished.

65
Molecule: Methanol-d3 CD3OH (liquid) No. 112

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Liquid) (Liquid)

a' v\ OH stretch 3310 D 3310 S, vb 3350 W, vb

V2 CD3 d-stretch 2235 D a2235 M 2230 M, dp

vz CD3 s-stretch 2078 C 2078 S 2074 VS, p

V\ CD3 d-deform 1069 C 1069 W 1072 M, dp OV (v 10). Vh CD3 s-deform 1122 C 1122 VS 1127 M, p

V& OH bend 1391 C 1391 S, b 1360 VW, vb

Vi CD3 rock 882 C 882 M 894 M, dp OV (j>n).

V8 CO stretch 982 C 982 VS 986 VS, p

a" V9 CD3 d-stretch 2213 D a2213 M 2213 VW

V10 CD3 d-deform 1069 C 1069 W 1072 M, dp OV (, 4).

I'll CD3 rock 882 D 882 M 894 M, dp OV (vi.). V\2 Torsion 665 D 665 S, vb

a The value obtained in the vitreous solid ( — 180 °C).

References

[1] IR.R. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961), and references cited there.

[2] Th. C. Tanaka and T. Shimanouchi, unpublished.

Molecule: Methanol-d4 CD3OD (gas) No. 113

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas) a

v\ OD stretch 2724 D 2724 S

V2 CD3 d-stretch 2260 E 2260 SF (v2 of CD3OH).

V 3 CD3 s-stretcb 2080 C 2080 S

V 4 CD3 d-deform 1024 D 1024 W

Vh CD3 s-deform 1135 C 1135 VS

V 6 OD bend 1060 D 1060 W

Vi CD3 rock 776 C 776 S

V8 CO stretch 983 C 983 VS

a

V9 CD3 d-stretch 2228 D 2228 S

VlO CD3 d-deform 1080 C 1080 W

Vu CD3 rock 892 C 892 W

V12 Torsion 196 E CF [ 1 , 3].

References

[1] Th. M. Margottin-Maclou, J. Phys. Radium 21, 634 (1960).

[2] IR. M. Falk and E. Whalley, J. Chem. Phys. 34, 1554 (1961).

[3] Th. C. Tanaka and T. Shimanouchi, unpublished.

66
Molecule: Methylamine CH3NH2 No. 114

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm~l (Gas) (Gas)

a' Vi JNH 2 s-stretch 3361 B 3361 W 3360 VS

V2 CH3 d-stretch 2961 B 2961 VS 2960 VS

V3 CH3 s-stretch 2820 B 2820 VS 2820 S

Vi NH2 scis 1623 B 1623 S

V5 CH3 d-deform 1473 B 1473 S 1460 M

V6 CH3 s-deform 1430 B 1430 M

VI CH3 rock 1130 A 1130 M

V8 CN stretch 1044 A 1044 S 1044 S

V9 NH2 wag 780 A 780 VS 781 W

a" V10 NH2 a-stretch 3427 C 3427 W 3470 W

Vn CH3 d-stretch 2985 C 2985 VS

V12 CH3 d-deform 1485 D a 1485

NH2 twist. 1419 D CF [5]. vu CH3 rock 1195 D a 1195

V15 Torsion 268 B 268 MW: 272 (A).

265 (E).

a Estimated from RQ branch frequency.

References

[1] R. J. S. Kirby-Smith and L. G. Booner, J. Chem. Phys. 7, 880 (1939).

[2] IR. A. P. Gray and R. C. Lord, J. Chem. Phys. 26, 690 (1957).

[3] IR. M. Tsuboi, A. Y. Hirakawa, T. Ino, T. Sasaki, and K. Tamagake, J. Chem. Phys. 41, 2721 (1964).

[4] IR. M. Tsuboi, A. Y. Hirakawa, and K. Tamagake, J. Mol. Spectrosc. 22, 272 (1967).

[5] Th. A. Y. Hirakawa, unpublished.

[6] IR.Th. K. Tamagake, M. Tsuboi, and A. Y. Hirakawa, J. Chem. Phys. 48, 5536 (1968).

[7] IR.R. J. R. Durig, S. F. Bush, and F. G. Baglin, J. Chem. Phys. 49, 2106 (1968).

[8] MW. T. Itoh, J. Phys. Soc. Japan 11, 264 (1956).

67
Molecule: Methylamine-d2 CH3ND2 No. 115

Symmetry C8 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Gas) a

V\ ND2 s-stretch 2479 B 2479 W 2450 S

V2 CH3 d-stretch 2961 B 2961 VS 2969 M

vz CH3 s-stretch 2817 B 2817 S 2824 M

Vi ND2 scis 1234 B 1234 S 1214 M

Vz CH3 d-deform 1468 B 1468 S 1473 M

ve CH3 s-deform 1430 B 1430 M

Vl CH3 rock 1117 A 1117 S

v% CN stretch 997 A 997 S 995 S

V9 ND2 wag 625 A 625 VS

a" VlO ND2 a-stretch 2556 B 2556 M 2527 M

vn CH3 d-stretch 2985 C 2985 VS

V 12 CH3 d-deform 1485 D a 1485

ND2 twist 1058 E CF [5]. vu CH3 rock 1187 C 1187 M

Vu Torsion 228 C 228 S

a Estimated from RQ branch frequency.

References

[1] R. J. T. Edsall and H. Schinberg, J. Chem. Phys. 8, 520 (1940).

[2] IR. A. P. Gray and R. C. Lord, J. Chem. Phys. 26, 690 (1957).

[3] IR. M. Tsuboi, A. Y. Hirakawa, T. Sasaki, and K. Tamagake. J. Chem. Phys. 41, 2721 (1964).

[4] IR. M. Tsuboi, A. Y. Hirakawa, and K. Tamagake, J. Mol. Spectrosc. 22, 272 (1967).

[5] Th. A. Y. Hirakawa, unpublished.

[6] IR.Th. K. Tamagake, M. Tsuboi, and A. Y. Hirakawa, J. Chem. Phys. 48, 5536 (1968).

[7] IR.R. J. R. Durig, S. F. Bush, and F. G. Baglin, J. Chem. Phys. 49, 2106 (1968).

68
Molecule: Methylamine-d3 CD3NH2 No. 116

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas)

a' Vi IMI 2 s-stretch 3361 B 3361 W

Vi CD3 d-stretch 2203 B 2203 VS

Vz CD3 s-stretch 2077 A 2077 VS

VA NH2 scis 1624 B 1624 S

Vh CD3 d-deform 1065 D CF [3]. V& CD3 s-deform 1142 A 1142 S

Vi CD3 rock 913 A 913 S

V8 CN stretch 973 B 973 M

V9 NH2 wag 740 A 740 VS

a

V10 NH2 a-stretch 3427 C 3427 W

vu CD3 d-stretch 2236 C 2236 VS

Vl2 CD3 d-deform 1077 C 1077 W

vu NH2 twist 1416 C 1416 W

via CD3 rock 926 D CF [31. Vlb Torsion 247 D CF [3].

References

[1] IR. A. P. Gray and R. C. Lord, J. Chem. Phys. 26, 690 (1957).

[2] IR. M. Tsuboi, A. Y. Hirakawa, and K. Tamagake, J. Mol. Spectrosc. 22, 272 (1967).

[3] Th. A Y. Hirakawa, unpublished.

[4] IR.R. J. R. Durig, S. F. Bush, and F. G. Baglin, J. Chem. Phys. 49, 2106 (1968).

69
Molecule: Methylamine-ds CD3ND2 No. 117

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) a

V\ JND 2 s-stretch 2477 B 2477 W

Vi CD3 d-stretch 2202 B 2202 VS

V3 CD3 s-stretch 2073 B 2073 VS

J-4 ND2 scis 1227 B 1227 S

J/5 CD3 d-deform 1065 D CF [2.] V 6 CD3 s-deform 1123 B 1123 M

Vi CD3 rock 880 B 880 M

Vs CN stretch 942 A 942 S

V9 ND2 wag 601 A 601 VS

a" VlO ND2 a -stretch 2556 C 2556 W

Vu CD3 d-stretch 2238 C 2238 VS

Vl2 CD3 d-deform 1077 C 1077 W

ND2 twist 1072 D CF [2]. V14 CD3 rock 910 B 910 M

V15 Torsion 201 C CF [2]. MW: 200 (A).

203 (E).

References

[1] IR. A. P. Gray and R. C. Lord, J. Chem. Phys. 26, 690 (1957).

[2] Th. A. Y. Hirakawa, unpublished.

[3] IR.R. J. R. Durig, S. F. Bush, and F. G. Baglin, J. Chem. Phys. 49, 2106 (1968).

[4] MW. D. R. Lide, J. Chem. Phys. 27, 343 (1957).

70
Molecule: Acetylene CHCH No. 118

Symmetry D^h Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cmr1 (Gas) (Gas)

<r g+ V\ CH stretch 3374 C ia 3373.7 S

V2 CC stretch 1974 C ia 1973.8 VS

<T U+ v-i CH stretch 3289 B / 3294.9 S

1 ia FR (v2 + Vi + Vb). \3281.9 VS

Tg Vi CH bend 612 C ia 611.8 VW

TT u Vb CH bend 730 A 730.3 VS ia

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer- ences cited there.

[2] IR. H. C. Allen, Jr., E. D. Tidwell, and E. K. Plyler, J. Res. NBS 57, 213 (1956).

[3] IR. T. A. Wiggins, E. K. Plyler, and E. D. Tidwell, J. Opt. Soc. Amer. 51, 1219 (1961).

[4] IR. E. K. Plyler, E. D. Tidwell, and T. A. Wiggins, J. Opt. Soc. Amer. 53, 589 (1963).

[5] IR. W. J. Lafferty and R. J. Thibault, J. Mol. Spectrosc. 14, 79 (1964).

[6] IR. J. F. Scott and K. N. Rao, J. Mol. Spectrosc. 16, 15 (1965).

[7] IR. J. F. Scott and K. N. Rao, J. Mol. Spectrosc. 18, 152 (1965).

[8] IR. J. F. Scott and K. N. Rao, J. Mol. Spectrosc. 18, 451 (1965).

[9] IR. J. F. Scott and K. N. Rao, J. Mol. Spectrosc. 20, 438 (1966).

Molecule: Acetylene-di CHCD No. 119

Symmetry C^v Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm

~1 cm~l (Gas) (Gas)

a+ V\ CH stretch 3336 A 3335.6 S 3335 S

V2 CC stretch 1854 A 1853.8 M 1851 S

V3 CD stretch 2584 A 2583.6 S

7r v± CH bend 518 A 518.38 S RP [4]. Vb CD bend 678 A 677.8 S RP [4j.

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomoc Molecules (Van Nostrand, New York, 1945).

[2] IR. J. Overend and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 234, 306 (1955).

[3] IR. H. C. Allen, Jr., E. D. Tidwell, and E. K. Plyler, J. Amer. Chem. Soc. 78, 3034 (1956).

[4] IR. W. J. Lafferty, E. K. Plyler, and E. D. Tidwell, J. Chem. Phys. 37, 1981 (1962).

71
Molecule: Acetylene-d2 CDCD No. 120

Symmetry D^h Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cmr1 (Gas) (Gas)

*g+ vi CD stretch 2701 C ia 2700.5 S

V2 CC stretch 1762 C ia 1762.4 S

(Tu+ vz CD stretch 2439 A 2439.24 S ia

7To V\ CD bend 505 C ia OC (^4 + Vs) [1].

7T u Vs CD bend 537 A 536.9 VS ia

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[2] IR. J. Overend and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A, 232, 291 (1955).

[3] IR. H. C. Allen, Jr., L. R. Blaine, and E. K. Plyler, J. Res. NBS 56, 279 (1956).

[4] IR. E. D. Tidwell and E. K. Plyler, J. Opt. Soc. Amer. 52, 656 (1962).

[5] IR. S. Ghersetti and K. N. Rao, J. Mol. Spectrosc. 28, 27 (1968).

Molecule: Fluoroacetylene CHCF No. 121

Symmetry Cwv Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cmr1 (Gas)

(T + Vl CH stretch 3355 B 3355 VS

V2 CC stretch 2255 B 2255 VS

vz CF stretch 1055 B 1055 VS

7

r

Vi C1I bend 578 B 578 VS

vs CCF bend 367 B 367 M

References

[1] IR. W. J. Middleton and W. H. Sharkey, J. Amer. Chem. Soc. 81, 803 (1959).

[2] IR. W. S. Richardson and J. H. Goldstein, J. Chem. Phys. 18, 1314 (1960).

[3] IR. G. R. Hund and M. K. Wilson, J. Chem. Phys. 34, 1301 (1961).

72
Molecule: Chloroacetylene CHCC1 No. 122

Symmetry Cxv Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cmr1 (Gas)

<7 + vi CH stretch 3340 B 3340 VS

V2 CC stretch 2110 B 2110 VS

vz GC1 stretch 756 B 756 VS

7T Vi CH bend 604 B 604 S

vs CCC1 bend 326 B 326 W

References

See No. 121.

Molecule: Bromoacetylene CHCBr No. 123

Symmetry CMV Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas)

cr+ Vl CH stretch 3325 B 3325 YS

V2 CC stretch 2085 B 2085 VS

V% CBr stretch 618 C 618 VS SF (vi).

7

V 4 CH bend. . 618 C 618 VS SF M.

Vs CCBr bend 295 B 295 W

References

See No. 121.

73
Molecule: Ethylene CH2CH2 No. 124

Symmetry D2h Symmetry number d = 4

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Gas)

Og Vi CH2 s-stretch 3026 B ia 3026.4 (10)p

V2 CC stretch 1623 D ia 1622.6 ( 8)p FR (2 1

/ 10). V 3 CH2 scis 1342 B ia 1342.2 (10)p au Vi CH2 twist 1023 E ia ia OC {y 4 + v&) [7]. big Vh CH2 a-stretch 3103 B ia 3102.5 (l)dp

V6 CH2 rock 1236 C ia 1236 (l)dp

(liquid)

biu Vi CH2 wag 949 A 949.3 M ia

b2 g V8 CH2 wag 943 C ia 943 (l)dp

(liquid)

b2u V9 CH2 a-stretch 3106 B 3105.5 S ia

Vio CH2 rock 826 A 826.0 W ia

bZu V11 CH2 s-stretch 2989 A 2988.66 S ia

V12 CH2 scis 1444 B 1443.5 S ia

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[2] R. H. Rank, E. R. Shull, and D. W. E. Axford, J. Chem. Phys. 18, 116 (1950).

[3] IR. R. L. Arnett and B. L. Crawford, Jr., J. Chem. Phys. 18, 118 (1950).

[4] R. T. Feldman, J. Romanko, and H. L. Welsh, Can. J. Phys. 34, 737 (1956).

[5] IR. H. C. Allen, Jr., and E. K. Plyler, J. Amer. Chem. Soc. 80, 2673 (1958).

[6] IR. D. A. Dows, J. Chem. Phys. 36, 2833 (1962).

[7] IR. W. L. Smith and I. M. Mills, J. Chem. Phys. 40, 2095 (1963).

74
Molecule: Ethylene-d4 C2D4 No. 125

Symmetry D2h Symmetry number d = 4

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~x cm~l (Gas) (Liquid)

Qg V\ CD2 s-stretch 2251 C ia 2251 VS

V2 CC stretch. 1515 C ia 1515 VS

vz CD2 scis 981 C ia 981 M

au Vi CD2 twist 728 E ia ia CF [4]. b\g V5 CD2 a-stretch 2304 C ia 2304 W

V6 CD2 rock 1009 E ia OC (vs + Vio). b\u V7 CD2 wag 720 B 720.0 VS ia

b'2g Vs CD2 wag 780 C ia 780 W

b^u V9 CD a-stretch 2345 C 2345 S ia

CD2 rock 586 E ia CF. a bzu Vll CD2 a-stretch 2200 C 2200.2 S ia

Vl2 CD2 scis 1078 C 1077.9 S ia

a From product rule. References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[2] IR. R. L. Arnett and B. L. Crawford, Jr., J. Chem. Phys. 18, 118 (1950).

[3] Th B. N. Cyvin and S. J. Cyvin, Acta Chem. Scand. 17, 1831 (1963).

[4] Th. J. Hiraishi and T. Shimanouchi, unpublished.

Molecule: Tetrafluoroethylene CF2CF2 No. 126

Symmetry D2h Symmetry number d = 4

Sym.

species No.

Approximate

type of mode

Selected

-value of

frequency

Infrared Raman Comments

Cl g Vi

V2

VzVi

VzVs

ViVs

V9Vio Vll

V12

CC stretch

CF2 s-stretch

1872 C

778 C

cm-1 (Gas)

ia

ia

cm~l (Gas)

1872 M, p

777.9 S, p

CF2 scis 394 C ia 394 W, p

a u CF2 twist 190 E ia ia CF [3]. CF2 a-stretch 1340 D ia 1340 Y¥

CF2 rock 551 D ia 551 M

bm CF2 wag 406 C 406 S

(liquid)

ia

CF2 wag 508 D ia 508 S

b<2u CF2 a-stretch 1337 C 1337 S

(liquid)

ia

CF2 rock 218 C 218 S ia

bzu CF2 s-stretch 1186 C 1186 S ia

CF2 sciss 558 C 558 S ia

References

[1] IR.R. J. R. Nielsen, H. H. Claassen, and D. C. Smith, J. Chem. Phys. 18, 812 (1950).

[2] R. A. Monfils and J. Duchesne, J. Chem. Phys. 18, 1415 (1950).

[3] IR. D. E. Mann, N. Acquista, and E. K. Plyler, J. Res. NBS 52, 67 (1954), RP2474.

75
Molecule: Tetrachloroethylene CCI2CCI2 No. 127

Symmetry D2h Symmetry number 6 = 4

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Liquid) (Liquid)

Ug Vi CC stretch 1571 D ia 1571 (7)p

V2 CCI2 s-stretch 447 D ia 447 (10)p

vz CCI2 scis 237 D ia 237 (7)p

dU Vi CC12 twist 110 E ia ia OC (2 * 4) [2]. big Vb CC12 a-stretch 1000 D ia 1000 ( 0) ve CC12 rock 347 D ia 347 (4) dp

b\u v7 CC12 wag 288 D 288 M ia

b<l g v$ CC12 wag 512 D ia 512 (4) dp

b2u V9 CCI2 a-stretch 908 C 908 S ia

(CS 2 soln.)

Vio CC12 rock 176 C 176 S ia

bz u Vu CCI2 s-stretch 777 C 777 S ia

(CS2 soln.)

V12 CC12 scis 310 C 310 W ia

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer- ences cited there#

[2] IR. D. E. Mann, N. Acquista, and E. K. Plyler, J. Res. NBS 52, 67 (1954), RP2474.

[3] IR. D. E. Mann, J. H. Meal and E. K. Plyler, J. Chem. Phys. 24, 1018 (1956).

Molecule: Tetrabromoethylene CBr2CBr2 No. 128

Symmetry D2 h Symmetry number 6 = 4

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm 1 crn~l (Liquid) (Liquid)

dg Vi CC stretch 1535 E ia / 1547 (2)p 1FR (2 1

/9 ) [1]. 11515 (l)p 1

V2 CBr2 s-stretch 265 D ia 265 (10)p

vz CBr2 scis 144 D ia 144 (l)p

du Vi CBr2 twist 66 E ia ia CF [2]. big V5 CBr2 a-stretch 880 D ia 880 (l)dp

vz CBr2 rock 208 D ia 208 (2 )dp

b\u V7 CBr2 wag 245 C 245 S ia

b2 g V8 CBr2 wag 464 D ia 464 (l)dp

b2u V9 CBr2 a-stretch 766 C 766 S ia

vio CBr2 rock 119 C 119 M ia

bzu Vll CBr2 s-stretch 635 C 635 S ia

V12 CBr2 scis 188 C 188 M ia

References

[1] R. F. E. Malherbe, G. Allen, and H. J. Bernstein, Can. J. Chem. 31, 1223 (1953).

[2] IR. D. E. Mann, J. H. Meal, and E. K. Plyler, J. Chem. Phys. 24, 1018 (1956).

76
Molecule: cis-l,2-Difiuoroethylene CHFCHF

Symmetry C2v Symmetry number d = 2

No. 129

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm

~1 cm-1 (Gas)

ai V\ CH stretch 3135 D 3135 W SF (v8 ). V 2 CC stretch 1715 C 1715 S

Vz CH bend 1266 C 1266 S

Vi CF stretch 1014 C 1014 S

Vb CCF deform 255 D 255 W

a2 Vq CH bend 866 E ia CF. a

vi Torsion 482 E ia CF. b bi Vz CH stretch 3135 D 3135 W SF M.

V9 CH bend 1376 C 1376 S

via CF stretch 1127 C 1127 VS

vn CCF deform 768 B 768 S

b2 Vl2 CII bend 756 B 756 S

a From product rule.

b Calculated by assuming

v: (cis) _ vu(cis-di)

v^trans) v\i(trans-d\)’

References

[1] IR. R. N. Haszeldine and B. R. Steele, J. Chem. Soc. 1957, 2800 (1957).

[2] IR. H. G. Yiehe, Chem. Ber. 93, 1697 (1960).

[3] IR. N. C. Craig and E. A. Entemann, J. Chem. Phys. 36, 243 (1962).

Molecule: cis-1.2-Difluoroethylene-di CHFCDF No. 130

Symmetry C? Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas)

a' V\ CH stretch 3125 D 3125 W

v2 CD stretch 2364 D 2364 W

Vz CC stretch 1692 C 1692 S

Vi CH bend 1330 C 1330 S

V5 CF stretch 1167 C 1167 VS

V6 CF stretch 1033 C 1033 VS

Vl CD bend 889 B 889 M

vz CCF deform 757 B 757 S

V9 CCF deform 255 D 255 W

a" V10 CH bend 801 B 801 M

Vll CD bend 633 B 633 M

Vl2 Torsion 469 B 469 W

Reference

[1] IR. N. C. Craig and E. A. Entemann, J. Chem. Phys. 36, 243 (1962).

77
Molecule: cis-l,2-Difluoroethylene-d2 CDFCDF

Symmetry C2v Symmetry number 6 = 2

No. 131

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cmr1 (Gas) • ai V\ CD stretch 2320 D 2320 W SF

v2 CC stretch 1675 C 1675 S

Vz CF stretch 1054 C 1054 S

Vi CD bend 847 B 847 M

Vh CCF deform 255 D 255 W

o2 Vq CD bend 656 E ia CF. a

Vi Torsion 459 E ia CF. b bi CD stretch 2320 D 2320 W SF M.

V9 CF stretch 1225 C 1225 VS

V10 CD bend 937 B 937 M

Vll CCF deform 748 B 748 S

b2 V12 CD bend 597 B 597 M

a From product rule.

b Calculated by assuming

v\i{cis-d\) _ v^cis-dt)

vi2 (trans-di) v^trans-dz)'

Reference

See No. 130.

Molecule: trans-l,2-Dichloroethylene CHC1CHC1

Symmetry C2h Symmetry number 6 = 2

No. 132

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm~l (Gas) (Liquid)

Cl g V\ CH stretch 3073 C ia 3073 S, p

Vi CC stretch 1578 C ia 1578 S, p

vz CH bend 1274 C ia 1274 S, p

Vi CC1 stretch 846 C ia 846 S, p

Vh CCC1 deform 350 C ia 350 S, p

du ve CH bend 900 B 899.8 VS ia

Vi Torsion 227 C 227 M ia

b 0 vz CH bend *

' 763 B ia 763 M, dp

bu V9 CH stretch 3090 C 3090 S ia

VlO CH bend 1200 B 1200 S ia

Vll CC1 stretch 828 B 828 VS ia

Vli CCC1 deform 250 D 250 W ia

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[2] IR.R. H. J. Bernstein and D. A. Ramsey, J. Chem. Phys. 17, 556 (1949).

[3] IR.R. H. J. Bernstein and A. D. E. Pullin, Can. J. Chem. 30, 963 (1952).

[4] IR.R. K. S. Pitzer and J. L. Hollenberg, J. Amer. Chem. Soc. 76, 1493 (1954).

[5] Th. J. M. Dowling, J. Chem. Phys. 25, 284 (1956).

[6] Th. Y. Alaki and T. Shimanouchi, unpublished.

78
Molecule: trans-l,2-Dichloroethylene-di CHC1CDC1 No. 133

Symmetry Ca Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Liquid)

a' Vl CH stretch 3087 C 3087 S 3074 M

V2 CD stretch 2310 C 2310 S 2304 M

vz CC stretch 1574 D 1574 W 1574 S

(liquid)

Vi CH bend 1241 C 1241 S 1238 S

V5 CD bend 963 C 963 VS 957 S

V 6 CC1 stretch 823 C 825 VS 823 W

(liquid)

Vl CC1 stretch 775 B 775 VS 775 M

Vs CCC1 deform 348 C 348 VS

Vg CCC1 deform 245 E CF [6]. a

VlQ CH bend 830 C 830 VS 834 W

Vu CD bend 660 B 660 S 659 W

V12 Torsion 224 E CF [5, 6].

References

See No. 132.

Molecule: trans-l,2-Dichloroethylene-d2 CDC1CDC1 No. 134

Symmetry C2h Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas) (Liquid) ag Vi CD stretch 2325 C ia 2325 S

V2 CC stretch 1570 C ia 1570 S

Vs CD bend 992 C ia 992 S

Vi CC1 stretch 765 C ia 765 M

Vh CCC1 deform 346 C ia 346 S

flu ve CD bend 660 B 660 S ia

Vj Torsion 221 E ia CF [5, 6]. b 0 Vs CD bend. . 657 C ia 657 M

b u vg CD stretch 2290 C 2290 S ia

vio CD bend 916 C 916 VS ia

Vll CC1 stretch 791 C 791 VS ia

V 12 CCC1 deform 240 E ia CF [6].

References

See No. 132.

79
Molecule: cis-l,2-Dichloroethylene CHC1CHC1 No. 135

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas) (Liquid)

ai Vi CH stretch 3077 C 3077

V2 CC stretch 1587 C 1590 S 1587 S, p

(liquid)

vz CH bend 1179 C 1183 W 1179 S, p

(liquid)

Vi CC1 stretch 711 C 714 S 711 S, p

(liquid)

Ve. (JCCl deform 173 C 173 S, p

a2 V6 CH bend 876 C ia 876 W, dp

Vl Torsion 406 C ia 406 S, dp

bi V8 CH stretch 3072 C 3072

VQ CH bend 1303 C 1303

^10 CC1 stretch 857 B 857

Vn CCC1 deform 571 B 571 563 M, dp

b2 V12 CH bend 697 B 697

References

See No. 132.

Molecule: cis-l,2-Dichloroethylene-di CHC1CDC1

Symmetry C3 Symmetry number d = 1

No. 136

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas) (Liquid)

a' Vl CH stretch 3076 C 3076 S 3078 VS

(liquid)

V2 CD stretch 2306 C 2306 S 2299 VS

vz CC stretch 1562 C 1562 S 1553 S

Vi CH bend 1253 C 1253 VS 1245 M

V5 CD bend 957 C 957 VS 950 M

vz CC1 stretch 788 B 788 VS 781 W

Vl CC1 stretch 711 C 711 VS 703 VS

V8 CC1 bend 558 C 558 S 561 S

Vg CC1 bend 175 D 175 VS

a" VlQ CH bend 822 C 822 VS 817 W

vu CD bend 589 C 589 VS 590 W

V\2 Torsion 387 C 387 S

References

See No. 132.

80
Molecule: cis-l,2-Dichloroethylene-d2 CDC1CDC1 No. 137

Symmetry C2v Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm

~1 (Gas) (Liquid) ax V\ CD stretch 2325 C 2325 S

V2 CC stretch 1575 C 1575 S 1570 S

Vz CD bend 850 C 850 M

Vi CC1 stretch 700 C 700 S 689 S

v§ CCC1 deform 171 C 171 S

d2 Vq CD bend 686 E ia CF [6]. Vi Torsion 368 C ia 368 M

bx V& CD stretch 2280 B 2280 2280 S

v$ CD bend 1051 B 1051 1040 VS

Vxo CC1 stretch 766 B 766 761 VS

Vxx CCC1 deform 558 C 558 S

b2 VX2 CD bend 540 C 540 S

References

See No. 132.

Molecule: trans-l,2-Dichloro-l,2-difluoroethylene CC1FCC1F No. 138

Symmetry C2h Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas) (Liquid)

dg Vx CC stretch 1707 C ia 1707 VS, p

V2 CF stretch 1186 C ia 1186 W, p

vz CC1 stretch 632 C ia 632 M, p

Vi CF bend 425 C ia 425 M, p

vz CC1 bend 288 C ia 288 M, p

du V 6 CFC1 wag 333 C 333 M ia

V’j Torsion 140 D ia CF [2]. bg V8 CFC1 wag 529 C ia 529 M, dp

bu V9 CF stretch 1190 E / 1214 VS \ ia FR (l>5 + Z^io).

\ 1167 VS / vxo CC1 stretch 892 B 892 VS ia

vxx CF bend 426 C 426 M ia

VX2 CC1 bend 175 C 175 M ia

References

[1] IR.R. D. E. Mann and E. K. Plyler, J. Chem. Phys. 26, 773 (1957).

[2] Th. D. E. Mann, L. Fano, J. H. Meal, and T. Shimanouchi, J. Chem. Phys. 27, 51 (1957).

81
Molecule: 1,1-Dichloroethylene CH2 CCI2 No. 139

Symmetry C2v Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm

~1 (Gas) (Liquid)

«i Vi CH2 s-stretch 3035 D a3035 W 3035 VS, p

V2 CC stretch 1627 C 1627 VS 1616 VS, p

V 3 CH2 scis ... 1400 C 1400 M 1391 M, p

V 4 CCI2 s-stretch 603 C 603 VS 601 VS, p

v& CC12 scis 299 C 299 W 299 S, p

0-2 V6 Torsion 686 D ia 686 M, dp

Vi CH2 a-stretch 3130 D a3130 W 3130 S, dp

Vs CH2 rock 1095 C 1095 VS 1088 VW

V9 CCI2 a-stretch 800 B 800 VS 788 M, dp

Vio CCI2 rock 372 C 372 M 375 S, dp

&2 Vu CH2 wag 875 B 875 S 874 W

V 12 CCI2 wag 460 B 460 S 458 M, dp

a CCI4 solution. References

[1] IR. H. W. Thompson and P. Torkington, Proc. Roy. Soc. (London), Ser. A, 184, 21 (1945).

|2] R. P. Joyner and G. Glocker, J. Chem. Phys. 20, 302 (1952).

|3] IR.Th. T. Shimanouchi and S. Shimizu, unpublished.

Molecule: 1,1-Dichloroethylene-di CHDCCL No. 140

Symmetry Ca Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas)

a' Vi CH stretch 3082 D a3082 W

V2 CD stretch 2288 D a2288 W

vz CC stretch 1585 C 1585 S

Vi CHD scis 1280 C 1280 M

Vh CHD rock 999 C 999 VS

V 6 CCI2 a-stretch 741 C 741 S

Vi CCI2 s-stretch 590 C 590 VS

Vs CC12 rock 348 C 348 W

Vg CCI2 scis 306 E CF [1]. a" Vio CHD wag 819 B 819 S vn Torsion 555 C 555 W

Vl2 CC12 wag 444 B 444 M

CCb solution. Reference

[1] IR.Th. T. Shimanouchi and S. Shimizu, unpublished.

82
Molecule: l,l-Dichloroethylene-d2 CD2CCI2 No. 141

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~1 (Gas)

d vi CD2 s-stretch 2262 D a2262 W

V2 CC stretch 1565 C 1565 VS

V3 CD2 scis 1039 E CF [1]. VA CCI2 s-stretch 580 C 580 YS

V5 CC12 scis 305 E CF [ 1]. a2 V 6 Torsion 488 E ia CF [ 1 ]. &i Vl CD2 a-stretch 2380 D a2380 W

V8 CD2 rock 998 C 998 YS

V9 CC12 a-stretch 697 C 697 S SF („ n). via CClo rock 327 C 327 M

62 vn CD2 wag 697 C 697 S SF (v9 ). V 12 CC12 wag 439 B 439 S

a CCI4 solution. Reference

[1] IR.Th. T. Shimanouchi and S. Shimizu, unpublished.

Molecule: 1,1-Dichloro 2,2-difluoroethylene CF2CC12 No. 142

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas) (Liquid)

Oi Vl CC stretch 1749 B 1749 YS 1738.8 S

V2 CF stretch 1032 B 1032 YS 1027.6 M

V3 CC1 stretch 622 C 622 M 623.0 S

V 4 CF2 scis 434 C 434 433.8 VS

Vh CC12 scis 258 C 258 S 258 VS

02 V6 Torsion 167 D 167 VW

61 Vl CF stretch 1327 B 1327 YS 1313 VW

V8 CC1 stretch 989 B 989 YS 986 YW

V9 CF2 rock 459 C 459 VW 454 W

Vio CClo rock 192 C 192 187.8 W

62 V 11 CF2 wag 564 C 564 S 560.8 YS

V 12 CCI2 wag 323 C 323 W

References

[1] IR.R. J. R. Nielsen and H. H. Claassen, J. Chem. Phys. 18, 485 (1950).

[2] IR. D. E. Mann and E. K. Plyler, J. Chem. Phys. 23, 1989 (1955).

[3] Th. D. E. Mann, L. Fano, J. H. Meal, and T. Shimanouchi, J. Chem. Phys. 27, 51 (1957).

83
Molecule: Methylcyanide CH3CN No. 143

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cmr1 (Gas) (Liquid)

Ml v\ Cll 3 8-stretch 2954 A 2954.1 M 2942 VS

V2 CN stretch 2267 A 2266.5 M 2249 S

V 3 CH3 8-deform 1385 C 1376 M OC (r 3 -4- Vi). V\ CG stretch 920 A 920.2 S 918 S

e Vb CII 3 d -stretch 3009 A 3009.2 S 2999 S

vn CH3 d -deform 1448 D 1447.9 S 1440 M, b I R {y^ + vs).

Vi CII 3 rock 1041 A 1040.8 M

vs CCN bend 362 B 362 S 380 S

References

[1] R.

[2 ] R.

[3] IR.R

[4] IR.R

[5] IR.

[6] IR.

[71 Th.

[8] Th.

[9] IR.

[10] IR.

A. Dadieu, Monatsh. Chem. 57, 437 (1931). A. W. Reitz; and R. Skrabel, Monatsh. Chem. 70, 398 (1937). P. Venkateswarlu, J. Chem. Phys. 19, 293 (1951). H. W. Thompson and R. L. Williams, Trans Faraday Soc. 48, 502 (1952). F. W. Parker, A. H. Nielsen, and W. II. Fletcher, J. Mol. Spectrosc. 1, 107 (1957).

I. Nakagawa and T. Shimanouchi, Spectrochim. Acta 18, 513 (1962).

J. L. Duncan, Spectrochim. Acta 20, I J97 (1964). G. Amat and If. H. Nielsen, Molecular Orbitals in Chemistry, Physics and Biology p. 293 (Academic Press, New York, 1964). G. Gauffre and G. Amat, Symposium on Molecular Structure and Spectroscopy, B9, Columbus, Ohio, 1970.

II. Matsuura, Bull. Chem. Soc. Japan 44, 2379 (1971).

Molecule: Methyleyanide-d3 CD3CN No. 144

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

crn~l cmr1 (Gas) (Liquid)

ai Vi CD3 s-stretch 2126 A 2125.6 2112 S

V2 (JIN stretch 2278 A 2277.6 2258 S

vs CD3 s-deform 1110 B 1110 1103 W

Vi CC stretch 831 A 831.3 834 W

e Vb CD3 d -stretch 2257 A 2256.6 2258 S

Vb CD3 d-deform 1046 A 1046.4 1041 W

V7 CD3 rock 847 A 846.6

vs CCN bend 331 B 331.2 348 M

References

[1] IR.R. J. C. Evans and IT. J. Bernstein, Can. J. Chem. 33, 1746 (1955).

[2] IR. W. II. Fletcher and C. S. Shoup, Proceedings of International Symposium on Molecular Structure and Spectro- scopy C 204 (Tokyo, 1962).

[3] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

84
Molecule: Methyl isocyanide CH3NC No. 145

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm-1 (Gas) (Liquid)

ai Vl CH3 s-stretch 2966 B 2965.8 M 2951 S

Vl NC stretch 2166 B 2166.0 M 2161 S

vz CH3 s-deform 1429 D 1429 1414 M

Vi CN stretch 945 B 944.6 M 928 M

e v& CH3 d-stretch 3014 B 3014.3 S 3002 W

V6 CH3 d-deform 1467 B 1466.9 S 1456 W

Vl CH3 rock 1129 B 1129.3 S

V8 CNC bend 263 C 263 W 290 S

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[2] IR. H. W. Thompson and R. L. Williams, Trans. Faraday Soc. 48, 502 (1952).

[3] IR. R. L. Williams, J. Chem. Phys. 25, 656 (1956).

[4] Th. W. H. Fletcher and C. S. Shoup, Proceedings of the International Symposium on Molecular Structure and Spec

troscopy, C204 (Tokyo, 1962).

[5] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

Molecule: Methyl isocyanide-d3 CD3NC No. 146

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm

~1 cm-1 (Gas)

Ol Vi CD3 s-stretch 2251 B 2250.6 W

Vi NC stretch 2165 B 2165.0 W

v 3 CD3 s-deform 1117 B 1117.4 W

Vi CN stretch 877 B 876.7 M

e Vz CD3 d-stretch 2263 B 2262.9 S

v& CD3 d-deform 1058 B 1058.2 S

Vi CD3 rock 900 B 900.1 S

Vg CNC bend 249 C OC {yi + vz)

References

[1] IR. J. G. Mottern and W. H. Fletcher, Spectrochim. Acta 18, 995 (1962).

[2] IR.Th. W. H. Fletcher and C. S. Shoup, Proceedings of the International Symposium on Molecular Structure and Spectroscopy, C204 (Tokyo, 1962).

[3] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

85
Molecule: 1,2,5-Oxadiazole C2H2N20 No. 147

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

ai v\

V2Vi

Vi

vs

vs

V7

vs

vs

Vio

Vll

V12

V13

Vli

vis

C1I stretch 3140 C

cm~l (Gas)

3140 VW

cm~l (Liquid)

3144 VS, p

ip-Ring If 1418 B 1418 S 1422 VS, p

1315 VS, p

1038 W, p

ip-Ring III 1316 B 1316 M

CH ip-bend 1038 D 1039 sh

ip-Ring IV 1006 B 1006 S 998 M, p

864 M, p

824 VW, dp

ip-Ring VII 872 C 872 S

CL 2 CH op-bend 824 D ia, 824 sh

op-Ring I Cl I stretch

635 E

(liquid)

ia OC (2vs, Vi +

Vs, Vs + V12 ). 6i 3133 D 3133 sh

ip- Ring I 1546 D

(liquid)

1546 VW

CII ip-bend 1177 B

(liquid)

1177 M 1172 VW, dp

ip-Ring V 952 B 952 S 951 W, dp

ip-Ring VI 889 B 889 S

b2 CII op-bend 839 B 839 VS

op-Ring r

II 631 B 631 W 626 VW, dp b

Reference

[1] IR.R. G. Sbrana, M. Ginanneschi, and M. P. Marzocchi, Spectrochim. Acta 23A, 1757 (1967).

Molecule: Silylacetylene SiH3CCH No. 148

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas)

a\ Vl CII stretch 3311 B 3311.4 M

V2 Si II 3 8-stretcli 2192 B 2192.4 VS

Vi CC stretch 2055 B 2054.9 S

Vi Sill 3 s-deform 935 B 935.3 VS

vs SiC stretch 659 D a659 S

e vs Sill 3 d -stretch 2193 A 2192.9 VS

V'l Sill 3 d-deform 946 D a946.4 VS

vs Sill 3 rock 685 D a685.4 VS

vs CH bend 668 D a668 VS

vio SiCC deform 220 E 220

a These frequencies are taken from ref. 1. The band centers of vt, j>g, and V9 given in ref. 2 are different from the values

listed in this table by 10-20 cm-1

, due to the different assignment of the vibration-rotation lines. References

[1] IR. E. A. V. Ebsworth, S. G. Frankiss, and W. J. Jones, J. Mol. Spectrosc. 13, 9 (1964).

[2] IR. R. B. Reeves, R. E. Wilde, and D. W. Robinson, J. Chem. Phys. 40, 125 (1964).

86
Molecule: Ethylene oxide C2H40

Symmetry C2v Symmetry number d = 2

No. 149

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Liquid)

ai vi (JH 2 s-stretch 3006 C 3006 S 3005 S, p

V2 CH2 scis 1498 B 1498 W 1490 W, p

Vz Ring stretch 1271 B 1271 S 1266 S, p

V\ CH2 wag 1120 D 1118 W 1120 M, p

(CS2 soln.)

vs Ring deform 877 B 877 VS 867 M, dp

a2 vs CH> a-stretch 3063 D ia 3063 W, dp OV (v 13). V7 CH2 twist 1300 E ia

Vg CH2 rock 860 E ia

bi V9 CH2 s-stretch 3006 C 3006 S 3005 S, p OV (n).

VlO CH2 scis 1472 B 1472 W

Vll CHo wag 1151 D 1151 M 1150 W, dp

Vl2 Ring deform 892 D 892 VS

b 2 VIZ CHo a-stretch 3065 B 3065 S 3063 W, dp

vu CHo twist 1142 D 1142 M 1150 W, dp

VIS CH2 rock 822 B 822 M 807 M, dp

References

[1] IR.R.

[2] IR.Th.

[3] IR.R.

[4] IR.

[5] IR.R.

G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and

references cited there# Hs. H. Giinthard, B. Messikommer, and M. Kohler, Helv. Chim. Acta 33, 1809 (1950). H. W. Thompson and W. T. Cave, Trans. Faraday Soc. 47, 946 (1951). R. C. Lord and B. Nolin, J. Chem. Phys. 24, 656 (1956).

W. J. Potts, Spectrochim. Acta 21, 511 (1965).

87
Molecule: Ethylene oxide-d4 C2D40

Symmetry C2v Symmetry number d = 2

No. 150

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Liquid)

ai V 1 GD2 s-stretch 2204 C 2204 S

V2 CD2 scis 1311 C 1311 M 1301 VS

VZ Ring stretch 1013 C 1014 W 1013 S

Vi CD2 wag 970 C 970 VS 952 M

Vs Ring deform 755 C 755 VS 755 M

a2 V6 CD2 a-stretch 2250 D ia 2250 W

V7 CD2 twist 1083 D ia 1083 VW

V8 CD2 rock 581 D ia 581 W

bi V9 CD2 s-stretch 2174 C 2174 VS 2157 M

V10 CD2 scis 1145 D 1145 V¥

V 11 CD2 wag 952 D 952 M

V\ 2 Ring deform 809 C 809 S 786 M

b2 V\z CD2 a-stretch 2317 C 2317 VS 2319 S

Vii CD2 twist 896 C 896 S 896 W

Vis CD2 rock 577 C 577 W

References

[1] IR. C. W. Arnold and F. A. Matsen, Bull. Amer. Phys. Soc. 29, 8 (1954).

[2] IR.R. R. C. Lord and B. Nolin, J. Chem. Phys. 24, 656 (1956).

88
Molecule: Acetaldehyde CH3CHO No. 151

Symmetry C3 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas) (Liquid)

a' V\ CH3 d-stretch 3005 C 3005 M 3001 W

l>2 CH3 s-stretch 2917 D 2917 S, p

vs CH stretch 2822 C 2822 M 2843 W, p

Vi CO stretch 1743 C 1743 VS 1714 S, p

Vi CH3 d-deform 1441 C 1441 S 1426 S

Vi CH bend 1400 C 1400 S 1391 S

Vi CH3 s -deform 1352 C 1352 S 1342 M

Vs CC stretch 1113 C 1113 S 1109 M, p

V9 CH3 rock 919 C 919 M 911 M

VlO CCO deform 509 C 509 S 512 S, p

a" Vu CH3 d-stretch 2967 C 2967 M 2964 W

V12 CH3 d-deform 1420 C 1420 S 1426 S, dp

V13 CH3 rock 867 C 867 M 885 M

V14 CH bend 763 C 763 W 767 M, dp

V15 Torsion 150 C 150 W MW: 150 (A),

148 (E) [2].

References

[1] IR.R.

[2] MW.

[3] IR.

[4] IR.R.Th.

J. C. Evans and H. J. Bernstein, Can. J. Chem. 34, 1084 (1956).

D. R. Herschbach, J. Chem. Phys. 31, 91 (1959).

W. G. Fateley and F. A. Miller, Spectrochim. Acta 19, 389 (1963). P. Cossee and J. H. Schachtschneider, J. Chem. Phys. 44, 97 (1966).

89
Molecule : Acetaldehyde-di CH3CDO No. 152

Symmetry C3 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Liquid)

a' V\ CH3 d-stretch 3028 C 3028 M 2998 W

V2 CH3 s-stretch 2917 D 2917 S, p

Vz CD stretch 2071 C 2071 W 2097 W, p

V\ CO stretch 1743 C 1743 VS 1702 S, p

Vb CH3 d-deform 1442 C 1442 S 1426 S

Vb CD bend 1109 C 1109 S 1111 S, p

V7 CD3 s-deform 1353 C 1353 S 1343 M

vs CC stretch 1043 C 1043 W 1080 W

V9 CH3 rock 849 C 849 M 858 M

Vio CCO deform 500 C 500 S 505 M, p

a" V 11 CH3 d-stretch 2970 C 2970 M 2965 W

V12 CH3 d-deform 1420 C 1420 S 1426 S

viz CH3 rock 802 C 802 W 820 W, sh vu CD bend 668 C 668 W 674 W, dp

vib Torsion 145 D 145

References

[1] IR.R. J. C. Evans and H. J. Bernstein, Can. J. Chem. 34, 1084 (1956).

[2] IR.R.Th. P. Cossee and J. H. Schachtschneider, J. Chem. Phys. 44, 97 (1966).

90
Molecule: Acetaldehyde-cU CD3CDO No. 153

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value 0

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Liquid)

a' Vl CD3 d-stretch 2265 C 2265 W

V2 CD3 s-stretch 2130 C 2130 W 2128

vz CD stretch 2060 C 2060 M 2072

Vi CO stretch 1737 C 1737 VS 1706

V5 CD3 d-deform 1045 C 1045 M 1090

V6 CD bend 938 C 938 M

Vl CD3 s-deform 1028 C 1028 M 1024 SF (v u). V8 CC stretch 1151 C 1151 S 1153

V9 CD3 rock 747 C 747 W 762

Vio CCO deform 436 C 436 S 422.4

a

Vu CD3 d-stretch 2225 C 2225 W

V12 CD3 d-deform 1028 C 1028 M 1024 SF fa).

viz CD3 rock 573 C 573 W

^14 CD bend 670 D CF [5]. vn Torsion 116 C 116 W MW [3].

References

[1] R.

[2] IR.R.

[3] MW.

[4] IR.

[5] IR.R.Th.

R. W. Wood, J. Chem. Phys. 4, 536 (1936).

J. Carrell Morris, J. Chem. Phys. 11, 230 (1943). D. R. Herschbach, J. Chem. Phys. 31, 91 (1959).

W. G. Fateley and F. A. Miller, Spectrochim. Acta 19, 389 (1963). P. Cossee and J. H. Schactschneider, J. Chem. Phys. 44, 97 (1966).

91
Molecule: Ethane CH3CH3 No. 154

Symmetry D3d Symmetry number 6 = 6

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cmr1 (Gas) (Gas)

Qi 0 V\ CH3 s-stretch 2954 B ia 2953.7

V2 CH3 s-deform 1388 B ia 1388.4

V3 CG stretch 995 A ia 994.8

aiu V\ Torsion 289 B 289 ia ®2u Vb CH3 s-stretch 2896 B 2895.8 ia

V6 CH3 s-deform 1379 A 1379.2 ia

Vl CH3 d-stretch 2969 A ia 2968.7

va CH3 d -deform 1468 A ia 1468.1

CH3 rock 1190 E ia OG [2, 3]. €u ^10 CH3 d-stretch 2985 A 2985.4 ia vw GH3 d-deform 1469 C 1469 ia FR (i> 4 + vn).

V 12 CH 3 rock 822 A 821.6 ia

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer- ences cited there.

[2] IR. L. G. Smith, J. Chem. Phys. 17, 139 (1949).

[3] IR. G. E. Hansen and D. M. Dennison, J. Chem. Phys. 20, 313 (1952).

[4] R. J. Romanko, T. Feldman, and H. L. Welsh, Can. J. Phys. 33, 588 (1955).

[5] IR.R. R. Van Riet, Bull. Roy. Acad. Belg. 1955, 188.

[6] R. D. W. Lepard, D. E. Shaw, and H. L. Welsh, Can. J. Phys. 44, 2353 (1966).

[7] IR. S. Weiss and G. E. Leroi, J. Chem. Phys. 48, 962 (1968).

[8] IR. A. R. H. Cole, W. J. Lafferty, and R. J. Thibault, J. Mol. Spectrosc. 29, 365 (1969).

[9] IR. I. Nakagawa and T. Shimanouchi, J. Mol. Spectrosc. 39, 255 (1971).

92
Molecule: Ethane-d3 CH3CD3 No. 155

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas) (Gas)

eti V\ CH3 s-stretch 2912 E /2955.1 S 2955.5 \FR (2vg).

12897.4 S 2898.2 I V2 CD3 s-stretch 2098 E 12139.6 S \ FR (2„u).

\2089.7 S / Vi CH3 s -deform 1387 B 1386.6 W

Vi CD3 s -deform 1122 B 1122.0 W

Vi CC stretch 904 A 903.8 YW 904.7

0-2 Vti Torsion 253 B 253 YW

e v-i CH3 d-stretch 2977 D 2976.5 S 2976.6

v% CD3 d-stretch 2240 E 2240 S

V>) CH3 d-deform 1471 A 1471.1 M

^10 CH3 rock 1115 B 1115.0 W

I'll CD3 d-deform 1066 B 1065.7 M 1062.6

Vl2 CD3 rock 678 A 678.4 M

References

[1] IR. R. Van Riet, Ann. Soc. Sci. Bruxelles, Ser. I, 71, 102 (1957).

[2] R. D. E. Shaw and H. L. Welsh, Can. J. Phys. 45, 3823 (1967).

[3] IR. S. Weiss and G. E. Leroi, J. Chem. Phys. 48, 962 (1968).

[4] IR.Th. I. Nakagawa and T. Shimanouchi, J. Mol. Spectrosc. 39, 255 (1971).

93
Molecule: Ethane-d6 CD3CD3 No. 156

Symmetry D3<i Symmetry number d = 6

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas) (Gas)

ai 0 Vl CD3 s -stretch 2083 B ia 2083.0

V2 CD3 s-deform 1155 A ia 1154.5

V3 CC stretch 843 A ia 843.0

Cllu Vi Torsion 208 B 208 ia ®2 u V 5 CD3 s -stretch 2087 B 2087.4 ia

v& CD3 s-deform 1077 B 1077.1 ia e0 V7 CD3 d-stretch 2226 A ia 2225.6

V8 CD3 d-deform 1041 B ia 1041

V9 CD3 rock 970 C ia 970

(liquid) ea VlO CD3 d-stretch 2235 B 2235 ia

Vll CD3 d-deform 1081 B 1080.9 ia

Vl2 CD3 rock 594 A 594.4 ia

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer- ences cited there*

[2] IR. G. E. Hansen and D. M. Dennison, J. Chem. Phys. 20, 313 (1952).

[3] IR.R. R. Van Riet, Bull. Roy. Acad. Belg. 1955, 188.

[4] R. D. W. Lepard, D. M. C. Sweeny, and H. L. Welsh, Can. J. Phys. 40, 1567 (1962).

[5] IR. S. Weiss and G. E. Leroi, J. Chem. Phys. 48, 962 (1968).

[6] IR I. Nakagawa and T. Shimanouchi, J. Mol. Spectrosc. 39, 255 (1971).

94
Molecule: Hexafluoroethane CF3CF3 No. 157

Symmetry D3d Symmetry number 6 = 6

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Gas)

dig V\ CC stretch 1228 D ia 1228 OC.a V2 CF3 s-stretch 807 C ia 807 YS, p

vz CF3 s -deform 348 C ia 348 W, p

&\u Vi Torsion 68 D ia ia CF[2]

(l2u Vo CF3 s-stretch 1117 B 1117 VS ia

V6 CF3 s -deform 714 B 714 YS ia eg VI CF3 d-stretch 1250 C ia 1250 YW, dp

V8 CF3 d-deform 619 C ia 619 W, dp

J>9 CF3 rock 372 C ia 372 W, dp

Gu J'lO CF3 d-stretch 1251 B 1251 YS ia Vn CF3 d-deform 520 C 520 S ia

V\2 CF3 rock 220 C 220 S ia

a Mean value of frequencies obtained from six combination bands [2], References

[1] IR. D. E. Mann and E. K. Plyler, J. Chem. Phys. 21, 1116 (1953).

[2] IR.R. R. A. Carney, Y. A. Piotrowski, A. G. Meister, J. H. Braun, and F. F. Cleveland, J. Mol. Spectrosc. 7, 209 (1961).

[3] Th. T. Fujiyama and T. Shimanouchi, unpublished.

Molecule: Hexachloroethane CC13CC13 No. 158

Symmetry D3d Symmetry number 6 = 6

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Solid) (Solid)

d\g V\ CC stretch 975 C ia 975 YW, p

V2 CC13 s-stretch 431 C ia 431 YS, p

V'i CC13 s-deform 170 C ia 170 W

d\

V\ Torsion 61 D ia ia OC (v4+io, vi+vn).

d2u V5 CC13 s-stretch 675 C 675 S ia

vt CC13 s-deform 372 C 372 S ia eQ V7 CC13 d-stretch 859 C ia 859 W

V8 CC13 d-deform 340 C ia 340 M

VQ CC13 rock 223 C ia 223 S

Qu VlO CC1 3 d-stretch 778 C 778 YS ia

Vn CC13 d-deform 271 C 271 S ia

Vl2 CC13 rock 114 C 114 W ia

References

[1] IR.R.

[2] IR.R.Th.

R. A. Carney, E. A. Piotrowski, A. G. Meister, J. H. Braun, and F. F. Cleveland, J. Mol. Spectrosc. 7, 209 (1961). T. Fujiyama and T. Shimanouchi, unpublished.
Molecule : Hexabromoethane CBr3CBr3 No. 159

Symmetry D3d Symmetry number 6 = 6

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm”1 cm-1 (Solid) (Solid)

Og Vi CC stretch 940 C ia 940 M

V2 CBr3 s-stretch 255 C ia 255 YS, p

v% CBr3 s-deform 120 G ia 120 W

aui Vi Torsion 51 D ia ia OC (vi +VW, Vi +vu)

.

®2m VS CBr3 s-stretch 559 G 559 S ia

v& CBr3 s-deform 254 C 254 S ia eg V7 CBr3 d-stretch 768 C ia 768 M, dp

vs CBr3 d-deform 204 G ia 204 S, dp

Vq CBr3 rock 139 C ia 139 M

6U Vio CBr3 d-gtretch 656 C 656 YS ia

Vu CBr3 d-deform 168 C 168 S ia

V 12 CBr3 rock 82 C 82 M ia

References

See No. 158.

96
Molecule: 1,2-Dichloroethane CH2 C1CH2C1 (trans form) No. 160

Symmetry C2h Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas) (Liquid) ag Vi CH2 s-stretch 2957 D ia 2957 (10) p

V2 CH2 scis 1445 C ia 1445 (4b) dp

vz CH2 wag 1304 C ia 1304 (6) p

Vi CC stretch 1052 C ia 1052 (4) p

V5 CC1 stretch 754 C ia 754 (10b) p

V6 CCC1 deform 300 C ia 300 (8) p

du V7 CH2 a-stretch 3005 D 3005 W ia SF (gauche vi. (liquid) gauche vu).

Vs, CH2 twist 1123 B 1122.5 W ia

V9 CH2 rock 773 B 772.5 M ia

VlO Torsion 123 C 123 M ia

b g Vll CH2 a-stretch 3005 D ia 3005 (8b) dp

Vl2 CH2 twist 1264 C ia 1264 (3) dp

viz CH2 rock 989 C ia 989 (2) p

bu Vli CH2 s-stretch 2983 C 2983.3 M ia

viz CH2 scis 1461 A 1460.6 S ia

vie CH2 wag 1232 B 1232.3 S ia vn CC1 stretch 728 C 728.3 VS ia

vis CCC1 deform 222 C 222.3 W ia

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and refer- cnees cited there.

[2] IR.R. S. Mizushima, Y. Morino, I. Watanabe, T. Shimanouchi, and S. Yamaguchi, J. Chem. Phys. 17, 591 (1949).

[3] IR.R. John T. Neu and Wm. D. Gwinn, J. Chem. Phys. 18, 1642 (1950).

[4] IR.R. J. K. Brown and N. Sheppard, Trans. Faraday Soc. 48, 128 (1952).

[5] Th. I. Nakagawa and S. Mizushima, J. Chem. Phys. 21, 2195 (1953).

[6] IR. I. Ichishima, H. Kamiyama, T. Shimanouchi, and S. Mizushima, J. Chem. Phys. 29, 1190 (1958).

[7] IR. S. Mizushima, T. Shimanouchi, I. Ichishima, and H. Kamiyama, Revue Universelle des Mines 15, 447 (1959).

97
Molecule: 1,2-lMchloroelhane GH2CICH2CI (gauche form)

Symmetry ('2 Symmetry number »J * 2

No. 161

Syrn.

specie* No.

Approxima te type of mode

Selected

value of

frequency

Infrared Kama n Comments

a Vi

v<l

V'A

Vi

Vt, vn

VIv*

v\>

Vio V II Vl2

V\'A vu

v\ r» Vu

V\1 VlH

Cl 1 2 a-Htretch 3005 1)

crn~l (Can)

3005 W

cm~l (Liquid)

3005 (8b) dp

2057 (10) p

1420 (6) dp

1304 (6)

1207 (5) p

1.031 (2) dp

043 (5) p

654 (8) p

265 (5) [i

125 (5b)

3005 (8b) dp

SF (i/n, tranw 1/7). SF (trans v\, tranH vu).

OV (vu).

( 1 1 1 , h-hI retell 2957 1) (liquid ) 2057 M

Cl 1 2 Hein 1 433 C

(liquid)

1433 M

C 1 1 >/ wUf' 1315 C

(liquid)

1315 W

C 1 1 •, twist 1207 C

CC Htretch 1027 1) 1027 W

Cl 1 2 roek 948 H 047.7 M

(

A

11 stretch . . 669 (

l

669 M

( A A 11 deform 272 1) 272 VW

Condon

(liquid)

b CJI, a -stretch 3005 1) 3005 W SF (vi, tranH 1/7). Cl 1 2 s-stretch 2057 ( 1 2057.2 W

Cl 1 2 scis 1436 II 1436.3 W

Cl 1 2 wii(; 1202 II 1202.1 S

Cl 1 2 twist 1 146 1) 1146 VW 1 145 (3) dp

881 (4) dp

677 (6b) dp

411 (5) dp

(

1

1

1

2 roek 890 ll 890.3 M

( 1( 11 Hire tell 693 11 602.5 W

( A A 11 deform 410 C 400.6 M

KeferciiooH

See No. 160.

98
Molecule: 1,2-Dibromoethane CH2BrCH2 Br (trails form) No. 162

Symmetry C2 h Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Liquid) (Liquid) a g V\ CH2 s-stretcli 2972 1) ia 2972 (10) p

Vi C 1

2 seis 1440 C ia 1440 (5) dp

V2 CH2 wag 1255 C ia 1255 (10L>) p SF (yi 2 ). V\ CC stretch 1053 C ia 1053 (9) dp

Vf, (^Rr stretch 660 C ia 660 (10b) p

V6 CCBr deform 190 C ia 190 (10) p

Cl xi Vl C1I 2 a-stretch 3037 1) 3037 S ia

v% CH2 twist 1087 C 1087 M ia C1I 2 rock 753 C 753 S ia

V10 Torsion 118 I) 118 132 (0)

bo V 11 (Jii 2 a-stretch 3013 D ia 3013 (4b) dp

V\2 C1I 2 twist 1255 C ia 1255 (10b) p SF (j/ 3). vu CH2 rock 933 C ia 933 (2) p

bu V\\ CII 2 s-stretch 2974 D 2974 S ia

V\b GH2 scis 1 111 1) 1441 M ia

Vlb CII 2 wag 1 186 C 1186 VS 1 186 (0) vn CBr slretcli 589 C 589 S ia

v\* CCBr deform 193 D 193 ia

References

[1] IR.R. S. Mizushima, Y. Morino, T. Watanahe, T. Shimanouchi, and S. Yamaguchi, J. Chem. 1’liys. 17, 591 (1949).

[2] IR.R. John T. Non and Wm. I). Gwinn, .1. Chem. Rhys. Ill, 1642 (1950).

[3] IR.R. J. K. Brown and N. Sheppard, Trans. Faraday Soc. 48, 128 (1952).

[4] IR. I. Ichishima, II. Kamiyama, T. Shimanouchi, and S. Mizushima, J. Chem. Rhys. 29, 1 190 (1958).

99
Molecule: 1,2-Dibromoethane CH2BrCH2Br (gauche form)

Symmetry C2 Symmetry number d = 2

No. 163

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~x (Liquid) (Liquid)

a Vl CH2 a -stretch 3005 D 3005 (5) SF (vn).

V2 CH2 s-stretch 2953 D 2953 VS 2953 (8) p SF (vu).

vz CH2 scis 1420 C 1420 M 1419 (3) dp SF (vn).

Vi CH2 wag 1278 C 1278 M 1276 (3)

VZ CH2 twist 1104 C 1104 M 1104 (1) dp SF (vn).

vz CC stretch 1019 C 1019 M 1019 (1)

V7 CH2 rock 898 C 898 M 899 (3) p

V8 CBr stretch 550 C 550 M 551 (8)

Vg CCBr deform 231 C 231 (3) p

Torsion 91 D 91 (2b) dp

b Vll CH2 a-stretch 3005 D 3005 (5)

SF (vi). V12 CH2 s-stretch 2953 D 2953 VS 2953 (8) p SF M.

VIZ CH2 scis 1420 C 1420 M 1419 (3) dp SF („ 3). vn CH2 wag 1245 C 1245 S 1243 (1)

viz CH2 twist 1104 C 1104 W 1104 (1) dp SF (vz). vu CH2 rock 836 C 836 S 836 (2) dp

vn CBr stretch 589 C 589 S 583 (6b) dp

vis CCBr deform 355 C 355 355 (5) dp

References

See No. 162.

100
Molecule: l-Bromo-2-chloroethane CH2ClCH2Br (trans form) No. 164

Symmetry C3 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Solid) (Liquid)

a' V\ CH2 s-stretch 2960 D 2960 (lOvb) SF (i> 2 , gauche

v 3 , gauche va)- V2 (JH 2 s-stretch 2960 D 2960 (lOvb) SF (

1/ 4 , vauche

^ 3 , gauche va). V3 CH2 scis 1446 D 1446 S

Va CH2 scis 1444 C 1444 (3b)

V5 CH2 wag 1284 C 1284 M 1284 (7) p

P6 CH2 wag 1203 C 1203 S 1203 (3)

V7 CC stretch 1052 C 1056 M 1052 (4) dp

v% CC1 stretch 726 C 722 S 726 (10b) p

V9 CBr stretch 630 C 630 S 630 (9)

CCC1 deform 251 C 251 (10) p SF (gauche 1

^ 17).

I'll CCBr deform 202 C 202.0 210 (2b)

(CCI4 soln.)

a" V\2 CH2 a -stretch 3010 D 3010 (3vb) SF (Vn, ffauche v-i. gauche v2). Vl3 CH2 a-stretch 3010 D 3010 (3vb) SF ( 1M 9 , gauche pi.

gauche v 2). vn CH2 twist 1259 C 1258 VW 1259 (3)

V15 CH2 twist 1111 D 1111 M

VlG CH2 rock 961 C 961 VW 961 (lb)

Vn CH2 rock 763 D 763 M

I' 18 Torsion 123 C 123

(CCI4 soln.)

References

[1] R. S. Mizushima, Y. Morino, Y. Miyahara, and M. Tomura, Sci. Pap. Inst. Phys. Chem. Res. Japan 39, 387 (1942).

[2] IR.R. J. K. Brown and N. Sheppard, Trans. Faraday Soc. 48, 128 (1952).

[3] IR. L. R. Blaine, J. Res. NBS 67C (Engr. and Instr.) No. 3, 207 (1963).

101
Molecule: l-Bromo-2-chloroethane CH2ClCH2Br (gauche form)

Symmetry Ci Symmetry number d = 1 No. 165

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~x cmr1 (Liquid) (Liquid) a vi Cli 2 a -stretch 3010 D 3010 (3vb) SF (y 2 , trans vu, trans vn).

V2 GH2 a-stretch 3010 D 3010 (3vb) SF (j/i, trans vn. trans vn).

vz CH2 s-stretch 2960 D 2960 (lOvb) SF (1/4, trans

trans vz). Vi CH2 s-stretch 2960 D 2960 (lOvb) SF (i» 3 , trans vj,

trans vz).

V*> CH2 scis 1428 D 1428 S 1421 (3b) OV 0*).

V6 CI1 2 scis 1428 D 1428 S 1421 (3b) ov (,5).

V7 CJI 2 wag 1299 C 1299 S 1299 (1)

vs CH2 wag 1260 C 1260 S 1259 (3)

CII 2 twist 1190 D 1190 M 1189 (2) p

VlO CH2 twist 1127 G 1127 M 1128 (1) dp

vn CG stretch 1025 C 1025 M 1023 (1)

V\Z CH2 rock 923 C 923 S 919 (3) p

viz CH2 rock 856 C 856 S 852 (2)

Vli CC1 stretch 664 C 664 S 665 (6) vn CBr stretch 571 C 571 S 568 (9) p

vn CCCl deform 385 C 385 (3) dp

vn CCBr deform 251 D 251 (10) SF (trans vio).

vis Torsion 107 D 107 (2b)

References

See No. 164.

102
Molecule : Fluoroethane CH3CH2F

Symmetry Cs Symmetry number d = 1 No. 166

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm~l (Gas) (Liquid) a

vi CH3 d-stretch 3003 D 3003 VS 2986 VS, dp OV (Vi2, Viz)• V2 CH2 s -stretch 2941 D 2941 2941 VS, p

vz CH3 s -stretch 2915 D 2915 S 2921 M

V\ CH2 scis 1479 C 1479 M 1480 W, b, dp

Vb CH3 d-deform 1449 D 1449 S 1458 M, b, dp OV (vu). V6 CH3 s -deform 1395 G 1395 S 1393 W, p

Vi CH2 wag 1365 D 1365 M 1365 VW

(liquid)

vs CH3 rock 1108 C 1108 YS 1103 S, p

V9 CC stretch 1048 D 1048 YS 1041 M, b, dp OV (viz).

VlO CF stretch 880 B 880 YS 873 VS, p

I'll CCF deform 415 C 415 419 W, p

a" Vl2 CH2 a -stretch 3003 D 3003 YS 2986 VS, dp OV (n, viz). VIZ CH3 d-stretch 3003 D 3003 VS 2986 VS, dp OV (vu V 12). Vli CH3 d-deform 1449 D 1449 S 1458 M, b, dp OV (vz). V15 CH2 twist 1277 C 1277 1276 W, b,dp

Vl6 CH3 rock 1048 D 1048 YS 1041 M, b, dp OV (*).

V\7 CH2 rock 810 C 810 W 815 WV

vis Torsion 243 B 243

References

[1] IR.R. D. C. Smith, R. A. Saunders, J. Rud Nielsen, and E. E. Ferguson, J. Chem. Phys. 20, 847 (1952).

[2] IR. E. Catalano and K. S. Pitzer, J. Phys. Chem. 62, 873 (1958).

[3] IR. G. Sage and W. Klemperer, J. Chem. Phys. 39, 371 (1963).

103
Molecule: Chloroethane CH3CH2C1 No. 167

Symmetry Ca Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas) (liquid)

a' V\ CH2 s -stretch 2967 D 2977 M 2967 M, p

(solid)

V2 CH3 d-stretch 2946 C 2946 S 2934 M, p

vz CH3 s -stretch 2881 C 2881 S 2883 W, p

Vi CH3 d-deform 1463 D 1463 S

(solid)

Vh CH2 scis 1448 D 1448 S 1453 M, dp OY (vu).

vz CH3 s -deform 1385 C 1385 S 1383 W, dp

Vl CH2 wag 1289 G 1289 YS 1283 W, p

Vz CH3 rock 1081 D 1081 YW 1072 M, p

VQ GG stretch 974 D 974 YS 969 W, dp OY (* 16). Vio CC1 stretch 677 G 677 YS 659 YS, p

vn CCC1 deform 336 C 336 M 337 S, p

a" Vl2 CH2 a-stretch 3014 D 3014 YS 3013 W

Viz CH3 d-stretch 2986 D 2986 YS 2978 W

Vli CH3 d-deform 1448 D 1448 S 1453 M, dp OY (,5). Viz CH2 twist 1251 D 1251 YW 1248 W, dp

Viz CH3 rock 974 D 974 YS 969 W, dp OV (v9). vn CH2 rock 786 B 786 M

Vis Torsion 251 B 251 W MW: 251 [4].

References

[1] IR.R. L. W. Daasch, C. Y. Liang, and J. Rud Nielsen, J. Chem. Phys. 22, 1293 (1954).

[2] R. G. Allen and H. J. Bernstein, Can. J. Chem. 32, 1124 (1954).

[3] IR. R. N. Dixon, Spectrochim. Acta 9, 59 (1957).

[4] MW D. R. Lide, J. Chem. Phys. 30, 37 (1959).

[5] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 17, 857 (1961).

[6] IR. N. T. McDevitt, A. L. Rozek, F. F. Bentley, and A. D. Davidson, J. Chem. Phys. 42, 1173 (1965).

[7] IR. F. A. Miller and F. E. Kiviat, Spectrochim. Acta 25A, 1363 (1969).

[8] Th. A. B. Dempster and G. Zerbi, J. Mol. Spectrosc. 39, 1 (1971).

104
Molecule : Bromoethane CH3CH2Br

Symmetry Cs Symmetry number d = 1 No. 168

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm -i cm~l (G,as) (Liquid)

a’ v\ CH3 d-stretch 2988 C 2988 S 2971 (2b) p OV (r 13). V2 CH2 s-stretch 2937 B 2936. 5 S 2924 (2) p

vz CH3 s-stretch 2880 B 2879. 8 S

Vi CH2 scis 1451 D 1451 M 1442 (2b) dp OV (v 5 , VU)• Vh CH3 d-deform 1451 D 1451 M 1442 (2b) dp OV (vi, V\i)

V6 CH3 s-deform 1386 B 1386 M

V7 CH2 wag 1252 E / 1258 YS 11248 (2b) p FR (j/9 + i^ii). \1247 VS J V8 CH3 rock 1061 D 1061 vw 1069 (1) p

V9 CC stretch 964 B 964 s 960 (lb) dp OV (vn).

VlO CBr stretch 583 B 583 vs 560 (10) p vu CCBr deform 290 B 290 s 292 (3) p

a" Vl2 CH2 a-stretch 3018 B 3018 s

Vl3 CH3 d-stretch 2988 C 2988 s 2971 (2b) p OV M.

Vli CH3 d-deform 1451 D 1451 M 1442 (2b) dp OV („ 4 , r 5 ). Vl5 CH2 twist 1248 E CF [71. V16 CH3 rock 964 D 964 s 960 (lb) dp OV \v9). V17 CH2 rock 770 B 770 M

V18 Torsion 247 C 247 MW: 247 [5, 6].

References

[1] R. J. Wagner, Z. Phys. Chem. B40, 439 (1938).

[2] R. J. Wagner, Z. Phys. Chem. B45, 69 (1939).

[3] R. J. K. Brown and N. Sheppard, Trans. Faraday Soc. 50, 535 (1954).

[4] IR. R. N. Dixon, Spectrochim. Acta 9, 59 (1957).

[5] MW. D. R. Lide, J. Chem. Phys. 30, 37 (1959).

[6] MW. C. Flanagan and L. Pierce, J. Chem. Phys. 38, 2963 (1963).

[7] IR.Th. T. Shimanouchi and S. Takayama, unpublished.

[8] IR. N. T. McDevitt, A. L. Rozek, F. F. Bentley, and A. D. Davidson, J. Chem. Phys. 42, 1173 (1965).

[9] IR. S. Kinumaki and Y. Musha, unpublished.

105
Molecule: Ethylene imine C2H5N No. 169

Symmetry C3 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Liquid)

a' Vi NH stretch 3338 C 3338 W 3302 M, p

V2 CH2 a -stretch 3079 D 3079 S 3059 M, dp OV (v u). V3 CH2 s-stretch 3015 D 3015 S 2999 VS, p OV (v 12 ). V4 CH2 scis 1482 C 1482 W 1471 W, p

V5 Ring stretch 1211 C 1211 S 1212 VS, p

V6 CH2 twist 1095 D 1095 S 1088 W, p

V7 CH2 wag 1090 D 1090 S 1088 W, p

V8 NH bend 998 C 998 M 1028 W

V9 Ring deform 856 C 856 VS 855 M, dp

V10 CH2 rock 773 C 773 S 787 W, dp

a" vu CH2 a-stretch 3079 D 3079 S 3059 M, dp OV (v 2 ). V12 CH2 s-stretch 3015 D 3015 S 2999 VS, p OV (v 3 ). Vl3 CH2 scis 1463 C 1463 W 1452 W, dp

V14 CH2 twist 1268 C 1268 M 1276 VW

V15 NH bend 1237 C 1237 M 1297 W, p

V16 CH2 wag 1131 C 1131 M 1130 VW

vn Ring deform 904 C 904 S

V18 CH2 rock 817 D 817 M, dp

References

[1] IR.R. H. W. Thompson and W. T. Cave, Trans. Faraday Soc. 47, 951 (1951).

[2] IR. H. T. Hoffman, Jr., G. E. Evans, and G. Glockler, J. Amer. Chem. Soc. 73, 3028 (1951).

[3] IR.R. W. J. Potts, Spectrochim. Acta 21, 511 (1965).

106
Molecule: Methyl formate HCOOCH3 No. 170

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm-1 (Gas) (Liquid)

a' Vi CH3 d-stretch 3045 D 3045 M 3030 (3b)

V2 CH3 s -stretch 2969 D 2969 S 2955 (10) p

V3 CH stretch 2943 D 2943 S

V4 C = 0 stretch 1754 C 1754 VS 1717 (5b) p

Vh CH3 d-deform 1454 D 1454 W

(CChsoln.)

V 6 CH3 s-deform 1445 D 1445 M

VI CH bend 1371 D 1371 W 1379 (4b) p

V8 C-0 stretch 1207 C 1207 VS 1207 (0.5b)

V9 CH3 rock 1166 D 1166 VS 1157 (lb)

VlO O-CH 3 stretch 925 C 925 S 912 (10) p

Vll OCO deform 767 C 767 M 765 (2)

V 12 COC deform 318 D 318 M

a" viz CH3 d-stretch 3012 D 3012 M

Vu CH3 d-deform 1443 E 1443 W 1440 (3b)

(CCI4 soln.)

Viz CH3 rock 1168 D 1168 M

vie CH bend 1032 C 1032 M 1030 (0.5)

V 17 C-0 torsion 332 D 332 M 332 (3b) p

vis CH3 torsion 130 D 130 VW MW: 132 [3].

References

[1] R. K. W. F. Kohlrausch, Ramanspektren, p. 263 (Edwards Bros., Inc., Ann Arbor, 1945).

[2] IR.R. J. K. Wilmshurst, J. Mol. Spectrosc. 1, 201 (1957).

[3] MW. R. F. Curl, J. Chem. Phys. 30, 1529 (1959).

[4] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 17, 857 (1961).

[5] IR. H. Susi and T. Zell, Spectrochim. Acta 19, 1933 (1963).

[6] IR.Th. S. Ichikawa, K. Toriyama, and T. Shimanouchi, unpublished.

107
Molecule: Methyl formate-di DCOOCH3 No. 171

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm-1 (Gas)

a' vi CH3 d-stretch 3041 C 3041 M

V2 CH3 s-stretch 2967 C 2967 S

vz CD stretch 2216 C 2216 S

Vi C = 0 stretch 1739 E / 1755 VS \ FR (2„ 16).

\ 1716 VS 1 V 5 CH3 d-deform 1448 E 1448 W

(CCI4 soln.)

V6 CH3 s-deform 1441 D 1441 M

V7 CD bend 1048 D 1048 M

V8 C—0 stretch 1213 C 1213 VS

V9 CH3 rock 1157 D 1157 VS

VlO O-CH3 stretch 878 C 878 S vu OCO deform 762 C 762 M

V12 COC deform 315 E 315 M

a

"

V13 CH3 d-stretch 3007 D 3007 S

V14 CH3 d-deform 1440 E 1440 W

(CCI4 soln.)

^15 CH3 rock 1164 E CF [2], OV (r9 ). ^16 CD bend 870 E CF [2], OV (v 10). V17 C-0 torsion 290 E 290 M

V18 CH3 torsion 130 E CF [2].

References

[1] IR. H. Susi and T. Zell, Spectrochim. Acta 19, 1933 (1963).

[2] IR.Th. S. Ichikawa, K. Toriyama, and T. Shimanouchi, unpublished.

108
Molecule: Methyl formate-ch HCOOCD3 No. 172

Symmetry C3 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas)

a' V\ CD3 d-stretch 2284 D 2284 M

V2 CD3 s -stretch 2087 D 2087 M

vz CH stretch 2931 D 2931 S

Vi C = 0 stretch 1754 C 1754 YS

v§ CD3 d -deform 1060 E 1060 W OY (v 14). V6 CD3 s -deform 1102 E 1102 S

V7 CH ip -bend 1368 D 1368 M

Vs C-0 stretch 1210 C 1210 YS

V9 CD3 rock 985 D 985 M

VlO O-CD3 stretch 877 C 877 M

Vll OCO deform 714 C 714 M

Vl2 COC deform 297 E 297 M

a" Vl3 CD3 d-stretch 2258 D 2258 M

^14 CD3 d-deform 1060 E 1060 W OY

Vlo CD3 rock 905 D 905 W

V 16 CH op-bend 1040 E 1040 W

Vl7 C-0 torsion 312 E 312 M

Vis CD3 torsion 96 E CF [2].

References

See No. 171.

109
Molecule: Methyl formate-ch DCOOCD3 Symmetry Cs Symmetry number d = 1 No. 173

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cmr1 (Gas)

a' vi CD3 d-stretch 2291 D 2291 M

P2 CD3 s -stretch 2100 D 2100 M

VZ CD stretch 2210 D 2210 S

V4 C = 0 stretch 1739 E / 1749 VS \ FR (2„16). \ 1719 VS / Vb CD3 d-deform 1060 E 1060 W OV (vu).

Vf> CD3 s -deform 1107 D 1107 S

V7 CD bend 1041 E 1041 W

VZ C-0 stretch 1203 D 1203 VS

V9 CD3 rock 974 D 974 M

V \0 O-CD3 stretch 840 D 840 M

Vll OCO deform 708 D 708 M

Vl2 COC deform 295 E 295 M

a" V\Z CD3 d-stretch 2267 D 2267 M

I>14 CD3 d-deform 1060 D 1060 W OY (,4). Vlb CD3 rock 908 D 908 M

V\Z CD op-bend 870 D 870 W

vn C-0 torsion 280 D 280 M

viz CD3 torsion 96 E GF [1].

Reference

[1] IR.Th. S. Ichikawa, K. Toriyama, and T. Shimanouchi, unpublished.

110
Molecule: Acetic acid CH3COOH

Symmetry Cs Symmetry number d = 1

No. 174

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas)

a' Vl OH stretch 3583 B 3583 M

V2 CH3 d-stretch 3051 B 3051 VW

Vz CH3 s -stretch 2944 B 2944 VW

V\ C = 0 stretch 1788 B 1788 VS

Vz CH3 d-deform 1430 C 1430 sh SF (vu).

V6 CH3 s -deform 1382 B 1382 M

Vl OH bend 1264 B 1264 M

V8 C—0 stretch 1182 B 1182 S

V9 CH3 rock 989 B 989 M

V10 CC stretch 847 B 847 W

V 11 OCO deform 657 B 657 S

V 12 CCO deform 581 B 581 M

a" Vis CH3 d-stretch 2996 B 2996 VW

V11 CH3 d-deform 1430 C 1430 sh SF („5). Viz CH3 rock 1048 B 1048 W

VlZ C = 0 op-bend 642 B 642 S vn C-0 torsion 534 B 534 M

vis CH3 torsion 93 E CF [3].

References

[1] IR. W. Weltner, J. Amer. Chem. Soc. 77, 3941 (1955).

[2] IR. J. K. Wilmshurst, J. Chem. Phys. 25, 1171 (1956).

[3] IR. M. Haurie and A. Novak, J. Chim. Phys. 62, 137 (1965).

[4] IR. M. Ohara and T. Shimanouchi, unpublished.

Ill
Molecule: Acetic acid-di CH3COOD

Symmetry Cs Symmetry number d = 1 No. 175

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) a

V\ (JH 3 d-stretch 3039 B 3039 VW

V2 CH3 s-stretch 2952 B 2952 VW

VS OD stretch 2642 B 2642 M

Vi C = 0 stretch 1775 B 1775 VS

V5 CH3 d-deform 1440 C 1440 sh . . SF („ 14). V6 CH3 s -deform 1383 B 1383 S

V7 C-0 stretch 1270 B 1270 S

vs CH3 rock 990 D 990 sh

V9 OD bend 955 B 955 S

ViO CC stretch 840 B 840 W

V 11 OCO deform 609 B 609 M

V 12 CCO deform 543 B 543 M

a" Vl3 CH3 d-stretch 2997 D 2997 VW

Vli CH3 d-deform 1440 C 1440 sh .

.

SF

Vlb CH3 rock 1052 B 1052 W

VlG C = 0 ip -bend 603 B 603 M

Vl7 C-0 torsion 415 B 415 M

VIS CH3 torsion 93 E CF [3].

References

See No. 174.

112
Molecule: Dimethylether CH3OCH3 No. 176

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cmrx (Gas) (Liquid)

ai Vi CH3 d-stretch 2996 B 2996 S 2989 S

V2 CH3 s -stretch 2817 B 2817 S 2815 VS, p

vz CH3 d-deform 1464 D 1464 M

Vi CH3 s-deform 1452 D 1452 M 1452 S, dp

Vh CH3 rock 1244 B 1244 W

V6 CO s-stretch 928 B 928 S 922 S, p

Vl COC deform 418 C 418 M 428 M, p

«2 Vs CH3 d-stretch 2952 C ia 2952 S

Pg CH3 d-deform 1464 D ia SF (, 3). Vio CH3 rock 1150 C ia 1150 M, d

Vn Torsion 203 E ia CF [31. h V12 CH3 d-stretch 2996 B 2996 S 2989 S OV (vi). VIZ CH3 s-stretch 2817 B 2817 S 2815 VS, p ov m.

V14 CH3 d-deform 1464 D 1464 M OV (vs). V15 CH3 s-deform 1452 D 1452 M 1452 S, dp OV M.

PlQ CH3 rock 1227 C 1227 W

Vl7 CO a-stretch 1102 B 1102 VS 1104 M, dp

b 2 vis CH3 d-stretch 2925 B 2925 S

p 19 CH3 d-deform 1464 D 1464 M ov (,3).

V20 CH3 rock 1179 B 1179 VS 1170 sh

V21 Torsion 242 C 242 W

References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[2] R. R. C. Taylor and G. L. Vidale, J. Chem. Phys. 26, 122 (1957).

[3] IR.R. Y. Kanazawa and K. Nukada, Bull. Chem. Soc. Japan 35, 612 (1962).

[4] IR. W. G. Fateley and F. A. Miller, Spectrochim. Acta 18, 977 (1962).

[5] IR. J.-P. Perchard, M.-T. Forel, and M.-L. Josien, J. Chim. Phys. 61, 632 (1964).

[6] Th. T. Shimanouchi and M. Oka, unpublished.

113
Molecule : Dimethylether-ds CH3OCD3 No. 177

Symmetry Ca Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) a

vi CH3 d-stretch 2992 B 2992 S

V2 CH3 s-stretch 2819 B 2819 S

vz CD3 d-stretch 2244 B 2244 S

Vi CD3 s-stretch 2058 B 2058 S

Vh CH3 d-deform 1465 C 1465 M

V 6 CH3 s-deform 1453 C 1453 M

VI CH3 rock 1212 B 1212 M

Vg CO a-stretch 1156 C 1156 VS SF (vn).

V9 CD3 s-deform 1111 B 1111 S

V 10 CD3 d-deform 1061 C 1061 M SF (, 18). V 11 CD3 rock 947 C 947 W

V12 CO s-stretch 860 C 860 M

Viz COC deform 395 E CF [2]. a" Vli CH3 d-stretch 2932 B 2932 S vn CD3 d-stretch 2189 B 2189 S

viz CH3 d-deform 1462 D 1462 M

CH3 rock 1156 C 1156 VS SF (v8). Viz CD3 d-deform 1061 C 1061 M SF (,“

10). V19 CD3 rock 901 C 901 W

Torsion 227 E CF [2]. V21 Torsion 164 E CF [2].

References

[1] IR. J.-P. Perchard, M.-T. Forel, and M.-L. Josien, J. Chim. Phys. 61, 632 (1964).

[2] Th. T. Shimanouchi and M. Oka, unpublished.

114
Molecule: Allene CH2CCH2 No. 178

Symmetry D2 d Symmetry number d = 4

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Gas)

ai J/

CH2 s-stretch 3015 A 3015.0

V2 CH2 scis 1443 A 1442 .

vz CC stretch 1073 A 1072.6

Vi CH2 twist 865 C 865 865

(liquid)

b2 V5 CH2 s-stretch 3007 A 3006.7

V6 CC stretch 1957 C 1957 1960

(liquid)

V7 CH2 scis 1398 C 1398 1421

(liquid) e V8 CH2 a-stretch 3086 A 3085.5

V9 CH2 rock 999 A 999.1

V10 CH2 wag 841 A 840.8

V\1 CCC deform 355 A 355.3

References

[1] IR.R.

[2] IR.

[3] IR.R,

[4] IR.

[5] R.

[6] IR.

[7] IR.

[8] IR.

[9] IR.

[10] IR.

[11] R.

[12] IR.

[13] IR.

G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945). C. H. Miller and H. W. Thompson, Proc. Roy. Soc. (London), Ser. A,200, 1 (1949). R. C. Lord and P. Venkateswarlu, J. Chem. Phys. 20, 1237 (1952).

J. Overend and H. W. Thompson, J. Opt. Soc. Amer. 43, 1065 (1953). B. P. Stoicheff, Can. J. Phys. 33, 811 (1955). K. N. Rao and E. D. Palik, J. Chem. Phys. 23, 2112 (1955).

J. Overend and H. W. Thompson, Trans. Faraday Soc. 52, 1295 (1956).

K. N. Rao, A. H. Nielsen, and W. H. Fletcher, J. Chem. Phys. 26, 1572 (1957).

K. N. Rao and E. D. Palik, J. Mol. Spectrosc. 1, 24 (1957).

J. Overend and B. L. Crawford, J. Chem. Phys. 29, 1002 (1958).

S. Brodersen and E. H. Richardson, J. Mol. Spectrosc. 4, 439 (1960).

I. M. Mills, W. L. Smith, and J. L. Duncan, J. Mol. Spectrosc, 16, 349 (1965). A. G. Maki and R. A. Toth, J. Mol. Spectrosc. 17, 136 (1965).

115
Molecule: Methylacetylene CH3CCH No. 179

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas) (Liquid)

ai Vi CJti stretch 3334 C 3334 3305 M

V2 CH3 s-stretch 2918 E / 2941 M \2941 VS, p FR (

i>2 4“ 2 ^7 ) [2]. \2881 / V 3 G = C stretch 2142 A 2142.2 M 2142 VS, p

V\ CH3 s-deform 1382 D 1382 S, dp

Vh C-C stretch 931 C 930.7 W 930 S, p

(gas) e V& CH3 d-stretch 3008 A 3008.3 M 2971 M

Vi CH3 d-deform 1452 B 1452 M 1448 M

V8 CH3 rock 1053 A 1052.5 W 1035 VW

V9 CH bend 633 C 633 S 643 S, dp

V10 CCC bend 328 C 328 W 336 VS, dp

References

[1] R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[2] IR. D. R. J. Boyd and H. W. Thompson, Trans. Faraday Soc. 48, 493 (1952).

[3] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

Molecule: Methylacetylene-di CH3CCD No. 180

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cmr1 (Gas)

ai Vi CH3 s-stretch 2920 E (2941.0 M 1 FR (2 ,7 ) [1]. \2881.0 M } V2 CD stretch 2617 B 2616.8 S

vz C =C stretch 2060 C 2060.3 W

V\ CH3 s-deform 1378 E 1378 W OV (vi). Vb C-C stretch 886 E CF [1]. e Vz CH3 d-stretch 3009 B 3008.9 M

Vi CH3 deform 1454 B 1453.5 M

vs CH3 rock 1051 B 1051.0 W

VQ CD bend 498 B 497.5 S

V10 CCC bend 314 B 314 M

References

[1] IR. R. J. Grisenthwaite and H. W. Thompson, Trans. Faraday Soc. 50, 212 (1954).

[2] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

116
Molecule : Methyl-d3-acetylene CD3CCH No. 181

Symmetry C3v Symmetry number d = 3

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm-1 (Gas)

ai V\ CH stretch 3336 A 3335.8 S

Vi CD3 s -stretch 2110 E f 2121 . 0 M \ FR (

i>2 + 2 ^7 ) [ 2], \2077.0 M / VZ C = C stretch 2142 A 2142.0 M

Vi CD3 s -deform 1115 B 1115 M

C—C stretch 830 B 830 W OV (,8). e vo CD3 d-stretch 2235 A 2234.9 M

V7 CD3 d-deform 1048 A 1048.2 M

vs CD3 rock 835 A 835.4 W OY (v 5). V9 CH bend 633 B 633 S

VlO CCC bend 305 B 304.5 M

References

[1] IR. M. T. Christensen and H. W. Thompson, Trans. Faraday Soc. 52, 1439 (1956).

[2] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

Molecule : Methylacetylene-cU CD3CCD

Symmetry C3v Symmetry number d = 3

No. 182

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm~l (Gas) aL Vl CD stretch 2616 A 2616.3 VS

V2 CD3 s-stretch 2110 E (2121 M \ FR (V 2 ~b 2vi) [2]. \2077 M / vz C =C stretch 2008 A 2008.4 W

Vi CD3 s -deform 1110 A 1110.1 M

Vo C—C stretch 810 E CF [1]. e V6 CD3 d-stretch 2235 A 2234.8 M

Vl CD3 d-deform 1048 A 1048.2 M

vs CD3 rock 834 A 834.4 W

V9 CD bend 492 B 492 VS

VlO CCC bend 294 B 294 M

References

See No. 181.

117
Molecule: Malononitrile NCCH2CN No. 183

Symmetry C2v Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Commen ts

cm-1 cm~l (Liquid) (Liquid)

Vi CII 2 s -stretch 2935 C 2935 VS 2929 (5)

V2 CN s-strctch 2275 C 2275 M 2263 (7) SF (*).

Vs (J 1

1

2 scis 1395 C 1395 VS 1386 (4)

V 4 CC s-strctch 890 C 890 S 892 (5)

V[> CCC deform 582 C 582 M 574 (3b)

J/0 CGN bend 167 C 167 (10) a2 Vi Cl l 2 twist 1220 C ia, 1220 VW 1214 (3)

v$ CCN bend 367 C ia, 371 M 367 (10) SF (* lf). V9 CN a-stretch 2275 C 2275 M 2263 (7) SF („,).

VlO Cll 2 wag 1318 C 1318 W 1310 (2) vn CC a-stretch 982 C 982 S 975 (1) vn CCN bend 366 C 366 S 367 (10) SF (vs).

fc 2 vn Cl 1 2 a-stretch 2968 C 2968 VS 2960 (1)

V\\ C1

1

2 rock 933 C 933 M

vn CCN bend 337 C 337 S

References

[1] K.

[2] IR.Th.

[3] IR.R.Th.

K. W. F. Kohlrausch and G. Prinz Ypsilanti, Z. Phys. Chem. B29, 274 (1935). F. Halverson and R. J. Francel, J. Chem. Phys. 17, 694 (1949). T. Fujiyama and T. Shimanouchi, Speclrochim. Acla 20, 829 (1964).

Molecule: Malononitrile-d2 NCCD2CN No. 184

Symmetry C2v Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~1 cmr1 (Liquid) (D20 soln.)

Oi V\ CI) 2 s -stretch 2146 C 2146 S 2146 (4)

V2 CN s-stretch 2272 C 2272 M 2273 (8) SF (v9). Vs CD2 scis 1037 C 1037 S 1033 (3)

Va CC s-stretch 858 C 858 M 854 (5)

Vs CCC deform 577 C 577 M 581 (2)

Vs CCN bend 163 C 163 (4) u2 Vi CD2 twist 892 C ia, 892 VW 892 (1)

Vs CCN bend 356 C ia 356 (4) SF (vu).

b i Vs CIN a-stretch 2272 C 2272 M 2273 (8) SF („,). Via CD2 wag 1153 C / 1 165 M 1162 (0.5)1 FR (vn "h via).

\ll42 M 1130 (0.5); vn CC a-stretch 829 C 829 M 828 (1)

Vl2 CCN bend 356 C 356 S 356 (4) SF (vs). b2 Vl3 Cl) 2 a-stretch 2230 C 2230 S 2228 (2)

Vu CD2 rock 795 C 795 W

vn CCN bend 302 C 302 (1)

Reference

[1] IR.R.Th. T. Fujiyama and T. Shimanouchi, Spectrochim. Acta 20, 829 (1964).

118
Molecule Propenal CH2CHCHOa No. 185

Symmetry C8 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas)

a' Vl CH2 a-stretch 3103 C 3103 M

V2 CH(/3) stretch 3028 D 3028 M

(solid)

vz CH2 s-stretch 3000 D 3000 M

Vi CH(a) stretch 2800 C 2800 S

Vh CO stretch 1724 C 1724 YS

V6 C=C stretch 1625 C 1625 M

Vi CH2 scis 1420 C 1420 S

v& CH(«) ip-bend 1360 C 1360 M

V9 CH(j8) ip-bend 1275 C 1275 W

VlQ C-C stretch 1158 C 1158 S

Vll CH2 rock 912 C 912 S

V12 CCO deform 564 C 564 M

VlZ CCC bend 327 C 327 M

a" Vl4 CH(/3) op-bend 993 B 993 S

V15 CH(a) op-bend 980 E CF [1,2].

V16 CH2 wag 959 B 959 S

Vl7 CH2 twist 593 C 593 S

Vl8 CC torsion 157 C 157 M

a Numbering of atoms: CY H2C^HC“H0.

References

[1] IR. J. C. D. Brand and D. G. Williamson, Disc. Faraday Soc. 35, 184 (1963).

[2] IR. R. K. Harris, Spectrochim. Acta 20, 1129 (1964).
Molecule: Cyclopropane C3H6 No. 186

Symmetry D3h Symmetry number 6 = 6

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~x cm-1 (Gas) (Gas)

a\ Vi CH2 s-stretch 3038 C ia 3038 S, p

V2 CH2 scis 1479 D ia / 1504 W, p \FR (2vu).

\1453 W, p 1 V3 Ring stretch 1188 C ia 1188 S, p

ax' V4 CH2 twist 1126 D ia, ia. 1126 VW 1133 a2 Vb CH2 wag 1070 D ia, ia OC (?5 + Vxo). 1075

(solid) a2 "

V6 CH2 a-stretch 3103 C 3103 S ia

Vl CH2 rock 854 C 854 S ia

e' V8 CH2 s-stretch 3025 C 3025 VS 3020 VS, p

V9 CH2 scis 1438 C 1438 M 1442 M, dp

VlO CH2 wag 1029 C 1029 S 1023 VW

(liquid)

Vll Ring deform 866 C 866 VS 866 S, dp

e" Vl 2 CH2 a-stretch 3082 C ia 3082 S, dp

viz CH2 twist 1188 C ia 1188 M

V14 CH2 rock 739 C ia 739 W, dp

References

[1] IR.R.

[2] IR.R.

[3] IR.Th.

[4] R.

[5] IR.

[6] IR.

G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945), and

references cited there. A. W. Baker and R. C. Lord, J. Chem. Phys. 23, 1636 (1955). Hs. H. Giinthard, R. C. Lord, and T. K. McCubbin, Jr., J. Chem. Phys. 25, 768 (1956). P. M. Mathai, G. G. Shepherd, and H. L. Welsh, Can. J. Phys. 34, 1448 (1956). C. Brecher, E. Krikorian, J. Blanc, and R. S. Halford, J. Chem. Phys. 35, 1097 (1961).

J. L. Duncan and D. C. McKean, J. Mol. Spectrosc. 27, 117 (1968).

120
Molecule: Cyclopropane-d6 C3D6 No. 187

Symmetry D3h Symmetry number d = 6

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas) (Liquid)

ai V\ CD2 s-stretch 2236 C ia 2236 VS, p

V2 CD2 scis 1274 D ia 1274 S, p

v% Ring stretch 956 C ia 956 S, p

ai" VA CD2 twist 800 D ia, ia CF [2]. 800 V¥ _ / 0,2 Vi CD2 wag 870 D ia, ia CF [2], OC

875 (^5 + I'll). (solid)

02" V6 CD2 a-stretch 2336 C 2336 VS ia

Vi CD2 rock 614 C 614 W ia

e' V& CD2 s-stretch 2211 C 2211 VS 2204 W, dp

V9 CD2 scis 1072 C 1072 S 1068 W, dp

vio CD2 wag 885 C 885 M 884 M, dp

V11 Ring deform 717 C 717 VS 721 M, dp

e" V12 CD2 a-stretch 2329 C ia 2329 S, p

vu CD2 twist 940 E ia CF [2], OC

(2 ^ 13). via CD2 rock 528 C ia 528 W, dp

References

[1] IR.R. A. W. Baker and R. C. Lord, J. Chem. Phys. 23, 1636 (1955).

[2] IR.Th. Hs. H. Giinthard, R. C. Lord, and T. K. McCubbin, Jr., J. Chem. Phys. 25, 768 (1956).

[3] IR. J. L. Duncan and D. C. McKean, J. Mol. Spectrosc. 27, 117 (1968).

121
Molecule: Ethylcyanide CH3CH2CN No. 188

Symmetry C3 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cmr1 (Liquid) (Liquid)

a' Vi CH3 d-stretch 3001 C 3001 VS 2999 S OV (* 14). V2 CH2 s-stretch 2955 C 2955 VS 2949 VS, p

VZ CH3 s-stretch 2900 C 2900 S 2898 S, p

V\ CN stretch 2254 C 2254 VS 2251 VS, p

Vb CH3 d-deform 1465 C 1465 S 1466 VS, p SF (vu). V6 CH2 scis 1433 C 1433 S 1436 M, p

V7 CH3 s-deform 1387 C 1387 M 1374 VW, p

V8 CH2 wag 1319 C 1319 M 1322 W, p

Vg C-CN stretch 1077 C 1077 S 1078 M, p

vio CC stretch 1005 C 1005 M 1010 S, p

Vll CH3 rock 836 C 836 W 838 S, p

Vl2 CCC deform 545 C 545 M 548 M, p

viz CCN bend 226 C 226 M 226 M, p

a" Vu CH3 d-stretch 3001 C 3001 VS 2999 S OV 0vi). vib CH2 a-stretch 2849 C 2849 S 2850 M

vis CH3 d-deform 1465 C 1465 S 1466 VS, dp SF (, 6). vn CH2 twist 1256 C 1256 VW 1270 VW, dp

CH3 rock 1022 E CF [2]. vig CH2 rock 786 C 786 M 784 VW, dp

V20 CCN bend 378 C 378 M 378 M, dp

V21 Torsion 222 C MW [2].

References

[1] IR.R.

[2] MW.

[3] IR.R.Th.

N. E. Duncan and G. J. Janz, J. Chem. Phys. 23, 434 (1955). V. W. Laurie, J. Chem. Phys. 31, 1500 (1959). T. Fujiyama, Bull. Chem. Soc. Japan 44, 89 (1971).

122
Molecule : Acetone CH3COCH3 No. 189

Symmetry C2V Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas) (Liquid)

Ch Vl CH3 d-stretch 3019 C 3018.5 S 3005.5 S SF („ 13). V2 CH3 s-stretch 2937 D 2937 S 2922 VS, p SF („ 14). vz CO stretch 1731 C 1731 VS 1710.5 S, p

Vi CH3 d-deform 1435 C 1435 S 1430 S

Vb CH3 s -deform 1364 C 1363.5 VS 1356 W SF fa.).

CH3 rock 1066 C 1066 M, p

vi CC stretch 777 C 777 W 787 VS, p

Vs CCC deform 385 C 385 W 393 W, dp

02 j/g CH3 d-stretch 2963 E ia CF [41. Vio CH3 d-deform 1426 E ia CF [4]. V11 CH3 rock 877 E ia CF [4]. V12 Torsion 105 D ia CF [4] ; MW: 102 [1]. bx Viz CH3 d-stretch 3019 C 3018.5 S 3005.5 S, dp SF Vi).

Vu CH3 s-stretch 2937 D 2937 S 2922 VS SF („2). Vl 5 CH3 d-deform 1410 C 1410 S

V16 CH3 s -deform 1364 C 1363.5 VS SF („5). vn CC stretch 1216 C 1215.5 VS 1221 M, dp

vis CH3 rock 891 C 891 M 902.5 W, dp

V12 CO ip-bend 530 C 530 S 531 M, dp

b2 V20 CH3 d-stretch 2972 C 2972 S 2967 S

V21 CH3 d-deform 1454 C 1454 S

V22 CH3 rock 1091 C 1090.5 M

V2Z CO op -bend 484 C 484 W 493 W, dp

V2i Torsion 109 D 109 MW: 102. [1].

References

[1] MW.

[2] IR.

[3] IR.R.Th.

[4] IR.R.Th.

[5] IR.R.Th.

[6] R.

J. D. Swalen and C. C. Costain, J. Chem. Phys. 31, 1562 (1959).

W. G. Fateley and F. A. Miller, Spectrochim. Acta 18, 977 (1962). P. Cossee and J. H. Schachtschneider, J. Chem. Phys. 44, 97 (1966). G. Dellepiane and J. Overend, Spectrochim. Acta 22, 593 (1966).

M. Mikami, Ph.D. Thesis, (University of Tokyo, 1969). T. Fujiyama and T. Shimanouchi, Bull. Chem. Soc. Japan, in press.
Molecule: Acetone- a, a, a-cb CH3COCD3 No. 190

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm

~1 cm-1 (Gas) (Liquid)

a' Vl CH3 d-stretch 3018 C 3017 5 S 3004.5 S

V2 CH3 s -stretch 2922 C 2921.5 VS, p

Vz CD3 d-stretch 2265 C 2265 M 2256 S

Vi CD3 s -stretch 2115 E /2150 WW 2141.5 VS,

p

\FR (2„).

(2095 VW 2095.5 S, p / V5 CO stretch 1734 C 1734 VS 1706 S

vs CH3 d-deform 1430 C 1430 s 1427.5 M

V7 CH3 s -deform 1360 C 1360 vs 1361.5 VW

Vs CC stretch 1225 C 1224 5 VS 1227.5 W

V§ CD3 s -deform 1058 C 1057.5 W

Vio CH3 rock 1021 C 1021 s 1029.5 W

V\\ CD3 d-deform 1003 C 1003 M, p

Vl2 CD3 rock 781 C 781 w 780.5 VW

Viz CC stretch 740 C 735 w 740 VS,p

Via CO ip -bend 502 C 501 5 S

viz CCC deform 352 C 352 w 356.5 W

a" vis CH3 d-stretch 2968 C 2968 s 2965 S

vn CD3 d-stretch 2222 C 2222 M 2217.5 S

VlS CH3 d-deform 1447 C 1447 s

vis CH3 rock 1035 C 1035 s

V20 CD3 d-deform 999 c 999 s

V21 CD3 rock 764 D 764 M

(solid)

V22 CO op-bend 438 C 438 444 W

V03 CH3 torsion 106 E CF [2]. V2A CD3 torsion 78 E CF [2].

References

[1] IR.R.Th. G. Dellepiane and J. Overend, Spectrochim. Acta 22, 593 (1966).

[2] IR.R.Th. M. Mikami, Ph.D. Thesis, (University of Tokyo, 1969).

124
Molecule: Acetone-d6 CD3COCD3 No. 191

Symmetry C2v Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas) (Liquid)

ai Vi CD3 d-stretch 2264 C 2263 5 S SF (viz). V2 CD3 s -stretch 2123 C 2123 W 2108.5 VS,

p

sf (*;4). vz CO stretch 1732 C 1732 VS 1700.5 S

Vi CD3 s -deform 1080 C 1080 M 1088 M, p

Vo CD3 d-deform 1035 D 1035 M 1036 M

V6 CD3 rock 887 C 887 W 889 M, p

V7 CC stretch 689 C 689 W 695.5 VS,

p

V8 CCC deform 321 C 321 W 330 VW, dp

a2 Vq CD3 d-stretch 2219 E ia CF [31. CD3 d-deform 1021 E ia CF [3]. V\\ CD3 rock 669 E ia CF [31. Vl2 Torsion 75 E ia CF [31. 61 Viz CD3 d-stretch 2264 C 2263 5 S 2256.5 S SF (vi). Vli CD3 s -stretch 2123 C 2123 W SF (v 2). Vlo CC stretch 1242 C 1241 7 VS 1248.5 VW

Vl6 CD3 s -deform 1035 D 1035 M 1036 M

vn CD3 d-deform 1004 C 1004 M 1006 sh

viz CD3 rock 724 D 724 W

(solid)

VlZ CO ip -bend 475 C 475 S 478 W, dp

6 2 vw CD3 d-stretch 2227 C 2226. 5 S 2222 S

V21 CD3 d-deform 1050 C 1050 S

V22 CD3 rock 960 C 960 M

V2Z CO op-bend 405 C 405 W 410 VW, dp

Torsion 79 E CF [3].

References

[1] IR.R.Th.

[2] IR.R.Th.

[3] IR.R.Th.

P. Cossee and J. H. Schachtschneider, J. Chem. Phys. 44, 97 (1966). G. Dellepiane and J. Overend, Spectrochim. Acta 22, 593 (1966).

M. Mikami, Ph.D. Thesis (University of Tokyo, 1969).

125
Molecule : Propane CH3CH2CH3 No. 192

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas) (Liquid)

Oi vi CH3 d-stretch 2977 C 2977

V2 CH3 s-stretch 2962 D 2962

vz CH2 s-stretch 2887 C 2887

V\ CH3 d-deform 1476 C 1476

Vb CH2 scis 1462 G 1462

V6 CH3 s-deform 1392 C 1392

Vl CH3 rock 1158 C 1158 1152 W

vs CG stretch 869 C 869 867 S

V9 CCG deform 369 C 369 375 W

a2 V10 CH3 d-stretch 2967 C ia 2967 M

Vll CH3 d-deform 1451 C ia 1451 S

V 12 CH2 twist 1278 C ia 1278 W

V\z CH3 rock 940 D ia 940 VW

J/14 Torsion a216 G ia MW [ 10, 11]. 61 Vib CH3 d-stretch 2968 C 2968

Vis CH3 s-stretch 2887 C 2887 OY (, 3). vn CH3 d-deform 1464 C 1464

Vis CH3 s-deform 1378 C 1378

V 19 CH2 wag 1338 C 1338 1338 M

V20 CG stretch 1054 C 1054 1054 M

V21 CH3 rock 922 C 922

b 2 V22 CH3 d-stretch 2973 C 2973

V2Z CH2 a-stretch 2968 C 2968

V2\ CH3 d-deform 1472 C 1472

V2b CH3 rock 1192 C 1192

V26 CH2 rock 748 C 748

V21 Torsion a268 C MW [10,11].

a These values are in agreement with the results of neutron -inelastic scattering experiment (D. M. Grant, R. J. Pugmire,

and R. C. Livingston, J. Chem. Phys. 52, 4424 (1970)).

References

[1] IR. D. M. Gates, J. Chem. Phys. 17, 393 (1949).

[2] IR. H. L. McMurry, V. Thornton, and F. E. Condon, J. Chem. Phys. 17, 918 (1949).

[3] IR. H. L. McMurry and V. Thornton, J. Chem. Phys. 19, 1014 (1951).

[4] IR. J. J. Comeford and J. H. Gould, J. Mol. Spectrosc. 5, 474 (1960).

[5] Th. H. Takahashi, Nippon Kagaku Zasshi 82, 1304 (1961).

[6] IR. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 19, 85 (1963).

[7] Th. J. H. Schachtschneider and R. G. Snyder, Spectrochim. Acta 19, 117 (1963).

[8] IR. J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta 21, 543 (1965).

[9] Th. J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).

[10] MW. E. Hirota, C. Matsumura, and Y. Morino, Bull. Chem. Soc. Japan 40, 1124 (1967).

[11] MW. J. R. Hoyland, J. Chem. Phys. 49, 1908 (1968).

126
Molecules Propane-2,2-3.2 CH3CD2CH3 No. 193

Symmetry C2v- Symmetry number 6 — 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas)

ai Vi CH3 d-stretch 2974 C 2974

V2 CH3 s-stretch 2883 C 2883

Vi CD2 s-stretch 2141 C 2141

V4 CH3 d-deform 1459 C 1459

V5 CH3 s-deform 1392 C 1392

V6 CH3 rock 1207 D 1207

Vi CD2 scis 1064 C 1064

V8 CC stretch 843 C 843

Vg CCC deform 362 E CF [5]. a2 VlO CH3 d-stretch 2956 E ia OC (vio "T j’is) [41

V\\ CH3 d-deform 1453 E ia CF [5]. Pl 2 CH3 rock 1083 E ia OC (vi 2 + vis) [41. Vl3 CD2 twist 777 E ia CF [5]. Vl4 Torsion a208 E ia OC (vis — V 14) [41. bi V15 CH3 d-stretch 2974 C 2974 SF (Vl). Vl6 CH3 s-stretch 2883 C 2883 SF (vl).

V17 CH3 d-deform 1461 C 1461

Vl8 CH3 s

deform 1374 C 1374

V19 CC stretch 1203 C 1203

V20 CH3 rock 964 C 964

V21 CD2 wag 829 C 829

b2 V22 CH3 d-stretch 2963 C 2963

V23 CD2 a-stretch 2182 C 2182

V24 CH3 d-deform 1476 C 1476

V25 CH3 rock ! . 1146 C 1146

V26 CD2 rock 622 C 622

V21 Torsion a217 E CF [4].

a Assigning frequencies higher than these hy 10-20 percent may be more reasonable in view of the results for CH3 CH2 CH3 . References

[1] IR. H. L. McMurry and Y. Thornton, J. Chem. Phys. 18, 1515 (1950).

[2] IR. H. L. McMurry and Y. Thornton, J. Chem. Phys. 19, 1014 (1951).

[3] Th. H. Takahashi, Nippon Kagaku Zasshi 82, 1304 (1961).

[4] IR. J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta 21, 543 (1965).

[5] Th. T. Shimanouchi and T. Ueda, unpublished.

[ 6] Th. J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).

127
Molecule: Propane-1,l,l-d3 CH3CH2CD3 No. 194

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr

1

cmr1 (Gas)

a' V\ CH3 d-stretch 2966 C 2966

V2 CH3 s-stretch 2934 D 2934

Vi CH2 s-stretch 2882 C 2882

V 4 CD3 d-stretch 2225 C 2225

V5 CD3 s-stretch 2075 C 2075

V6 CH2 scis 1461 D 1461

V7 CH3 d-deform 1460 D 1460

V8 CH3 s-deform 1383 C 1383

V9 CH2 wag 1332 C 1332

vio CC stretch 1132 C 1132

Vll CH3 rock 1101 C 1101

V12 CD3 d-deform 1062 C 1062

V13 CD3 s-deform 999 D 999

V14 CC stretch 846 C 846

V15 CD3 rock 750 C 750

Vl6 CCC deform 339 E CF [21. a" vn CH3 d-stretch 2966 C 2966 SF (vi).

vis CD2 a-stretch 2935 C 2935

V 19 CD3 d-stretch 2214 C 2214

CH3 d-deform 1461 D 1461 SF M.

V21 CH2 twist 1285 D 1285

V 22 CH3 rock 1129 C 1129

V2Z CD3 d-deform 1063 C 1063

V24 CH2 rock 831 C 831

V2& CD3 rock 660 C 660

CH3 torsion a216 E CF [2]. V27 CD3 torsion a 161 E CF [2].

a Assigning frequencies higher than these by 10-20 percent may be more reasonable in view of the results for CH3 CH2 CH3 . References

[1] IR. J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta. 21, 543 (1965).

[2] Th. T. Shimanouchi and T. Ueda, unpublished.

[3] Th. J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).

128
Molecule: Propane-1,1,1, 3,3, 3-d6 CD3CH2CD3 No. 195

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas) a1 Vi CH2 s-stretch 2883 C 2883

V2 CD 3 d-stretch 2225 C 2225 SF (V2z).

J/3 CD3 s-stretch 2091 C 2091 SF („ 16). Vi CH2 scis 1467 C 1467

J/5 CD3 s-deform 1098 E CF [41. VQ CD3 d-deform 1066 C 1066 SF (Vi).

vi CD3 rock 962 E 962

V8 CC stretch 711 D 711

V9 CCC deform 315 E CF [41.

d’l Vio CD3 d-stretch 2222 E ia CF [4]. Vi\ CH2 twist 1257 E ia CF [4]. CD3 d-deform 1052 E ia CF [4]. CD3 rock 700 E ia CF [4]. VU Torsion a 142 E ia

V21 - 2vu) [3]. bi Vis CD3 d-stretch 2227 C 2227

V\§ CD3 s-stretch 2091 C 2091 SF („,).

J>17 CH2 wag 1331 C 1331

P18 CC stretch 1131 C 1131

CD3 d-deform 1066 C 1066 SF („6). V20 CD3 s-deform 920 E 920

V21 CD3 rock 725 C 725

b2 V22 CH2 a-stretch 2929 C 2929

V2Z CD3 d-stretch 2225 C 2225 SF M.

V2i CD3 d-deform 1087 C 1087

V25 CH2 rock 1066 D 1066

V 2 6 CD3 rock 640 C 640

V27 Torsion a 173 E

— piO [3].

a Assigning frequencies higher than these by 10-20 percent may be more reasonable in view of the results for CH3CH2CH3.

References

[1] IR. H. L. McMurry and V. Thornton, J. Chem. Phys. 19, 1014 (1951).

[2] Th. H. Takahashi, Nippon Kagaku Zasshi 82, 1304 (1961).

[3] IR. J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta 21, 543 (1965).

[4] Th. T. Shimanouchi and T. Ueda, unpublished.

[5] Th. J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).

129
Molecule: Propane-d8 CD3CD2CD3 No. 196

Symmetry C2v Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr

1

cm-1 (Gas)

ai v\ CD3 d-stretch 2225 C 2225

Vi CD3 s -stretch 2122 C 2122

V3 CD2 s -stretch 2081 C 2081

Vi CD3 s-deform 1086 D 1086

V5 CD2 scis 1064 D 1064

v§ CD3 d-deform 1064 D 1064 SF (, 5). V7 CD3 rock 959 C 959

vs CC stretch 712 C 712

Pg CCC deform 332 E CF [31. a2 Vio CD3 d-stretch 2221 E ia CF [41. V 11 CD3 d-deform 1064 E ia CF [41. V\2 CD2 twist 945 E ia CF [41. CD3 rock 659 E ia CF [4k

V li Torsion a 143 E ia Vn + vu) [3]. 61 V15 CD3 d-stretch 2224 C 2224

VlG CD3 s-stretch 2081 C 2081 SF (,3). Vl7 CC stretch 1203 C 1203

VlS CD3 d-deform 1086 D 1086 SF M.

V19 CD3 s-deform 1068 D 1068

ViO CD2 wag 862 D 862

V21 CD3 rock 688 C 688

62 CD3 d-stretch 2224 C 2224 SF („ 18). V2Z CD2 a -stretch 2149 D 2149

V24 CD3 d-deform 1064 D 1064 SF (v5, ve). V25 CD3 rock 949 D 949

V26 CD2 rock 544 D 544

V27 Torsion a 172 E — vn) [3.]

a Assigning frequencies higher than 10-20 percent may be more reasonable in view of the results for CH3CH2CH3.

References

[1] IR. H. L. McMurry and V. Thornton, J. Chem. Phys. 19, 1014 (1951).

[2] Th. H. Takahashi, Nippon Kagaku Zasshi 82, 1304 (1961).

[3] IR. J. N. Gayles, Jr. and W. T. King, Spectrochim. Acta 21, 543 (1965).

[4] Th. T. Shimanouchi and T. Ueda, unpublished.

[5] Th. J. N. Gayles, Jr., W. T. King, and J. H. Schachtschneider, Spectrochim. Acta 23A, 703 (1967).

130
Molecule: Methyl acetate CH3COOCH3 No. 197

Symmetry C3 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~x cm-1 (Gas) (Liquid)

a' V\ Cli 3 (0) d-stretch 3035 D 3035 M 3028 (3b)

V2 CH3 (C) d-stretch 3031 E SF (v 2 of

CH3COOCD3). V3 CH3 (0) s-stretch 2966 D 2966 S 2954 (3) p

VA CH3 (C) s-stretch 2964 E 2942 (7b) p SE (

1/4 of

CH3COOCD3 ). V5 C = 0 stretch 1771 C 1771 VS 1738 (3b) p

V6 CH3 (0) d-deform 1460 E 1460 W, sh OV ( V2o). (CCE soln.)

V7 CH3 (0) s-deform 1440 D 1440 M

V8 CH3 (C) d-deform 1430 E SF (v* of

CH3COOCD3 ). Vg CH3 (C) s-deform 1375 D 1375 S 1372 (0.5) p

VlO C-0 stretch 1248 C 1248 VS 1254 (0)

Vll CH3 (0) rock 1159 E 1159 VW

(liquid)

Vl2 O-CH3 stretch 1060 C 1060 S 1044 (2b)

Vl3 CH3 (C) rock 980 C 980 W 980 (lb) p

VIA CC stretch 844 C 844 M 844 (8) p

Vl3 C = 0 ip -bend 639 C 639 M 640 (7) p

vie CCO deform 429 C 429 M 433 (3) p

vn COC deform 303 D 303 M 303 (lb) p

a"

Vl8 CH3 (0) d-stretch 3005 D 3005 M 3002 (3b)

Vl9 CH3 (C) d-stretch 2994 D 2994 W

V20 CH3 (0) d-deform 1460 E 1460 W, sh 1449 (4b) dp OV (n).

(CC14 soln.)

V21 CH3 (C) d-deform 1430 E 1430 W

V22 CH3 (0) rock 1187 D 1187 W 1187 (0.5b)

V23 CH3 (C) rock 1036 E 1036 W

(solid)

V2A C = 0 op-bend 607 D 607 M 610 ( 0) dp

V25 C-0 torsion 187 D 187 W

V26 C-C torsion 136 E 136 VW

(liquid)

V27 O-CH3 torsion 110 E 110 VW

(liquid)

References

[1] R. K. W. F. Kohlrausch, Ramanspektren, p. 263 (Edwards Bros., Inc., Ann Arbor, 1945).

[2] IR. B. Nolin and R. N. Jones, Can. J. Chem. 34, 1382 (1956).

[3] IR.R. J. K. Wilmshurst, J. Mol. Spectrosc. 1, 201 (1957).

[4] IR.Th. S. Ichikawa, Y. Udagawa, and T. Shimanouchi, unpublished.

131
Molecule: Methyl acetate-d3 CD3COOCH3

Symmetry C3 Symmetry number d = 1 No. 198

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas) a

f Vi CH3 d-stretch 3032 D 3032 M

V2 CD3 d-stretch 2275 E 2275 W

V3 CH3 s-stretch 2967 D 2967 S

V\ CD3 s-stretch 2087 E 2087 W

V5 C = 0 stretch 1768 C 1768 VS

V6 CH3 d-deform 1455 E 1455 W, sh OY (V20). (CCI4 soln.)

V7 CH3 s -deform 1439 D 1439 M

v% CD3 d-deform 1007 D 1007 M

V9 CD3 s -deform 1086 C 1086 S

VlO C-0 stretch 1268 C 1268 VS

vu CH3 rock 1160 D 1160 W

V\2 O-CH3 stretch 1049 D 1049 W

V\3 CD3 rock 780 C 780 M

VU CC stretch 860 C 860 M

V15 C = 0 ip -bend 599 C 599 M

Vl6 CCO deform 390 C 390 M

Vl7 COC deform 298 D 298 M

a" Vl8 CH3 d-stretch 3004 D 3004 M

Vl9 CD3 d-stretch 2253 D 2253 W

V20 CH3 d-deform 1455 E 1455 W, sh OY (v6). (CC14 soln.)

V21 CD3 d-deform 1033 D 1033 W

V22 CH3 rock 1181 E 1181 W

V2Z CD3 rock 918 C 918 M

V2A C = 0 op-bend 525 D 525 M

V25 C-0 torsion 178 D 178 M

^26 C—C torsion 98 E CF [21. V 27 O-CH3 torsion 110 E CF [2].

References

[1] IR. B. Nolin and R. N. Jones, Can. J. Chem. 34, 1382 (1956).

[2] IR.Th. S. Ichikawa, Y. Udagawa, and T. Shimanouchi, unpublished.

132
Molecule : Methyl-d3 -acetate CH3COOCD3 No. 199

Symmetry Cs Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas)

a' v\ CD3 d-stretch 2288 D 2288 M

V2 CH3 d-stretch 3031 D 3031 W

vz CD3 s-stretch 2104 D 2104 M

V4 CH3 s-stretch 2964 D 2964 W

Vh C = 0 stretch 1769 C 1769 VS

Vq CD3 d-deform 1050 E 1050 W OV (V20).

Vi CD3 s -deform 1106 C 1106 S

vs CH3 d-deform 1430 E 1430 W OV (V2l). (CCCsoln.)

V9 CH3 s- deform 1375 D 1375 S

VlO C-0 stretch 1268 C 1268 VS

Vu CD3 rock 985 D 985 W

Vl2 O-CD3 stretch 1043 D 1043 M

viz CH3 rock 947 C 947 M

VU CC stretch 781 C 781 M

V15 C = 0 ip-bend 619 C 619 M

V16 CCO deform 420 C 420 M

V17 COC deform 270 D 270 M

a

"

vis CD3 d-stretch 2263 D 2263 M

V19 CH3 d-stretch 2994 D 2994 W

V20 CD3 d-deform 1050 D 1050 W OV (r6). V21 CH3 d-deform 1430 E 1430 W OV (vs). (CCI4 soln.)

V22 CD3 rock 908 E 908 VW

V2Z CD3 rock 1015 E 1015 W, sh

V21 C = 0 op-bend 600 D 600 W, sh

V25 C-0 torsion 165 D 165 M

C—C torsion 136 E CF [21. V27 O-CD3 torsion 81 E CF [2].

References

See No. 198.

133
Molecule: Methyl acetate-d6 CD3COOCD3 No. 200

Symmetry C3 Symmetry number d = 1

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas)

a' Vi CD3 (0) d-stretch 2285 D 2285 M

V 2 CD3 (C) d-stretch 2275 E SF (v2 of

CD3 COOCH3). vz CD3 (0) s-stretch 2099 D 2099 M

Vi CD3 (C) s-stretch 2087 E SF (vi of

CD3 COOCH3). vz C = 0 stretch 1767 C 1767 VS

Vz CD3 (0) d-deform 1059 E 1059 W OY (.20). V7 CD3 (0) s-deform 1106 C 1106 S

Vz CD3 (C) d-deform 1003 E 1003 W

Vg CD3 (C) s-deform 1086 E SF (vq of

CD3 COOCH3). Vio C-0 stretch 1282 C 1282 VS

Vll CD3 (0) rock 975 D 975 M

V 12 O-CH3 stretch 1045 E 1045 W

Viz CD3 (C) rock 828 E 828 W

vu CC stretch 747 C 747 M

VlZ C = 0 ip-bend 585 C 585 M

Viz CCO deform 334 C 334 M

vn COC deform 266 D 266 M

a" VIZ CD3 (0) d-stretch 2264 D 2264 M

viz CD3 (C) d-stretch 2253 E SF (

1/19 of

CD3 COOCH3). CD3 (0) d-deform 1059 D 1059 W OY (v 6 ). V 21 CD3 (C) d-deform 1038 E 1038 W

V22 CD3 (0) rock 908 E SF (V22 of

CH3 COOCD3). V2Z CD3 (C) rock 925 D 925 M

V2i C = 0 op-bend 522 D 522 M

V2Z C-0 torsion 160 D 160 W

C—C torsion 100 E CF [21. V27 O-CH3 torsion 80 E CF [2].

References

See No. 198.

134
Molecule: Butadiyne HCCCCH No. 201

Symmetry Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cmr1 (Gas) (Gas)

<7g+ vi CH stretch 3293 D ia 3293 VW

(liquid)

V2 C = C stretch 2184 C ia 2184 VS

V3 C-C stretch 874 C ia 874 W

Vu+ Vi CH stretch 3329 C 3329 VS ia

VS C = C stretch 2020 C 2020 M ia

TTg V6 CH bend 627 C ia 627 M

V7 CCC bend 482 C ia 482 S

7T u V8 CH bend 630 B 630 VS ia

V9 CCC bend 231 E ia 231 VW

(liquid)

Reference

[1] IR.R. A. V. Jones, Proc. Roy. Soc. (London), Ser. A, 211, 285 (1952).
Molecule: Furan C4H4O No. 202

Symmetry C2V Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm

~1 cm

~1 (Gas) (Liquid)

ai Vl CH stretch 3154 D 3154 VS, p

V2 CH stretch 3140 D 3140 sh

vz ip-Ring II 1491 C 1491 VS 1483 VS, p

Vl ip-Ring III 1384 C 1384 M 1380 S, p

Vh ip-Ring IV 1140 D 1140 sh 1137 VS, p

(liquid)

v& CH ip-bend 1066 C 1066 S 1061 M, p

Vl CH ip-bend 995 C 995 VS 986 M, p

V8 ip-Ring VII 871 C 871 S

02 V9 CH op-bend 863 C ia

Vl7, Vg + V19,

V9 + V 2 ). VlO CH op-bend 728 D ia 728 W, dp

Vll op-Ring I 613 D ia 613 VW, dp

61 Vl2 CH stretch 3161 C 3161 M

Viz CH stretch 3129 C 3129 M 3121 S, dp

VU ip-Ring I 1556 C 1556 W

vn CH ip-bend 1267 C 1267 VW 1270 VW, dp

vu CH ip-bend 1180 C 1180 VS 1171 W, dp

Vll ip-Ring V 1040 D 1040 sh 1034 M, dp

(liquid)

V 18 ip-Ring VI 873 D 873 W, dp

62 Vl9 CH op-bend 838 C 838 VW 839 W, dp

V20 CH op-bend 745 C 745 VS

V21 op-Ring II 603 C 603 S 601 W, dp

References

[1] R. A. W. Reitz, Z. Phys. Chem. B38, 381 (1938).

[2] IR. H. W. Thompson and R. B. Temple, Trans. Faraday Soc. 41, 27 (1945).

[3] IR.R. G. B. Guthrie, D. W. Scott, W. N. Hubbard, C. Katz, J. P. McCullough, M. E. Gross, K. D. Williamson, and

G. Waddington, J. Amer. Chem. Soc. 74, 4662 (1952).

[4] IR. B. Bak, S. Brodersen, and L. Hansen, Acta Chem. Scand. 9, 749 (1955).

[5] IR.R. M. Rico, M. Barrachina, and J. M. Orza, J. Mol. Spectrosc. 24, 133 (1967).

136
Molecule : Thiophene

Symmetry C2V C4H4S

Symmetry number 6 = 2

No. 203

Syxn.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cmr

1

(Gas) (Liquid)

ai V\ CH stretch 3126 C 3126 M 3107 (10) p

V 2 CH stretch 3098 C 3098 S 3084 (5sh)

VZ ip-Ring II 1409 C 1409 S 1407 (7) p

V4 ip-Ring III 1360 C 1360 VW 1358 (5) p

Vh CH ip-bend 1083 C 1083 S 1081 (5) p

V6 CH ip-bend 1036 C 1036 S 1035

1/7 ip-Ring IV 839 C 839 YS 832 (5) p

V8 ip-Ring VII 608 C 608 W 606 (2) p

0, 2 V9 CH op-bend 903 D ia, 900 V W 903 (0) dp

(solid)

V10 CH op-bend 688 D ia 688 ( 0) dp

Vll op-Ring I 567 D ia, 565 VW 567 (0) dp

(liquid)

61 V12 CH stretch a3125 E

VIZ CH stretch 3086 C 3086 S 3076 (sh) vu ip-Ring I 1504 D 1504 VW 1502 (0) dp

(liquid)

V15 CH ip-bend 1256 C 1256 S 1257 (0)

VlQ CH ip-bend a 1085 E OY (, 5 ). vn ip-Ring Y 872 C 872 M 869 (4) dp

vis ip-Ring VI 751 D 763 YW 751 (1) dp

b2 Vl9 CH op-bend 867 E OC (vg + V 19 , 2 ^ 19). V20 CH op -bend 712 C 712 YS

V21 op-Ring II 452 C 452 W 453 (0) dp

a These frequencies were estimated from isotopic rule [3]. References

[1] IR. H. W. Thompson and R. B. Temple, Trans. Faraday Soc. 41, 27 (1945).

[2] R. K. W. Kohlrausch and H. Schreiner, Acta Phys. Austriaca 1, 373 (1948).

[3] IR.R. M. Rico, J. M. Orza, and J. Morcillo, Spectrochim. Acta 21, 689 (1965).

[4] IR.R. Y. T. Aleksanyan, Ya. M. Kimelfeld, N. N. Magdesieva, and Yu. K. Yurev, Opt. Spectrosc. 22, 116 (1967).

137
Molecule: Thiopliene-cU C4D4S

Symmetry C2v Symmetry number 6 = 2

No. 204

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Liquid)

Ol vi CD stretch 2343 C 2343 M 2326 (6)

V2 CD stretch 2290 C 2290 M

V3 ip-Ring II 1376 C 1376 S 1372 (10) p

Vi ip-Ring III 1248 C 1248 W 1240 (5)

Vh CD ip-bend 896 C 896 M 891 (10) p

ve CD ip-bend 785 C 785 M 780 (3) dp

v-i ip-Ring IV 731 C 731 VS 723 (3)

vs ip-Ring VII 585 D 585 VW 582 (2) p

Gf 2 vs CD op-bend 752 E ia, 756 752 (3) dp SF (vu).

(solid)

Vis CD op-bend 532 D ia 532 (2) dp

vu op-Ring I 488 D ia 488

bi V12 CD stretch a2340 E

V13 CD stretch 2305 C 2305 M 2286 (4) dp

Vu ip-Ring I 1459 C 1459 M

Vu CD ip-bend 1034 C 1034 S

Vie CD ip-bend 846 C 846 S 847 (2)

Vu ip-Ring V 752 D 756 752 (3) dp

(solid)

Vis ip-Ring VI 712 C 712 W

b2 Vis CD op-bend 684 C 684 VW 682 (1)

V 20 CD op-bend 531 C 531 VS

V21 op-Ring II 414 C 414 VW 411

a This frequency was estimated from isotopic rule [2], References

[1] R. K. W. Kohlrausch and H. Schreiner, Acta Phys. Austriaca 1, 373 (1948).

[2] IR.R. M. Rico, J. M. Orza, and J. Morcillo, Spectrochim. Acta 21, 689 (1965).

[3] IR.R. V. T. Aleksanyan, Ya. M. Kimelfeld, N. N. Magdesieva, and Yu. K. Yurev, Opt. Spectrosc. 22, 116 (1967).

138
Molecule: 1,3-Butadiene CH2CHCHCH2 No. 205

Symmetry C2h Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas) (Solid) a g V\ CH2 a-stretch 3087 D ia 3087 M

V2 CH stretch 3003 D ia 3003 M

vz CH2 s-stretch 2992 D ia 2992 S

Vi C = C stretch 1630 D ia 1630 YS

Vh CH2 scis 1438 D ia 1438 S

V6 CH bend 1280 D ia 1280 S

V7 C-C stretch 1196 D ia 1196 S

V8 CH2 rock 894 D ia 894 W

V9 CCC deform 512 D ia 512 S

du VlO CH bend 1013 B 1013.4 VS ia

Vu CH2 wag 908 B 907.8 VS ia

V12 CH2 twist 522 B 522.2 M ia

V13 C-C torsion 162 B 162.3 VW ia

b g VU CH bend 976 D ia 976 W

V15 CH2 wag 912 D ia 912 S

V16 CH2 twist 770 D ia 770 VW

b \i V17 CH2 a-stretch 3101 B 3100.6 S ia

Vl8 CH stretch 3055 B 3054.9 S ia

V19 CH2 s-stretch 2984 B 2984.3 S ia

V20 C = C stretch 1596 B 1596.0 S ia

V21 CH2 scis 1381 B 1380.7 W ia

V22 CH bend 1294 B 1294.3 W ia

V23 CH2 rock 990 B 989.7 M ia

V2i CCC deform 301 B 300.6 VW ia

References

[l] R. C.

[2] Th. L.

[3] IR. R.

[4] IR.R.Th. K.

M. Richards and J. R. Nielsen, J. Opt. Soc. Amer. 40, 438 (1950).

M. Sverdlov and N. Y. Tarasova, Opt. Spectrosc. 9, 159 (1960). K. Harris, Spectrochim. Acta 20, 1129 (1964).

Abe, Ph.D. Thesis (University of Tokyo, 1970).

139
Molecules 1,3-Butadiene-l-di (trans) CH2CHCHCHD

Symmetry Cs Symmetry number d = 1

No. 206

Syxn.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm-1 (Gas) (Solid)

a' V\ CH2 a-stretch 3100 C 3100.4 S 3090 M

v 2 CH stretch 3075 D 3075 W

Vz CH stretch 3048 C 3047.9 S

V 4 CH stretch 3021 C 3020.5 S

Vz CH2 s-stretch 3003 D 3003 M

V 6 CD stretch 2286 C 2285.9 M 2276 M

V7 C = C stretch 1631 D 1631 VS

V8 C = C stretch 1580 B 1579.7 S 1572 M

V9 CH2 scis 1409 D 1409 VW

VlO CH ip-bend 1304 E CF [1]. Vll CH ip-bend 1288 D 1288 S

V 12 CH ip-bend 1270 C 1270 M 1272 VW

V13 C-C stretch 1183 D 1185 W 1183 S

V14 CH2 rock 964 D 964 W

(solid)

Vl5 CD ip-bend 793 D 793 W

Vl6 CCC deform 511 D 511 M

V17 CCC deform 288 C 288 VW

a

V18 CH op-bend 1008 B 1008.0 VS

V19 CH op-bend 960 B 959.9 S

V20 CH2 wag 909 B 908.6 VS 921 M

V21 CH op-bend 849 B 849.2 S 862 M

V22 CD op-bend 674 C 673.9 VW

V23 CH2 twist 464 C 464.0 W

V24 C-C torsion 161 E CF [1].

Reference

[1] IR.R.Th. K. Abe, Ph.D. Thesis (University of Tokyo, 1970).

140
Molecule: l,3-Butadiene-l,l,2-d3 CH2CHCDCD2 Symmetry Cs Symmetry number d = 1

No. 207

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas)

a' Vi CH2 a-stretch 3099 C 3099.1 S

V2 CH stretch 3016 C 3016.4 S

vz CH2 s -stretch 2995 C 2995.4 S

Vi CD2 a-stretch 2342 C 2341.9 S

Vh CD stretch 2268 C 2267.9 S

Vz CD2 s-stretch 2217 C 2217.1 S

Vi C = C stretch 1630 C 1630.4 M

Vz C = C stretch 1549 B 1548.5 S

V9 CH2 scis 1425 C 1425 M

V10 CH ip-bend 1298 C 1298 W

Vn C-C stretch 1185 C 1185 W

V12 CD2 scis 1080 C 1080 W

VIZ CD ip-bend 992 D 991.8 W

(solid)

Vli CH2 rock 880 D 879.9 M

(sohd)

Vis CD2 rock 757 E CF [11. Vl6 CCC deform 476 E CF [1]. vn CCC deform 280 D 280 W

a" viz CH op-bend 991 B 990.6 YS

Viz CH2 wag 909 B 909.2 YS

V20 CD op-bend 791 B 791.3 W

V21 CD2 wag 715 E / 734.0 S \ FR (vn + V2z)>

1 710.1 YS ) V22 CH2 twist 674 B 673.8 S

V2Z CD2 twist 439 C 439.0 M

V?i C—C torsion 153 E CF [1].

Reference

[1] IR.Th. K. Abe, Ph.D. Thesis (University of Tokyo, 1970).

141
Molecule: l,3-Butadiene-l,l,4,4-d4 CD2CHCHCD2 Symmetry C2h Symmetry number 6 = 2

No. 208

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Solid)

Cl Q vi CH stretch 3010 D ia 3010 M

V2 CD2 a-stretch 2315 D ia 2315 S

vz CD2 s-stretch 2212 D ia 2212 S

V\ C = C stretch 1610 D ia 1610 VS

vz CH ip-bend 1296 D ia 1296 S

V6 C-C stretch 1170 D ia 1170 S

V7 CD2 scis 1040 D ia 1040 S

V8 CD2 rock 740 D ia 740 W

V9 CCC deform 457 D ia 457 S

au V10 CH op-bend 955 B 955.1 S ia vu CD2 wag 728 B 728.0 VS ia

V12 CD2 twist 397 C 397 W ia

^13 C—C torsion 149 E ia CF [1]. b 0 vu CH op-bend 948 D ia 948 M

Viz CD2 wag 728 D ia 728 S

Viz CD2 twist 610 D ia 610 VW

bu vn CH stretch 3041 C 3040.8 S ia

viz CD2 a-stretch 2350 D 2350 S ia

Viz CD2 s-stretch 2228 C 2228 S ia

V20 C = C stretch 1535 B 1535.0 S ia

V21 CH ip-bend 1335 C 1335.2 M ia

V22 CD2 scis 1031 C 1031.3 S ia

V2Z CD2 rock 817 C 816.5 M ia

V2i CCC deform 258 C 258 W ia

Reference

[1] IR.R.Th. K. Abe, Ph.D. Thesis (University of Tokyo, 1970).

142
Molecule: l,3-Butadiene-d6 CD2CDCDCD2 Symmetry C2h Symmetry number 6 = 2

No. 209

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm

~1 cm-1 (Gas) (Solid)

O g v\ CD2 a-stretch 2320 D ia 2320 M

V2 CD stretch 2250 D ia 2250 M

vz CD2 s-stretch 2210 D ia 2210 M

Vl C = C stretch 1580 D ia 1580 VS

V5 C-C stretch 1196 D ia 1196 M

V6 CD2 scis 1045 D ia 1045 W

VI CD ip-bend 918 D ia 918 S

V8 CD2 rock 746 D ia 746 M

V9 CCC deform 439 D ia 439 S

Qu VlO CD op-bend 741 B 741.4 W ia

I'll CD2 wag 718 B 718.4 S ia

V12 CD2 twist 381 C 381.1 W ia

VIZ C-C torsion 140 C 140 VW ia

b g Via CD op-bend 799 D ia 799 S

V15 CD2 wT ag 705 D ia 705 S

V16 CD2 twist 603 D ia 603 VW

bu vn CD2 a-stretch 2320 D 2320.3 M ia

V18 CD stretch 2266 C 2265.9 M ia

V19 CD2 s-stretch 2218 C 2218.0 M ia

V20 C = C stretch 1520 B 1519.6 S ia

V21 CD2 scis 1048 C 1048.0 W ia

V22 CD ip-bend 1005 C 1005.4 M ia

V2Z CD2 rock 769 D 768.9 W ia

(solid)

V21 CCC deform 250 C 250 W ia

Reference

[1] IR.R.Th. K. Abe, Ph.D. Thesis (University of Tokyo, 1970).

143
Molecule: 2-Butyne CH3CCCH3 No. 210

Symmetry aD'3h Symmetry number 6 = 6

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~x cm~l (Gas) (Liquid)

a\ V\ CH3 s-stretch 2916 C ia 2916 S p

V2 C = C stretch 2240 E ia /2310 S p 1FR (2,8). ia \2233 S p ) vz CH3 s-deform 1380 C ia 1380 S

V 4 C-C stretch 725 E ia / 774 M p 1FR (2f„).

ia \ 693 M p 1

//

1, 5 CH3 torsion a ia ia

a"2 V6 CH3 s-stretch 2938 B 2938 S ia

Vl CH3 s-deform 1382 B 1382 M ia

V8 C-C stretch 1152 B 1152 W ia

e' v* CH3 d-stretch 2973 B 2973 S

V 10 CH3 d -deform 1456 B 1456 S

V 11 CH3 rock 1054 B 1054 M

V 12 CCC deform 213 C 213 VW

e" Viz CH3 d-stretch 2966 D ia 2966 W

via CH3 d-deform 1448 C ia 1448 M dp

Viz CH3 rock 1029 C ia 1029 M dp

V16 CCC deform 371 C ia 371 S dp

a Free rotation [5]. References

[1] IR.R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[2] IR.R. I. M. Mills and H. W. Thompson, Proc. Roy. Soc. (London) A226, 306 (1954).

[3] IR.R. I. M. Mills and H. W. Thompson, Proc. Roy. Soc. (London) A228, 287 (1955).

[4] IR.R. D. J. C. Yates and P. Lucckesi, J. Chem. Phys. 35, 243 (1961).

[5] Th. H. C. Longuet-Higgins, Mol. Phys. 6, 445 (1963).

[6] Th. J. T. Hougen, Can. J. Phys. 42, 1920 (1964).

[7] Th. P. R. Bunker, J. Chem. Phys. 47, 718 (1967).

144
Molecule: Cyclobutane C4Hs No. 211

Symmetry I)2d Symmetry number d = 4

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) (Liquid)

ai Vl (JH 2 s-stretch 2895 D ia / 2916 p \ER (2j/ 2 , 2 1

/ 13). \ 2866 p / V2 CH2 scis 1443 C ia 1443 p SF M.

V3 Ring stretch 1001 C ia 1001 p SF M.

Vi CH2 a -stretch 2975 E ia CF [3]. V5 CH2 rock 741 C ia 741 dp

V6 Ring puckering 197 C ia 197 CF [3].

0*2 V7 CH2 wag 1260 E ia ia CF [3]. VH CH2 twist 1257 E ia ia CF [3]. b ! V9 CH2 wag 1219 C ia 1219 dp

ViO Ring deform 926 C ia 926 dp

Vn CH2 twist 1222 E ia CF [31.

fco CH2 s-stretch 2893 E CF [31. CH2 scis 1443 C 1443 dp SF (v 2). Vn Ring deform 1001 D 1001 p SF (vs). Via CH2 a -stretch 2987 C 2987 S

VlG CH2 rock 627 C 627 S

e vn CH2 a -stretch 2952 C 2952

vis CH2 twist 1223 C 1223 W

Vl9 CH2 rock 749 C 749 W

V20 CH2 s-stretch 2887 D f 2897 S \

\ 2878 S /

V21 CH2 scis 1447 C 1447 S

V22 CH2 wag 1257 C 1257 S

V23 Ring deform 898 C 898 S

References

[1] IR.R. G. W. Rathjens, Jr., N. K. Freeman, W. D. Gwinn, and K. S. Pitzer, J. Amer. Chem. Soc. 75, 5634 (1953).

[2] IR.R. D. G. Rea, Ph.D. Thesis, Massachusetts Institute of Technology, 1954.

[3] Th. R. C. Lord and I. Nakagawa, J. Chem. Phys. 39, 2951 (1963).

[4] IR. T. Ueda and T. Shimanouchi, J. Chem. Phys. 49, 470 (1968).

[5] IR.R. J. M. R. Stone and I. M. Mills, Mol. Phys. 18, 653 (1970).

145
Molecule: Cyclobutane-dg C4D8 No. 212

Symmetry D2d Symmetry number d = 4

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

crn 1 cm~l (Gas) (Liquid)

ai V\ CD2 s-stretch 2124 E ia CF [2]. V2 CD2 scis 1160 C ia 1160 p

vz Ring stretch 882 C ia 882 p

J/4 CD2 a-stretch 2224 E ia CF [21.

j/5 CD2 rock 632 E ia CF [21. V6 Ring puckering 158 D ia RP [3]. o2 Vi CD2 wag 1010 E ia ia CF [2]. V8 GD2 twist 889 E ia ia CF [2]. 61 V9 CD2 wag 1078 C ia 1078 dp

Vio Ring deform 746 C ia 746 dp

Vll CD2 twist 864 E ia CF [21. b2 CD2 s-stretch 2115 E CF [2], CD2 scis 1040 D 1040 dp

vu Ring deform 938 D 938 dp SF (, 18). vis CD2 a-stretch 2242 C 2242 S

V16 CD rock 483 C 483 S

e CD2 a-stretch 2230 C 2230 dp

^18 CD2 twist 938 D 938 dp SF (vu).

I'M CD2 rock. 556 C 556 W

CD2 s-stretch 2103 E CF [2]. V21 CD2 scis 1078 C 1078 S

V22 CD2 wag 1048 C 1048 S

V23 Ring deform 734 C 734 S

References

[1] IR.R. D. G. Rea, Ph.D. Thesis (Massachusetts Institute of Technology, 1954).

[2] Th. R. C. Lord and I. Nakagawa, J. Chem. Phys. 39, 2951 (1963).

[3] IR.R. J. M. R. Stone and I. M. Mills, Mol. Phys. 18, 653 (1970).
Molecule : 2-Methylpropene ( CH3 ) 2CCH2 No. 213

Symmetry C2v Symmetry number <5 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cmr1 (Gas) (Liquid)

ai v\ CH2 s-stretch 2989 D 2991 M 2989 S, p

(solid)

V2 CH3 d-stretch 2941 C 2940.8 2930 W, p

V3 CH3 s-stretch 2911 D 2919 W 2911 S, p

VA C = C stretch 1661 C 1661.1 S 1655 S, p

V5 CH3 d-deform 1470 C 1469.6 S 1462 VW

V 6 CH2 scis 1416 D 1419 W 1416 S, p

(solid)

Vi CH3 s- deform 1366 D 1366 V W, p

vs CH3 rock 1064 C 1063.9 S 1058 W, p

V9 C-C stretch 801 C 801 W 803 VS, p

V10 C = CC2 ip -deform 383 D 384 W 383 W

(solid) a2 Vll CH3 d-stretch 2970 D ia 2970 W, p OV (vn).

V12 CH3 d-deform 1459 D ia 1459 VW

^13 CH3 rock 1076 E ia CF [41. V i4 CH2 twist 981 E ia CF [41. CH3 torsion 193 E ia CF [3], bi Vl6 CH2 a-stretch 3086 C 3086.0 S 3079 W, dp

vn CH3 d-stretch 2980 C 2980.4 2970 W, dp OV (vn).

vis CH3 s-stretch 2893 C 2892.9 W 2892 W, dp

V19 CH3 d-deform 1458 C 1458.4 S

v20 CH3 s-deform 1381 C 1381.2 S 1386 W

V21 C-C stretch 1282 C 1281.9 S 1281 W

CH3 rock 1043 E CF [4]. V2Z CH2 rock 974 C 973.7 W 972 VW

V 2 4 C = CC2 ip-deform 430 D 430 sh

(solid)

b2 V25 CH3 d-stretch 2945 C 2944.9 S

V2 6 CH3 d-deform 1444 C 1443.7 S 1439 VW

V27 CH3 rock 1079 C 1079.0 S

V2S CH2 wag 890 C 889.7 VS 883 W, dp

V22 C = CC2 op-deform 429 C 429.1 S 431 W, dp

V30 CH3 torsion 196 C 196 VW

References

[1] IR. D. R. Smith, B. K. McKenna, and K. D. Moller, J. Chem. Phys. 45, 1904 (1966).

[2] IR.R. W. Liittke and S. Braun, Ber. Bunsenges. Phys. Chem. 71, 34 (1967).

[3] IR.Th. Y. Abe, Ph.D. Thesis (University of Tokyo, 1968).

[4] IR.R. C. M. Pathak and W. H. Fletcher, J. Mol. Spectrosc. 31, 32 (1969).

147
Molecule: 2-Methyl-d3-propene-3,3,3-d3 (CD3 ) 2CCH2 Symmetry C2v Symmetry number d = 2

No. 214

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cmr1 (Gas)

ai vi CH2 s -stretch 2996 C 2996 M

Vi CD3 d-stretch 2166 D 2166 W

(solid)

V3 CD3 s-stretch 2111 C 2111 W

Vi C = C stretch 1650 C 1650 S

VB CH2 scis 1410 C 1410 W

V6 CD3 s-deform 1092 D 1092 W

(solid)

V7 CD3 d-deform 1056 D 1056 M

(solid)

Vg CD3 rock 850 E CF [1]. VQ C-C stretch 718 D 718 W

(solid)

Vio C = CC2 ip-deform 319 C 319 W

fl 2 Vn CD3 d-stretch 2208 E ia CF [1]. CD3 d-deform 1054 E ia CF [1]. CD3 rock 731 E ia CF [11. Vli CH2 twist 664 E ia CF [1]. VlB CD3 torsion 138 E ia CF [1]. b i V16 CH2 a-stretch 3085 C 3085 S

V17 CD3 d-stretch 2236 C 2236 S

Vl8 CD3 s-stretch 2072 C 2072 M

Vl9 C-C stretch 1294 C 1294 M

V20 CD3 d-deform 1074 C 1074 W

V21 CD3 s-deform 1052 D 1052 M

(solid)

CH2 rock 880 E CF [1]. V23 CD3 rock 745 C 745 W

V24 C = CC2 ip-deform 400 C 400 M

62 V25 CD3 d-stretch 2204 C 2204 S

V26 CD3 d-deform 1055 C 1055 S

V27 CD3 rock 923 C 923 M

V28 CH2 wag 884 C 884 VS

V29 C = CC2 op-deform 369 C 369 S

V30 CD3 torsion 143 E CF [1].

Reference

[1] IR.Th. Y. Abe, Ph.D. Thesis (University of Tokyo, 1968).

148
Molecule: 2-Butanone CH3COCH2CH3 (trans form)

Symmetry Ca Symmetry number d = 1 No. 215

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr1 cm-1 (Solid) (Liquid) a

vi CH3 (1) d-stretch 2983 D 2983 S 2983 M OV {v2 , V2 u ^ 22). (liquid)

Vi CH3 (4) d-stretch 2983 D 2983 S 2983 M OV (l^i, V 2 U V 22). (liquid)

V3 CH3 (1) s-stretch 2910 D 2910 S 2924 S, p OV (, 4). (liquid)

v\ CH3 (4) s-stretch 2910 D 2910 S 2924 S, p OV (, 3 ). (liquid)

ve CH2 s-stretch 2884 D 2884 S

(liquid)

V6 CO stretch 1716 C 1716 S 1715 M, p

Vl CH3 (4) d-deform 1460 D 1460 M 1450 M OY (V2i).

V8 CH2 scis 1422 C 1422 S 1419 M

Vg CH3 (1) d-deform 1413 D 1413 S OV (v25). VlO CH3 (4) s-deform 1373 C 1373 S vu CH3 (1) s-deform 1346 C 1346 S 1345 W

V12 CH2 wag 1263 D 1263 W 1258 W OY (v26). V13 CC(12) stretch 1182 C 1182 S 1169 W

Vli CH3 (4) rock 1089 C 1089 M 1087 M, p

V15 CC(34) stretch 997 C 997 999 W

Vie CH3 (1) rock 939 C 939 951 W

Vtf CC(23) stretch 760 D 760 S 760 M, p

(liquid)

V18 CO ip-bend 590 C 590 S 591 W

vie CCC(123) deform 413 C 413 S 410 W

V 20 CCC(234) deform 260 C 260 S 264 W

a" V 21 CH3 (1) d-stretch 2983 D 2983 S 2983 OV (vi, V2 , ^ 22). (liquid)

V22 CH3(4) d-stretch 2983 D 2983 S 2983 OV (j>l, V2 , V21). (liquid)

V 23 CH2 d-stretch 2941 D 2941 S

(liquid)

V2\ CH3 (4) d-deform 1460 D 1460 M 1450 M OY M.

CH3 (1) d-deform 1413 D 1413 S OY U).

V26 CH2 twist 1263 D 1263 W 1258 W OY (vu).

V27 CH3 (4) rock 1108 C 1108 W

V28 CH,(1) rock 952 C 952 sh 951 W

V29 CH2 rock 768 D 768 S

(liquid)

V30 CO op-bend 460 C 460 VW

V31 CC(34) torsion 201 E CF [4]. CC(12) torsion 106 E CF [4]. V33 CC(23) torsion 87 C 87 W

References

[1] IR.

[2] IR.R.

[3] IR.Th.

[4] IR.R.Th.

A. Pozefsky and N. D. Coggeshall, Anal. Chem. 23, 1611 (1951).

J. E. Katon and F. F. Bentley, Spectrochim. Acta 19, 639 (1963). T. Shimanouchi, Y. Abe, and M. Mikami, Spectrochim. Acta, 24A, 1037 (1968).

M. Mikami, Ph.D. Thesis (University of Tokyo, 1969).

149
Molecule: n-Butane CH3CH2CH2CH3 (trans form) No. 216

Symmetry C2h Symmetry number d = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Matrix (Solid)

isolation)

dg Vi CH3 d-stretch 2965 C ia 2965 (9) SF (v 2o). V2 CH3 s-stretch 2872 C ia 2872 ( 8) vz CH2 s-stretch 2853 D ia 2853 ( 8) VA CH3 d-deform 1460 C ia 1460 (2) SF („ 22 ). Vh CH2 scis 1442 D ia 1442 (3)

V6 CH3 s -deform 1382 C ia CF [91. VI CH2 wag 1361 D ia CF [9]. V8 CH3 rock 1151 C ia 1151 (4)

V9 CC stretch 1059 C ia 1059 (5)

VlO CC stretch 837 C ia 837 (6)

Vu CCC deform 425 C ia 425 (4)

du V12 CH3 d-stretch 2968 C 2968 S ia SF („„).

viz CH2 a-stretch 2930 C 2930 S ia

Vu CH3 d-deform 1461 C 1461 S ia SF (v 3o),OY (^30 , ^3l) vu CH2 twist 1257 C 1257 W ia

(solid)

Vu CH3 rock 948 B 948 M ia vn CH2 rock 731 B 731 S ia

vis CH3 -CH2 torsion 194 E ia CF [91. V19 CH2 -CH2 torsion 102 E ia CF [9]. b„ V20 CH3 d-stretch 2965 C ia 2965 (9) SF (vi). V21 CH2 a-stretch 2912 C ia 2912 (4)

V22 CH3 d-deform 1460 C ia 1460 (2) SF („4). V2Z CH2 twist 1300 C ia 1300 (4)

^24 CH3 rock 1180 D ia CF [9]. V2b CH2 rock 803 D ia CF [9]. CH3 -CH2 torsion 225 E ia CF [9]. b u V21 CH3 d-stretch 2968 C 2968 S ia SF (vu).

V28 CH3 s-stretch 2870 C 2870 S ia

CH2 s-stretch 2853 E ia SF (v 3 ). vzo CH3 d-deform 1461 C 1461 S ia SF (vu).

OY (vu, Vzi). VZ1 CH2 scis 1461 C 1461 S ia OY (vi4, ^ 30)

• VZ2 CH3 s-deform 1379 B 1379 M ia

vzz CH2 wag 1290 B 1290 W ia

VZI CC stretch 1009 C 1009 W ia

(solid)

vzz CH3 rock 964 B 964 M ia

Vzz CCC deform 271 E ia CF [9].

References

[1] R. N. Sheppard and G. J. Szasz, J. Chem. Phys. 17, 86 (1949).

[2] IR. D. W. E. Axford and D. H. Rank, J. Chem. Phys. 17, 430 (1949).

[3] R. T. Shimanouchi and S. Mizushima, J. Chem. Phys. 17, 1102 (1949).

[4] R. S. Mizushima and T. Shimanouchi, J. Amer. Chem. Soc. 71, 1320 (1949).

[5] IR.R. J. K. Brown, N. Sheppard, and D. M. Simpson, Phil. Trans. Roy. Soc. (London), 247A, 35 (1954).

[6] Th. R. I. Podlovchenko and M. M. Sushchinskii. Opt. Speetrosc. 2, 49 (1957).

[7] IR. J. J. Comeford and J. H. Gould, J. Mol. Speetrosc. 5, 474 (1960).

[8] IR. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 19, 85 (1963).

[9] Th. J. H. Schachtschneider and R. G. Snyder, Spectrochim. Acta 19, 117 (1963).

150
Molecule: n-Butane CH3CH2CH2CH3 (gauche form) No. 217

Symmetry C2 Symmetry number 6 = 2

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Liquid) (Liquid) a Vi CH3 d-stretch a2968 C

V2 CH3 d-stretch a2968 C

V3 CH2 a-stretch a2920 D

Vi CH3 s-stretch a2870 C

Vh CH2 s-stretch a2860 D

V6 CH3 d-deform a 1460 C

V7 CH3 d-deform a 1460 C

V8 CH2 scis a 1450 D

V9 CH3 s-deform a 1380 C

VlO CH2 wag 1350 C 1350 W

Vll CH2 twist 1281 C 1281 ( 0) Vl2 CH3 rock 1168 D 1168 ( 0) Vl3 CC stretch 1077 D 1077 (1)

Vl4 CH3 rock 980 D 980 (2) OV (V32). Vlb CC stretch 827 D 827 ( 6) vn CH2 rock 788 C 788 M 789 (2)

CCC deform 320 C 320 (1)

Vis CH3 -CH2 torsion 201 E CF [51. Vl9 CH2 -CH2 torsion 101 E CF [5]. b V20 CH3 d-stretch a2968 C

V21 CH3 d-stretch a2968 C

V22 CH2 a-stretch a2920 D

V2 Z CH3 s-stretch a2870 C

V2 i CH2 s-stretch a2860 D

V2 b CH3 d-deform a 1460 C

V26 CH3 d-deform a 1460 C

V21 CH2 scis a 1450 D

V2S CH3 s-deform a 1380 C

CH2 wag 1370 D 1370 VW

V 30 CH2 twist 1233 C 1233 W

V31 CC stretch 1133 D 1133 M

V32 CH3 rock 980 D 980 (2) OV (r 14). CH3 rock 955 C 955 (lb)

V34 CH2 rock 747 C 747 S

V 35 CCC deform 469 D CF [51. V39 CH3 -CH 2 torsion 197 E CF [5].

a Deduced from the corresponding frequencies of the trans form.

References

[1] R. N. Sheppard and G. J. Szasz, J. Chem. Phys. 17, 86 (1949).

[2] IR. D. W. E. Axford and D. H. Rank, J. Chem. Phys. 17, 430 (1949).

[3] R. S. Mizushima and T. Shimanouchi, J. Amer. Chem. Soc. 71, 1320 (1949).

[4] Th. R. I. Podlovchenko and M. M. Sushchinskii, Opt. Spectrosc. 2, 49 (1957).

[5] Th. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 21, 169 (1965).

151
Molecule : Benzene C6H6 No. 218

Symmetry D6h Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

dig V\

ViVS

V\

Vh

V6

VIV8

V9

VlO

VII

Vll

VIS

CH stretch 3062 C

cm-1 (Gas)

ia

cm~l (Liquid)

3061.9 VS, p

991.6 VS, p

1326 VW

Ring stretch 992 C ia

dig

dlu

biu

CH bend 1326 E ia

CH bend 673 B 673 S ia

CH stretch 3068 C 3067.57 VW ia

Ring deform 1010 C

(solid)

1010 W ia

big CH bend 995 E

(solid)

ia ia OC (V19 +V7, Vi0 +V7). Ring deform 703 E ia ia OC (vi9 +VSi V20 +V8). biu

O

Ring stretch 1310 C 1310 W ia

CH bend 1150 C

(liquid)

1150 W ia

eig

Glu

CH bend 849 C

(liquid)

ia 848.9 M, dp

CH stretch 3063 E (3080 S 1 ia FR (l>i3 + Vu).

Ring stretch +

deform

1486 B

\3030 S

(liquid)

1486 S ia

V14

V15

V16

V17

V18 V19

VlO

CH bend 1038 B 1038 S ia

€2 g CH stretch 3047 C ia 3046.8 S, dp

/ 1606. 4 S, dp

1 1584. 6 S, dp

1178.0 S, dp

605.6 S, dp

ia

Ring stretch 1596 E ia JFR (vi + ns).

CH bend 1178 C ia

Ring deform 606 C ia

6lu CH bend 975 C 975 W

Ring deform 410 C

(liquid)

f 417.7

}

ia O

1 403.0

(solid)

References

[1] IR.R. N. Herzfeld, C. K. Ingold, and H. G. Poole, J. Chem. Soc. 316 (1946).

[2] IR. R. D. Mair and D. F. Hornig, J. Chem. Phys. 17, 1236 (1949).

[3] IR. H. Spedding and D. H. Whiffen, Proc. Roy. Soc. (London), Ser. A, 238, 245 (1956).

[4] Th. S. Califano and B. Crawford, Jr., Spectrochim. Acta 16, 889 (1960).

[5] Th. J. R. Scherer and J. Overend, Spectrochim. Acta 17, 719 (1961).

[6] IR. J. L. Hollenberg and D. A. Dows, J. Chem. Phys. 37, 1300 (1962).

152
Molecule : Benzene-d6 No. 219

Symmetry D6h

CA

Symmetry number d = 12

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

Ulg a2g

@2u

biu

b<i Q

t>2u

eig

eiu

62 g

^2u

V\

V2VZ

Vi

VZ

VZ

Vl

VZ

V9

VlQ

Vll

V12

VIZ

Vl4

Viz

Viz vn

viz

V19

V20

CD stretch

Ring stretch . . . CD bend

CD bend

CD stretch. . . .

Ring deform. . . CD bend

Ring deform. . . Ring stretch . . . CD bend

CD bend

CD stretch

Ring stretch +

deform

CD bend

CD stretch

Ring stretch . . . CD bend

Ring deform. . . CD bend

Ring deform. . .

2293 C

943 C

1037 E

497 C

2292 E

969 C

827 E

601 E

1286 C

824 C

662 C

2287 C

1335 B

814 B

2265 C

1552 C

867 C

577 C

795 C

352 E

cm-1 (Gas)

ia

ia

ia

496.5 S

(liquid)

2292 VW

(solid)

[ 970.48

969.77

I 966.76

(solid)

ia

ia

[1287.51

1286.41

(1285.14

(solid)

f 825.2

[ 822.57

(solid)

ia

2287 S

1335 M

814 S

ia

ia

ia

ia

799.91

797.37

794.64

790.9

790.3

(solid)

ia

cm-1 (Liquid)

2292.6 VS,

p

943.2 VS, p

ia

ia

ia

ia

ia

ia

la

1 13

661.7 M, dp

ia

ia

ia

2264.9 S, dp

1551.5 S, dp

867.3 S, dp

577.4 M, dp

la

ia

OC (i'3 +J'l4, ^3 +^16).

OC (v7 +V19 ). OC (vz +^19).

OC (^4 +^20 , V14 +V20).

References

[1] IR.R. N. Herzfeld, C. K. Ingold, and H. G. Poole, J. Chem. Soc. 316 (1946).

[2] Th. S. Califano and B. Crawford, Jr., Spectrochim. Acta 16, 889 (1960).

[3] Th. J. R. Scherer and J. Overend, Spectrochim. Acta 17, 719 (1961).

[4] IR. D. A. Dows and A. L. Pratt, Spectrochim. Acta 18, 433 (1962).

[5] IR. J. L. Hollenberg and D. A. Dows, J. Chem. Phys. 37, 1300 (1962).

153
Molecule : Cyclohexane C6Hi2 No. 220

Symmetry D3 d Symmetry number d = 6

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas) (Liquid)

dig Vi CH2 a-stretch 2930 E ia (2938 VS, p \FR (2*.).

\2923 VS, p 1

V2 CH2 s-stretch 2852 C ia 2852 VS, p

V3 CH2 scis 1465 C ia 1465 M, p

Vi CH2 rock 1157 C ia 1157 S, p

Vh CC stretch 802 C ia 802 VS, p

V6 CCC deform + CC 383 C ia 383 M, p

torsion

d\u V7 CH2 twist 1383 C a 1383 ia

V8 CH2 wag 1157 C a 1157 ia

V9 CC stretch + CC 1057 C a1057 ia

torsion a2 g VlO CH2 wag 1437 C a 1437 ia

Vll CH2 twist 1090 C a 1090 ia

d2 u V \2 CH2 a-stretch 2915 E 2915 M ia

CH2 s-stretch 2860 E ia SF (*2 , I>18, J/ 2 6). vu CH2 scis 1437 C 1437 M ia

Vl5 CH2 rock 1030 D / 1040 M 1 ia FR (V23 + V 32).

\ 1016 M / V16 CCC deform 523 A 523 W ia e n CH2 a-stretch 2930 E ia SF (n, V 12, v 2 5). Vl8 CH2 s-stretch 2897 E ia 2897 M, vb

Vl9 CH2 scis 1443 C ia 1443 S, dp

V 20 CH2 wag 1347 C ia 1347 S, dp

V21 CH2 twist 1266 C ia 1266 VS, dp

V22 CC stretch 1027 C ia 1027 VS, dp

V23 CH2 rock 785 C a785 785 VW,dp

V24 CCC deform + CC 426 C ia 426 S, dp

torsion

€u V25 CH2 a-stretch 2933 A 2933 YS ia

V26 CH2 s-stretch 2863 A 2863 VS ia

V27 CH2 scis 1457 A 1457 VS ia

V28 CH2 wag 1355 B 1355 W ia

V29 CH2 twist 1261 A 1261 S ia

V30 CH2 rock 907 B 907 S ia

V31 CC stretch 863 A 863 S ia

V32 CCC deform. + CC 248 C 248 VW ia

torsion (liquid)

a Observed in the crystalline state at about 90 K [8]. References

[1] R. A. Langseth and B. Bak, J. Chem. Phys. 8, 403 (1940).

[2] Th. C. W. Beckett, K. S. Pitzer, and R. Spitzer, J. Amer. Chem. Soc. 69, 2488 (1947).

[3] R. N. I. Peokof’eva, L. M. Sverdlov and M. M. Sushchinskii, Opt. Spectrosc. 15, 250 (1963).

[4] IR. S. Abramowitz and R. P. Bauman, J. Chem. Phys. 39, 2757 (1963).

[5] IR.Th. H. Takahashi, T. Shimanouchi, K. Fukushima, and T. Miyazawa, J. Mol. Spectrosc. 13, 43 (1964).

[6] IR.R. F. A. Miller and H. R. Colob, Spectrochim. Acta 20, 1517 (1964).

[7] Th. R. G. Snyder and J. H. Schachtschneider, Spectrochim. Acta 21, 169 (1965).

[8] IR. D. A. Dows, J. Mol. Spectrosc. 16, 302 (1965).

154
Molecule: Cyclohexane-di2 CeD^ No. 221

Symmetry D3 d Symmetry number 6 = 6

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cmr1 (Gas) (Liquid)

dig vi CD2 a-stretch 2152 C ia 2152 VS, p

Vi CD2 s-stretch 2082 C ia 2082 VS, p

vz CD2 scis 1117 C ia 1117 M, p

Vi CD2 rock 1012 C ia 1012 W, p

V5 CC stretch 723 C ia 723 VS, p

V6 CCC deform. + CC 298 C ia 298 W, p

torsion

aiu Vi CD2 twist 864 E ia ia CF [4]. V8 CD2 wag 842 E ia ia CF [4]. V9 CC stretch. + CC 1187 E ia ia CF [4]. torsion

dig VlO CD2 wag 1126 E ia ia CF [4]. Vii CD2 twist 778 E ia ia CF [4]. diu Vll CD2 a-stretch 2206 C 2206 VS ia OV (*26). Viz CD2 s-stretch 2108 C 2108 VS ia OV (, 26). Vll CD2 scis 1091 B 1091 VS ia

VIZ CD2 rock 917 A 917 VS ia

Vl6 CCC deform 395 B 395 S ia eg vn CD2 a-stretch 2199 C ia 2199 VS, dp

Vl8 CD s-stretch 2104 C ia 2104 VS, dp

V19 CD2 scis 1071 C ia 1071 M, dp

VlO CD2 wag 1212 C ia 1212 M, dp

Vll CD2 twist 937 C ia 937 S, dp

Vll CC stretch 795 C ia 795 S, dp

VIZ CD2 rock 637 C ia 637 W, dp

Vii CCC deform. + CC 373 C ia 373 M, dp

torsion

Gu Viz CD2 a-stretch 2206 C 2206 VS ia OV (, 12). V16 CD2 s-stretch 2108 C 2108 VS ia OV (, 13). Vn CD2 scis 1069 C 1069 M ia

(liquid)

Vl8 CD2 wag 1165 A 1165 VS ia

Vl9 CD2 twist 991 A 991 VS ia

Vzo CD2 rock 687 B 687 S ia

V 31 CC stretch 720 A 720 S ia

Vzi CCC deform. + CC 203 C ia CF [4]. torsion

References

[1] IR.

[2] R.

[3] IR.R.

[4] IR.R.Th.

S. Abramowitz and R. P. Bauman, J. Chem. Phys. 39, 2757 (1963). N. I. Peokof’eva, L. M. Sverdlov, and M. M. Sushchinskii, Opt. Spectrosc. 15, 250 (1963). F. A. Miller and H. R. Golob, Spectrochim. Acta 20, 1517 (1964). H. Takahashi and T. Shimanouchi, to be published.

155
Molecule: Poly (methylene) (CH2 ) n No. 222

Symmetry D2h Symmetry number d = 4

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Solid) (Solid) a g Vi CH2 s-stretch 2848 C ia 2848 S

Vi CH2 scis 1440 C ia 1440 M

V 3 CC stretch 1131 C ia 1131 M

du V4 CH2 twist a 1050 D ia, 1050 VW ia

big Vb CH2 wag 1370 D ia 1370 VW

V6 CC stretch 1061 C ia 1061 M

b\u v-i CH2 a-stretch 2919 C 2919 S ia

V8 CH2 rock 725 C

b / 731 S

1 ia

\ 720 S / big Vg CH2 twist 1295 C ia 1295 M

b%u VlO CH2 s-stretch 2851 C 2851 S ia

Vll CH2 scis 1468 C b

f 1473 S 1 ia

\1463 S / bzg vn CH2 a-stretch 2883 C ia 2883 S

VIZ CH2 rock 1168 C ia 1168 W

bzu VIA CH2 wag 1176 C 1176 VW ia

a 1063 cm 1 is given to this mode in ref. 6.

b Doublet due to the crystal field effect [1, 8]. References

[1] IR.Th.

[2] R.

[3] IR.

[4] IR.

[5] Th.

[6] IR.Th.

[7] R.

[8] Th.

[9] IR.Th.

[10] IR.

[11] R.

S. Krimm, C. Y. Liang, and G. B. B. M. Sutherland, J. Chem. Phys. 25, 549 (1956).

J. R. Nielsen and A. H. Woollett, J. Chem. Phys. 26, 1391 (1957). R. G. Snyder, J. Mol. Spectrosc. 4, 411 (1960).

J. R. Nielsen and R. F. Holland, J. Mol. Spectrosc. 4, 488 (1960); 6, 394 (1961).

M. Tasumi, T. Shimanouchi, and T. Miyazawa, J. Mol. Spectrosc. 9, 261 (1962).

J. H. Schachtschneider and R. G. Snyder, Spectrochim. Acta 19, 85, 117 (1963). R. G. Brown, J. Chem. Phys. 38, 221 (1963).

M. Tasumi and T. Shimanouchi, J. Chem. Phys. 43, 1245 (1965). R. G. Snyder, J. Mol. Spectrosc. 23, 224 (1967). R. G. Snyder, J. Chem. Phys. 47, 1316 (1967). R. G. Snyder, J. Mol. Spectrosc. 36, 222 (1970).

156
Molecule: Poly(methylene-d2)n (CD2) No. 223

Symmetry D2h Symmetry number d = 4

Sym.

species No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Solid) (Solid)

ttg v\ CD2 s-stretch 2102 C ia 2102 S

Vi CD2 scis 1146 C ia 1146 M

V 3 CC stretch 966 E ia 966 VW

du V 4 CD2 twist 743 E ia ia CF [5]. b\g Vh CD2 wag 1249 C ia 1249 W

Ve CC stretch 820 E ia CF [5]. bin vi CD2 a-stretch 2192 C 2192 S ia

V8 CD2 rock 526 C a / 528 M 1 ia

\ 522 M J big V9 CD2 twist 916 C ia 916 M

bin Via CD2 s-stretch 2088 C 2088 S ia vn CD2 scis 1090 C a / 1092 S 1 ia

\1087 S J big Vli CD2 a-stretch 2197 C ia 2197 M

vu CD2 rock 991 C ia 991 M

b%u vu CD2 wag 889 E ia CF [5].

a Doublet due to the crystal field effect [5]. References

[1] IR. N. Sheppard and G. B. B. M. Sutherland, Nature 159, 739 (1947).

[2] IR. L. C. Leitch, P. E. Gagnon, and A. Cambron, Can. J. Res. B28, 256 (1950).

[3] R. R. G. Brown, J. Chem. Phys. 38, 221 (1963).

[4] IR. M. Tasumi, T. Shimanouchi, H. Tanaka, and S. Ikeda, J. Polymer Sci. A2, 1607 (1964).

[5] IR.Th. M. Tasumi and T. Shimanouchi, J. Chem. Phys. 43, 1245 (1965).

157
5. Empirical Formula Index

In this index molecules are divided into two groups: (a) those containing no carbon atoms, which are arranged with the elemental symbols of the empirical formulas in alphabetical order and are listed alphabetically, and in ascending order of the empirical formula subscripts; (b) molecules containing carbon, which

are ordered in the same way except that carbon is listed first and hydrogen second. No distinction is made

for isotpic species in the empirical formula; this deuterium is listed as H.

Compounds Not Containing Carbon

Empirical formula Name Molecule No. Empirical formula Name Molecule No.

AsH3 Arsine 21 F6W Tungsten hexa fluoride 53 AsH3 Arsine -d3 22 GeH4 Germane 33 B2H6 Diborane-11B2 H6 55 GeH4 Germane-di 34

B2H6 Diborane-10B2H6 56 GeH4 Germane-d2 35 B2H6 Diborane- 10B2D6 57 GeH4 Germane-d3 36 BrCl3 Si Bromotrichlorosilane 45 GeH4 Germane-d4 37 BrH3Si Silyl bromide 44 H20 Water 4 B^ChSi Dibromodichlorosilane 49 H20 Water-di 5 Br3 ClSi Tribromochlorosilane 47 H20 Water-d2 6 Br4Ge Germanium tetrabromide 39 H2S Hydrogen sulfide 9 Br4Si Silicon tetrabromide 31 h2s Deuterium sulfide 10 Br4Sn Tin tetrabromide 41 H2Se Hydrogen selenide 12 ClH3 Si Silyl chloride 43 H2Se Hydrogen deuterium selenide 13 ClI3Si Chlorotriiodosilane 48 h3 n Ammonia 14 C120 Oxygen dichloride 8 h3 n Ammonia-d3 15 Cl3ISi Trichloroiodosilane 46 h3p Phosphine 17 C13P Phosphorus trichloride 20 h3p Phosphine-d3 18 Cl4 Ge Germanium tetrachloride 38 H3Sb Stibine 23

Cl4Si Silicon tetrachloride 30 H3 Sb Stibine-d3 24

Cl4Sn Tin tetrachloride 40 H4Si Silane 25 FH3Si Silyl fluoride 42 H4Si Silane -d2 26

F20 Oxygen difluoride 7 H4Si Silane-d3 27

f3 n Nitrogen trifluoride 16 H4Si Silane-d4 28

f3p

F4Si Phosphorus trifluoride Silicon tetrafluoride 1929

I4Si Silicon tetraiodide 32

F3 Mo Molybdenum hexafluoride 52 N20 Nitrous oxide 1 f6 s Sulfur hexafluoride 50 N20 Nitrous oxide- 14N16NO 2 F6Se Selenium hexafluoride 51 N20 Nitrous oxide

15N20 3 F6U Uranium hexafluoride 54 02S Sulfur dioxide 11

Compounds Containing Carbon

Empirical formula Name Molecule No. Empirical formula Name Molecule No.

CBrCl3 Bromotrichloromethane 93 CHBr3 Tribromomethane-dj 92

CBrN Cyanogen bromide-79BrCN 66 CHC13 Trichloromethane 89

CBrN Cyanogen bromide-81BrCN 67 chci3 Trichloromethane-di 90

CBr2Cl2 Dibromodichloromethane 101 chf3 Trifluoromethane 88

CBr3 Cl Tribromochloromethane 94 CHN Hydrogen cyanide 62

CBr4 Carbon tetrabromide 78 CHN Deuterium cyanide 63 CC1N Cyanogen chloride- 36ClCN 64 CH2BrCl Bromochloromethane 102 CC1N Cyanogen chloride- 37 ClCN 65 CH2BrCl Bromochloromethane-di 103 CC14 Carbon tetrachloride 77 CH2BrCl Bromochloromethane-d2 104

cf4 Carbon tetrafluoride 76 CH2Br2 Dibromomethane 98

CI4 Carbon tetraiodide 79 CH2Br2 Dibromomethane-di 99

COS Carbonyl sulfide 61 CH2Br2 Dibromomethane-d2 100

C02 Carbon dioxide 58 CH2 CI2 Dichloromethane 95

C02 Carbon dioxide

13C02 59 CH2CI2 Dichloromethane-di 96 cs2 Carbon disulfide 60 CH2CI2 Dichloromethane-d2 97

CHBr3 Tribromomethane 91 CH20 Formaldehyde 68

158
Empirical formula Name Molecule No. Empirical formula Name Molecule No.

ch2o Formaldehyde-di 69 C2H3 N Methyl isocyanide -d3 146

ch2o Formaldehyde-d2 70 C2H4 Ethylene 124

ch2o2 Formic acid 105 c2h4 Ethylene-d4 125

ch2o2 Formic acid-d2 106 C2H4BrCl l-Bromo-2-chloroethane, trans form 164

CH3Br Methyl bromide 84 C2H4BrCl l-Bromo-2-chloroethane, gauche form 165

CH3Br Methyl bromide-d3 85 C2H4Br2 1 , 2-Dibromoethane, trans form 162

CH3 C1 Methyl chloride 82 C2H4Br2 1 ,2-Dibromoethane, gauche form 163

ch3ci Methyl chloride-d3 83 C2H4C12 1 ,2-Dichloroethane, trans form 160

ch3f Methyl fluoride 80 c2h4 ci2 1,2-Dichloroethane, gauche form 161

ch3f Methyl fluoride -d3 81 c2h4o Ethylene oxide 149

ch3i Methyl iodide 86 c2h4o Ethylene oxide-d4 150

ch3i Methyl iodide -d3 87 c2h4o Acetaldehyde 151

ch4 Methane 71 c2h4o Acetaldehyde-di 152

ch4 Methane-di 72 c2h4o Acetaldehyde -d4 153

ch4 Methane-d2 73 c2h4o2 Methyl formate 170

ch4 Methane-d3 74 c2h4o2 Methyl formate-di 171 ch4 Methane-d4 75 c2h4o2 Methyl formate-d3 172 CH40 (Gas) Methanol 107 c2h4o2 Methyl formate-d4 173

ch4o Methanol 108 c2h4o2 Acetic acid 174

(Liquid) c2 h4o2 Acetic acid-di 175

CH40 (Gas) Methanol-di 109 C2H4Si Silylacetylene 148

ch4o Methanol-di 110 C2H5Br Bromoethane 168

(Liquid) C2H5C1 Chloroethane 167

CH40 (Gas) Methanol-d3 111 c2h5f Fluoroethane 166

ch4o Methanol-d3 112 c2 h5n Ethylene imine 169

(Liquid) C2 H3 Ethane 154

CH40 (Gas) Methanol-d4 113 c2h6 Ethane-d3 155

CHSN Methylamine 114 c2h6 Ethane-d6 156

ch5n Methylamine-d2 115 C2HeO Dimethylether 176

ch5n Methylamine -d3 116 C2HeO Dimethylether-d3 177

ch5 n Methylamine-ds 117 C3H2N2 Malononitrile 183

C2Br4 Tetrabromoethylene 128 c3 h2n2 Ma lononitrile -d2 184

C2Br6 Hexabromoethane 159 c3 h4 Allene 178

C2C12F2 Trans-1 , 2-Dichloro-l , 2- 138 c3 h4 Methylacetylene 179

difluoroethylene c3h4 Methylacetylene-di 180

c2ci2 f2 1 , l-Dichloro-2 , 2-difluoroethylene 142 c3h4 Methylacetylene-d3 181

C2C14 Tetrachloroethylene 127 c3h4 Methylacetylene-ch 182

C2C16 Hexachloroethane 158 c3 h4o Propenal 185

c2f4 Tetrafluoroethylene 126 c3 h5n Ethylcyanide 188 c2f6 Hexafluoroethane 157 c3h6 Cyclopropane 186

C2HBr Bromoacetylene 123 c3h6 Cyclopropane-d6 187

C2 HC1 Chloroacetylene 122 c3 h6o Acetone 189 c2hf Fluoroacetylene 121 c3 h6o Acetone-d3 190

c2h2 Acetylene 118 C3HeO Acetone-d6 191 c2h2 Acetylene-di 119 C3 He02 Methyl acetate 197 c2h2 Acetylene-d2 120 C3 He02 Methyl -d3 -acetate 198

c2h2 ci2 Trans-1 , 2-Dichloroethylene 132 C3He02 Methyl acetate-d3 199

c2h2ci2 Trans-1 , 2-Dichloroethylene-di 133 C3He02 Methyl acetate-d6 200

c2h2ci2 Trans-1 , 2-Dichloroethylene-d2 134 C3H8 Propane 192 c2h2 ci2 Cis-1 , 2-Dichloroethylene 135 c3h8 Propane-d3 193 c2 h2 ci2 Cis-1 , 2-Dichloroethylene-di 136 c3 h8 Propane-d2 194 c2h2 ci2 Cis-1 , 2-Dichloroethylene-d2 137 c3 h8 Propane-d6 195

c2h2 ci2 1 , 1-Dichloroethylene 139 c3 h8 Propane-d8 196 c2h2ci2 1 , 1-Dichloroethylene -di 140 c4h2 Butadiyne 201

c2h2ci2 1 , l-Dichloroethylene-d2 141 c4h4o Furan 202 c2h2f2 Cis-1 , 2-Difluoroethylene 129 c4h4s Thiophene 203 c2 h2f2 Cis-1 , 2-Difluoroethylene-di 130 c4h4s Thiophene-d4 204 c2h2f2 Cis-1 , 2-Difluoroethylene-d2 131 c4h6 1 , 3 -Butadiene 205 c2h2n2o 1,2, 5-Oxadiazole 147 c4h6 1 , 3 -Butadiene-di, trans 206 c2h3n Methyl cyanide 143 c4h6 1 , 3-Butadiene-l , 1 , 2-d3 207 c2h3 n Methyl cyanide-d3 144 c4 h6 1 , 3-Butadiene-l ,1,4, 4-d4 208 c2h3 n Methyl isocyanide 145 c4h6 1 , 3-Butadiene-d6 209

159
Empirical formula Name Molecule No. Empirical formula Name Molecule No. c4h6 2-Butyne 210 c4h10 n-Butane, gauche form 127 c4h8 Cyclobutane 211 c6h6 Benzene 218 c4h8 Cyclobutane-d8 212 c6 h6 Benzene-d6 219 c4 h8 2 -Methylpropene 213 c6 h12 Cyclohexane 220

c4h8 2-Methyl-d3-propene-3 , 3 , 3-ds 214 c6h12 Cyclohexane -di2 221 c4h80 2-Butanone, trans form 215 (CH2)n Poly (methylene) 222 c4 h10 n-Butane, trans form 216 (CH2)n Poly (methylene-d2) 223

160
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4. TITLE AND SUBTITLE

Tables of Molecular Vibrational Frequencies

Consolidated Volume I

5. Publication Date June 1972

6. Performing Organization Code

7. AUTHOR(S) Takehiko Shimanouchi

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16. ABSTRACT (A 200-word or less factual summary of most significant information. If document includes a significant

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The compilations of fundamental vibrational frequencies of molecules previously

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extended to 52 additional molecules. This consolidated volume includes data on

a total of 223 molecules. Selected values of the fundamental vibrational

frequencies are given for each molecule, together with observed infrared and

Raman spectral data and citations to the original literature. The selection

of vibrational fundamentals has been based on careful studies of the spectral

data and comprehensive normal- coordinate analyses. An estimate of the accuracy

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properties in molecular spectroscopy, thermodynamics, analytical chemistry, and

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Fundamental frequencies; infrared spectra; polyatomic molecules; Raman spectra;

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Electrolytes, by V. B. Parker, 1965 (45 cents), SD Catalog No. C13.48:2. NSRDS-NBS 3, Sec. 1, Selected Tables of Atomic Spectra, Atomic Energy Levels and Multiplet Tables, Si ii, Si hi, Si iv, by C. E. Moore, 1965 (35 cents), SD Catalog No. C13.48:3/Sec.l. NSRDS-NBS 3, Sec. 2, Selected Tables of Atomic Spectra, Atomic Energy Levels and Multiplet Tables, Si i, by C. E. Moore, 1967 (20 cents), SD Catalog No. C13.48:3/Sec.2. NSRDS-NBS 3, Sec. 3, Selected Tables of Atomic Spectra, Atomic Energy Levels and Multiplet Tables, C i, C ii, C m,

Civ, Cv, Cvi, by C. E. Moore, 1970 ($1), SD Catalog No. C13.48:3/Sec.3. NSRDS-NBS 3, Sec. 4, Selected Tables of Atomic Spectra, Atomic Energy Levels and Multiplet Tables, N iv, N v, N vi, N vu, by C. E. Moore, 1971 (55 cents), SD Catalog No. C13.48:3/Sec. 4. NSRDS-NBS 4, Atomic Transition Probabilities, Vol. I, Hydrogen

Through Neon, by W. L. Wiese, M. W. Smith, and B. M. Glennon, 1966 ($2.50), SD Catalog No. C13.48:4/Vol.l. NSRDS-NBS 5, The Band Spectrum of Carbon Monoxide, by

P. H. Krupenie, 1966 (70 cents), SD Catalog No. C13.48:5. NSRDS-NBS 6, Tables of Molecular Vibrational Frequencies,

Part 1, by T. Shimanouchi, 1967 (40 cents), SD Catalog No. C13.48:6/Pt.l. NSRDS-NBS 7, High Temperature Properties and Decomposition of Inorganic Salts, Part 1. Sulfates, by K. H. Stern and E. L. Weise, 1966 (35 cents), SD Catalog No. C13.48:7/Pt.l. NSRDS-NBS 8, Thermal Conductivity of Selected Materials, by R. W. Powell, C. Y. Ho, and P. E. Liley, 1966 ($3). PB189698*

NSRDS-NBS 9, Tables of Bimolecular Gas Reactions, by A. F. Trotman-Dickenson and G. S. Milne, 1967 ($2), SD Catalog No. C13.48:9. NSRDS-NBS 10, Selected Values of Electric Dipole Moments

for Molecules in the Gas Phase, by R. D. Nelson, Jr., D. R. Lide, Jr., and A. A. Maryott, 1967 (40 cents), SD Catalog No. C13.48:10. NSRDS-NBS 11, Tables of Molecular Vibrational Frequencies,

Part 2, by T. Shimanouchi, 1967 (30 cents), SD Catalog No. C13.48:ll/Pt.2. NSRDS-NBS 12, Tables for the Rigid Asymmetric Rotor: Trans- formation Coefficients from Symmetric to Asymmetric Bases and Expectation Values of P|, P£, and P#, by R. H. Schwendeman, 1968 (60 cents), SD Catalog No. C13.48:12. NSRDS-NBS 13, Hydrogenation of Ethylene on Metallic Catalysts, by J. Horiuti and ,K. Miyahara, 1968 ($1), SD Catalog No. C13.48:13. NSRDS-NBS 14, X-Ray Wavelengths and X-Ray Atomic Energy

Levels, by J. A. Bearden, 1967 (40 cents), SD Catalog No. C13.48:14.

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NSRDS-NBS 15, Molten Salts: Vol. 1, Electrical Conductance,

Density, and Viscosity Data, by G. J. Janz, F. W. Dampier, G. R. Lakshminarayanan, P. K. Lorenz, and R. P. T. Tomkins, 1968 ($3), SD Catalog No. C13.48:15/Vol.l. NSRDS-NBS 16, Thermal Conductivity of Selected Materials, Part 2, by C. Y. Ho, R. W. Powell, and P. E. Liley, 1968 ($2), SD Catalog No. C13.48:16/Pt.2. NSRDS-NBS 17, Tables of Molecular Vibrational Frequencies,

Part 3, by T. Shimanouchi, 1968 (30 cents), SD Catalog No. C13.48:17/Pt.3. NSRDS-NBS 18, Critical Analysis of the Heat-Capacity Data

of the Literature and Evaluation of Thermodynamic Properties of Copper, Silver, and Gold From 0 to 300°K, by G. T. Furukawa, W. G. Saba, and M. L. Reilly, 1968 (40 cents), SD

Catalog No. C13.48:18. NSRDS-NBS 19, Thermodynamic Properties of Ammonia as an Ideal Gas, by L. Haar, 1968 (20 cents), SD Catalog No. C13.48:19. NSRDS-NBS 20, Gas Phase Reaction Kinetics of Neutral Oxygen Species, by H. S. Johnston, 1968 (45 cents), SD Catalog No. C13.48:20. NSRDS-NBS 21, Kinetic Data on Gas Phase Unimolecular Reactions, by S. W. Benson and H. E. O’Neal, 1970 ($7), SD

Catalog No. C13.48:21. NSRDS-NBS 22, Atomic Transition Probabilities, Vol. II, Sodium

Through Calcium, A Critical Data Compilation, by W. L. Wiese,

M. W. Smith, and B. M. Miles, 1969 ($4.50), SD Catalog No.

C13.48:22/Vol.ll. NSRDS-NBS 23, Partial Grotrian Diagrams of Astrophyslcal

Interest, by C. E. Moore and P. W. Merrill, 1968 (55 cents), SD Catalog No. C13.48:23. NSRDS-NBS 24, Theoretical Mean Activity Coefficients of Strong

Electrolytes in Aqueous Solutions from 0 to 100° C, by Walter J. Hamer, 1968 ($4.25), SD Catalog No. C13.48:24. NSRDS-NBS 25, Electron Impact Excitation of Atoms, by B. L. Moiseiwitsch and S. J. Smith, 1968 ($2), SD Catalog No. C13.48:25. NSRDS-NBS 26, Ionization Potentials, Appearance Potentials, and Heats of Formation of Gaseous Positive Ions, by J. L

Franklin, J. G. Dillard, H. M. Rosenstock, J. T. Herron, K. Draxl, and F. H. Field, 1969 ($4), SD Catalog No. C13.48:26. NSRDS-NBS 27, Thermodynamic Properties of Argon from the

Triple Point to 300 K at Pressures to 1000 Atmospheres, by

A. L. Gosman, R. D. McCarty, and J. G. Hust, 1969 ($1.25), SD Catalog No. C13.48:27. NSRDS-NBS 28, Molten Salts: Vol. 2, Section 1, Electrochemistry

of Molten Salts: Gibbs Free Energies- and Excess Free Energies From Equilibrium-Type Cells, by G. J. Janz and C. G. M. Dijkhuis. Section 2, Surface Tension Data, by G. J. Janz, G. R. Lakshminarayanan, R. P. T. Tomkins, and J. Wong, 1969 ($2.75), SD Catalog No. C13.48:28/Vol.2. NSRDS-NBS 29, Photon Cross Sections, Attenuation Coefficients, and Energy Absorption Coefficients From 10 keV to 100 GeV,

by J. H. Hubbell, 1969 (75 cents), SD Catalog No. C13.48:29.
NSRDS-NBS 30, High Temperature Properties and Decomposition

of Inorganic Salts, Part 2. Carbonates, by K. H. Stern and E. L. Weise, 1969 (45 cents), SD Catalog No. C13.48:30/Pt. 2. NSRDS-NBS 31, Bond Dissociation Energies in Simple Molecules, by B. deB. Darwent, 1970 (55 cents), SD Catalog No. C13.48:31. NSRDS-NBS 32, Phase Behavior in Binary and Multicomponent

Systems at Elevated Pressures: n-Pentane and Methane-n-Pentane, by V. M. Berry and B. H. Sage, 1970 (70 cents), SD Catalog

No. C13.48:32. NSRDS-NBS 33, Electrolytic Conductance and the Conductances

of the Halogen Acids in Water, by W. J. Hamer and H. J. DeWane, 1970 (50 cents), SD Catalog No. C13.48:33. NSRDS-NBS 34, Ionization Potentials and Ionization Limits Derived from the Analyses of Optical Spectra, by C. E. Moore, 1970 (75 cents), SD Catalog No. C13.48.-34.

NSRDS-NBS 35, Atomic Energy Levels as Derived From the Analyses of Optical Spectra. Vol. I, ’H to

23

V; Vol. II, 24 Cr to

41 Nb; Vol. Ill, 42 Mo to s7

La, 72 Hf to 89

Ac, by C. E. Moore, 1971 (In preparation), SD Catalog No. C13.48:35/Vols. I, II, and III. NSRDS-NBS 36, Critical Micelle Concentrations of Aqueous Sur- factant Systems, by P. Mukerjee and K. J. Mysels, 1971 ($3.75), SD Catalog No. C13.48:36. NSRDS-NBS 37, JANAF Thermochemical Tables, 2d Edition, by

D. R. Stull, H. Prophet, et al., 1971 ($9.75), SD Catalog No. C13.48:37. NSRDS-NBS 38, Critical Review of Ultraviolet Photoabsorption Cross Sections for Molecules of Astrophysical and Aeronomic

Interest, by R. D. Hudson, 1970 ($1), SD Catalog No. C13.48:38.

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