A1 1 1 021 46030

N SRI SSU5?fvi7;1968 C.1 NBS-PUB-C 1964

A 11 ID 3 14bD3D

NATL INST OF STANDARDS & TECH

NSRDS-NBS 17

Tables of Molecular Vibrational

Frequencies

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NATIONAL BUREAU OF STANDARDS A. V. Astin, Director

Tables of

Molecular Vibrational Frequencies

Takehiko Shimanouchi

Department of Chemistry

Faculty of Science

University of Tokyo

Tokyo, Japan

NSRDS-NBS 17

National Standard Reference Data SeriesNational Bureau of Standards 17

(Category 3 — Atomic and Molecular Properties)

Issued March 1968

Part 3.

NSRDS

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Library of Congress Catalog Card Number: 66 60085
Foreword

The National Standard Reference Data System is a government-wide effort to give to the

technical community of the United States optimum access to the quantitative data of physical

science, critically evaluated and compiled for convenience. This program was established in 1963 by the President’s Office of Science and Technology, acting upon the recommendation of the

Federal Council for Science and Technology. The National Bureau of Standards has been assigned

responsibility for administering the effort. The general objective of the System is to coordinate

and integrate existing data evaluation and compilation activities into a systematic, comprehensive

program, supplementing and expanding technical coverage when necessary, establishing and

maintaining standards for the output of the participating groups, and providing mechanisms for

the dissemination of the output as required.

The NSRDS is conducted as a decentralized operation of nation-wide scope with central

coordination by NBS. It comprises a complex of data centers and other activities, carried on in

governmeni agencies, academic institutions, and nongovernmental laboratories. 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.

For operational purposes, NSRDS compilation activities are organized into seven categories

as listed below. The data publications of the NSRDS, which may consist of monographs, looseleaf sheets, computer tapes, or any other useful product, will be classified as belonging to one

or another of these categories. An additional “General” category of NSRDS publications will

include reports on detailed classification schemes, lists of compilations considered to be Standard

Reference Data, status reports, and similar material. Thus, NSRDS publications will appear in the following eight categories:

Category

12

3

4

5

6

7

8

Title

General

Nuclear Properties

Atomic and Molecular Properties

Solid State Properties

Thermodynamic and Transport Properties

Chemical Kinetics

Colloid and Surface Properties

Mechanical Properties of Materials

The present compilation is in category 3 of the above list. It constitutes the seventeenth

publication in a new NBS series known as the National Standard Reference Data Series.

A. V. Astin, Director.

HI
Contents

Page

Foreword m

I. Introduction 1

II. Table of vibrational frequencies

List of Tables

Page

114. Hydrogen oxide, H2 0 5 143.

115. Hydrogen oxide-cfi, HDO 5 144.

116. Hydrogen oxide-d2 , D2 0 6 145.

117. Nitrous oxide, 14 N2 0 6 146.

118. Nitrous oxide, 14 N15 NO 7 147.

119. Nitrous oxide, 15 N2 0 7 148.

120. Oxygen difluoride, F2 0 8 149.

121. Oxygen dichloride, C12 0 8 150.

122. Silyl fluoride, SiH3F 9 151

123. Silyl chloride, SiH3 Cl 9 152.

124. Silyl bromide, SiH3 Br 10 153.

125. Hydrogen sulfide, H2 S 10 154.

126. Hydrogen sulfide-d2 , D2 S H 155

127. Sulfur hexafluoride, SF6 11 156.

128. Germanium tetrachloride, GeCli 12 157.

129. Germanium tetrabromide, GeBr4 12 158.

130. Hydrogen selenide, H2 Se 13 159.

131. Hydrogen selenide-di, HDSe 13 160.

132. Selenium hexafluoride, SeFy 14 161.

133. Tin (IV) chloride, SnCli 14 162.

134. Tin (IV) bromide, SnBr4 15 163.

135. Hydrogen cyanide, HCN 15 164.

136. Hydrogen eyanide-cfi, DCN 16 165.

137. Formic acid, HCOOH (gas) 16 166.

138. Formic acid-d2 , DCOOD (gas) 17 167.

139. Fluoroform, CHF3 17 168.

140. Chloroform, CHC13 18 169.

141. Chloroform-cfi, CDCl? 18 170.

142. Bromoform, CHBr3 19 171.

Bromoform-cfi, CDBr3 Acetylene, CHCH

Acetylene-di, CHCD

Acetylene-d2 , CDCD

Fluoroacetylene, HCCF

Chloroacetylene, HCCC1

Bromoacetylene, HCCBr

Methyl isocyanide, CH3 NC

Methyl isocyanide-d3 , CD3 NC

Acetic acid, CH3 COOH (gas)

Acetic acid-cfi, CH3 COOD (gas)

cts-1.2-Difluoroethylene, CHFCHF

ct5-l,2-Difluoroethylene-G?i, CHFCDF

ct5-l,2-Difluoroethylene-o?2 , CDFCDF

1.1-

Dichloroethylene, CH2 CC12

1 ,1-Dichloroethylene-di , CHDCC12 . . .

.

1.1-

Dichloroethylene-d2 , CD2 CC12 Methylacetylene, CH3 CCH

Methylacetylene-cfi, CH3 CCD

Methylacetylene-d3 , CD3 CCH

Methylacetylene-d4 , CD3 CCD

Propane-d2 , CH3 CD2 CH3 Propane-d3 , CH3 CH2 CD3 Propane-fl?H, CD3 CH2 CD3 Propane-c^, CD3 CD2 CD3 Acetone, CH3 COCH3 Acetone-c?3 , CH3 COCD3 Acetone-dC CD3 COCD3 1,3-Butadiene, CH2 CHCHCH2

Page

19

20

20

21

21

22

22

23

23

24

25

26

27

27

28

28

29

29

30

30

31

32

33

34

35

36

37

38

39

IV
Tables of Molecular Vibrational Frequencies

Part 3.

T. Shimanouchi

A compilation of vibrational frequency data for selected molecules is being conducted at the

University of Tokyo in cooperation with the National Standard Reference Data Program of the National Bureau of Standards as a part of an international effort to compile and evaluate physical and chemical

data. This report, as a continuation of Part 1 published as NSRDS-NBS-6, and Part 2 published as NSRDS-NBS-11, contains fundamental vibrational frequencies of 54 molecules together with vibrational assignments, sources of data, brief comments, and citations of references. The procedures

used for the preparation of tables are the same as given in Part 1. The fundamental frequencies are obtained mainly from the infrared and Raman spectra. When these are not available, other experimental data such as microwave results are taken into account. The selection of vibrational funda- mentals from observed data is based upon careful studies of the spectral data and comprehensive

mathematical analyses. The tables were designed to provide a concise summary needed for the computation of ideal gas thermodynamic properties. They may also provide a convenient source of information to those who require vibrational energy levels and related properties in molecular spectroscopy,

analytical chemistry, and other fields of physics and chemistry.

Key Words: Molecular, vibrational, frequencies, data, tables, spectral.

I. Introduction

A compilation of vibrational frequency data for

selected molecules is being conducted as a part of

a broad program on the compilation and critical

evaluation of physical and chemical data of many

substances. Vibrational frequency data of molecules

are not only useful in research on molecular structure, but are also essential to accurate computation of ideal gas thermodynamic properties. These

tables will be a convenient source of information

in any field of physics or chemistry in which the

vibrational energy levels and related properties

are needed. The data may also be useful to those

who utilize infrared or Raman spectra as a technique in analytical chemistry.

This is the third of a series of annual reports

being prepared in cooperation with the National

Standard Reference Data Program of the National

Bureau of Standards. The first and the second

report which have been published as NSRDSNBS-6 and NSRDS-NBS-11, contain data for 113

molecules. This third report contains 58 additional

molecules with the serial numbers 114-171. These

molecules have been selected from the molecules

for which the experimental data are available and

for which the normal coordinate treatments were made in detail. General comments on the procedures

by which the tables are made and on the explanations of notations and abbreviations used are given in Part 1 (NSRDS-NBS-6). Only the important notations and abbreviations are reproduced

in the following tables.

The author expresses his sincere thanks to many

members of the National Bureau of Standards,

especially C. W. Beckett, D. R. Lide, Jr., E. L. Brady, and S. A. Rossmassler who helped in the

planning, the preparation, and the publication of

the tables.

The author also acknowledges the assistance of

his colleagues at the University of Tokyo: I. Nakagawa, I. Suzuki, H. Takahashi, J. Hiraishi,

Y. Abe, T. Ueda, K. Ito, M. Suzuki, M. Mikami,

K. Abe, Y. Koyama, M. Kisaragi, S. Ichikawa,

N. Ota, A. Tomonaga, and K. Sasai.

Table 1. Abbreviations for approximate type of mode

stretch. stretching twist. twisting

deform. deformation wag. wagging

rock. rocking bend. bending

sym.

anti.

symmetric

antisymmetric

deg. degenerate

1
Table 2. Uncertainty for the selective values offrequencies

Notation Uncertainty Basis*

cm~l A 0~- 1 (i) Gas, grating spectrometer, rotational fine structure accurately analyzed.

(ii) Gas, grating spectrometer, a sharp Q branch.

B 1 -~ 3 (i) Gas, grating spectrometer, rotational fine structure partly analyzed.

(ii) 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.

Table 3. Abbreviations used with “infrared” and “Raman”

VS very strong ia inactive s strong b broad

M medium vb very broad

W weak sh shoulder

VW very weak P

dp

polarized

depolarized

The intensity of a Raman line may also be indicated by (1) ~ (10), which gives a rough estimation of

relative intensity.

Table 4. Abbreviations used in “Comments”

FR Fermi Resonance with an overtone or a combination tone indicated in the parentheses which follow

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

CF Calculated frequency

SF Calculation shows that the frequency approximately equals that of the vibration

indicated in the parentheses

TA Tentative assignment

OV Overlapped by the band indicated in the

parentheses

p Depolarization degree

2
II. Tables of Vibrational Frequencies

Pages 5 to 39

3

Molecule: Hydrogen oxide H2 0 No. 114

Symmetry C2v Symmetry number a = 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

at V\ OH? sym. stretch 3657 A

crrr x (Gas)

3656.7

cm-1 (Gas)

3654

V2 OH> deform 1595 A 1594.6

br r3 OH2 anti, stretch 3756 A 3755.8

References

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

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

Molecule: Hydrogen oxide-dj HDO No. 115

Symmetry Cs Symmetry number cr= 1

Sym. ' class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ l cm~x (Gas) (Gas) a Pi OH stretch 3707 A 3707.5

V'l OD stretch. 2727 A 2726.7 2718

P3 OHD deform 1402 A 1402.2

References

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

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

5
Molecule: Hydrogen oxide-d2 D2 0 No. 116

Symmetry C2V Symmetry number cr= 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

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

«t vx ODo sym. stretch 2671 A 2671.5 2666

V2 OD2 deform 1178 A 1178.3

6, Vi OD2 anti, stretch 2788 A 2788.0

References

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

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

Molecule: Nitrous oxide 14 N2 0 No. 117

Symmetry Cxv Symmetry number cr= 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

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

cr+ Vx NN stretch 2224 A 2223.7 VS 2224 W

V-2 NO stretch 1285 A 1284.9 VS 1287 VS

7T Vi NNO bend 589 A 588.7 S 589 W

References

[1] R. Landolt-Bornstein, “Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik,” Berlin. Gottingen, Heidelberg (1951).

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

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

(>
Molecule: Nitrous oxide 14 N15 NO No. H8

Symmetry C^v Symmetry number cr= 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~x cm~x (Gas)

c

+

V\ NN stretch 2202 A 2201.6

V-2 NO stretch 1270 A 1269.9

7

"3 NNO bend 585 A 585.3

Reference

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

Molecule: Nitrous oxide 15 N2 0 No. 119

Symmetry Symmetry number cr= 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ x cm~ x (Gas)

(T+

V\ NN stretch 2155 A 2154.7

V-2 NO stretch 1265 A 1265.3

77 Vi NNO bend 572 A 571.9

Reference

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

7
Molecule: Oxygen difluoride F2 0 No. 120

Symmetry C2v Symmetry number cr= 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr x cm-1 (Gas)

CL\ Cl F>0 sym. stretch 928 B 928 S

V-1 F2 0 deform 461 B 461 S

bi Vi F2 0 anti, stretch 831 B 831 VS

References

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

[2] IR.Th. H. J. Bernstein and J. Powling, J. Chem. Phys. 18, 685 (1950).

[3] IR.Th. E. A. Jones, J. S. Kirby-Smith, P. J. H. Woltz, and A. H. Nielsen, J. Chem. Phys. 19, 337 (1951).

Molecule: Oxygen dichloride C12 0 No. 121

Symmetry C2 v Symmetry number <x = 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm_1 cm-1 (Gas) a x Cl C12 0 sym. stretch 631 C 630.7 VS

(solid)

v-l C12 0 deform 296 C 296.4 W

(solid)

&i Vi CFO anti, stretch 686 C 685.9 S

References

[1] IR.

[2] IR.Th.

[3] IR.Th.

,

G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York. 1945), and the references

cited there. K. Hedberg, J. Chem. Phys. 19, 509 (1951). M. M. Rochkind and G. C. Pimentel, J. Chem. Phys. 42, 1361 (1965).

8
Molecule: Silyl fluoride SiH3 F No. 122

Symmetry C3v Symmetry number cr=3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

crrr

1 cm~ l (Gas)

ai V\ SiH3 sym. stretch 2206 D 2206

V-1 SiH3 sym. deform 990 C 990 S

V-i SiF stretch 872 B 872 M

e vA SiH3 deg. stretch 2196 C 2196 M

v5 SiH3 deg. deform 956 C

a 956 M

v& SiH3 rock 728 B 728.1 M

a The band center was re-estimated by Duncan on the basis of the data by Newman, et al. 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 SiH3 Cl No. 123

Symmetry C3v Symmetry number (7=3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~x (Gas)

at V\ SiH3 sym. stretch 2201 D 2201

v2 SiH3 sym. deform 949 D 949

v-i SiCl stretch 551 C 551 S

e VA SiH3 deg. stretch 2195 B 2195 S

V5 SiH3 deg. deform 954 B 954.4 S

v6 SiH3 rock 664 B 664.0 M

References

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

[2] IR. A. Monhls, Compt. Rend. 236, 795 (1953).

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

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

9
Molecule: Silyl bromide SiH3 Br No. 124

Symmetry C3V Symmetry number cr = 3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas)

CL\ V\ SiH3 sym. stretch 2200 D 2200

v-i SiH3 sym. deform 930 C 930 S

V3 SiBr stretch 430 C 430 M

e Va SiH3 deg. stretch 2196 C 2196 S

Cs SiH3 deg. deform 950 B 950.4 S

V(i SiH3 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, Spectroehim. Acta 20, 1807(1964).

Molecule: Hydrogen sulfide H2 S JVo. 125

Symmetry C2V Symmetry number cr= 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

«i V\Vo SH> sym. stretch 2354 A

cm~ l (Gas)

2353.9

cm~x

SH> deform 1183 A 1182.7

fti Vi SH? anti, stretch 2615 A 2614.6

References

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

[2] IR. H. C. Allen, Jr., L. R. Blaine, E. K. Plyler, and P. C. Cross, J. Chem. Phys. 25, 1132 (1956).

10
Molecule: Hydrogen sulfide-eG D2 S No. 126

Symmetry C2V Symmetry number cr= 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr x cm-1 (Gas) (Solid)

Cl\ V\ SDo sym. stretch 1892 C 1892 1832

V-z SD? deform 855 C 855

6, V?, SD> anti, stretch 1900 C 1900 1853

Reference

[1 1 R.IR. J. B. Lohman. F. P. Reding, and F. Horing, J. Chem. Phys. 19, 252 (1951).

Molecule: Sulfur hexafluoride SF« No. 127

Symmetry Oh Symmetry number a=24

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

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

«i g V\ SF stretch 772 C ia 772.4 (10)

eg Vz SF stretch 642 C ia 642 (2) (liquid)

Au Vz SF stretch 932 C 932 ia Va FSF deform 613 C 613 ia hg Vh FSF deform 522 C ia 522 (2) (liquid)

flu FSF deform 344 E ia ia OC {v2 + Va, + ^«).

2

References

[1J R. D. M. Yost. C. C. Steffens, and S. T. Gross. J. Chem. Phys. 2, 311 (1934).

[2] IR. J. Gaunt, Trans. Faraday Soc. 49, 1122 (1953).

11
Molecule: Germanium tetrachloride GeCl4 No. 128

Symmetry Td Symmetry number <x= 12

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

Oleh

V\

V-i VzV4

GeCh sym. stretch

GeCl4 deg. deform

GeCl4 deg. stretch

GeCl4 deg. deform.

396 C

134 C

453 C

172 C

cmrx cm-1 (Liquid)

396 (10)

134 (6) 453 (1)

172 (6)

References

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

[2] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London) A2 40, 499 (1957).

Molecule: Germanium tetrabromide GeB No. 129

Symmetry Td Symmetry number cr = 12

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm^ 1 (Liquid) a i V\ GeBr4 sym. stretch 235 C 235

e l>2 GeBr4 deg. deform 79 C 79

JU* Vi GeBr4 deg. stretch 327 C 327

V4 GeBr4 deg. deform 112 C 112

Reference

[1] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London) A240, 499 (1957).

12
Molecule: Hydrogen selenide H^Se No. 130

Symmetry C2V Symmetry number a=2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas)

at V\ Seti> sym. stretch 2345 B 2344.5 S

V-1 SeH2 deform 1034 A 1034.2 S

hr V3 SeH> anti, stretch 2358 B 2357.8 S

References

[1] IR.

[2] IR.Th.

G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York 1945) and the references

cited there.

E. D. Palik, J. Mol. Spectry. 3, 259 (1959).

Molecule: Hydrogen selenide-t/i HDSe No. 131

Symmetry Cs Symmetry number a — 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr x cm-1

(Gas)

/ a V\ SeH stretch 2352 C 2352

v-i SeD stretch 1691 C 1691

V3 SeHD deform 912 C 912

References

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

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

Gottingen, Heidelberg (1951).

13

280-465 0 - 68-3
Molecule: Selenium hexafluoride SeFfi No. 132

Symmetry Oh Symmetry number cr= 24

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

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

dig V\ SeF stretch 708 C ia 708.0 (10) e9 V-i SeF stretch 662 C ia 662 (2)

(liquid)

flu V-i SeF stretch 780 C 780 ia c4 FSeF deform 437 C 437 ia fcg Vb FSeF deform 405 C ia 405 (2)

(liquid)

flu C6 FSeF deform 260 E ia ia OC (Vb + C6 , Vo + Vsf.

References

[1] R. D. M. Yost, C. C. Steffens, and S. T. Gross, J. Chem. Phys. 2, 311 (1934).

[2] IR. J. Gaunt, Trans. Faraday Soc. 49, 1122 (1953).

Molecule: Tin (IY ) chloride SnCl4 No. 133

Symmetry Td Symmetry number cr— 12

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

Ol

eh '

ClVo

V-i Va

SnCR sym. stretch

SnCl4 deg. deform

SnCLi deg. stretch

SnCI4 deg. deform

366 C

104 C

403 C

134 C

cmrx cm-1 (Liquid)

366 (10)

104 (5)

*403 (6) 134 (6)

References

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

[2] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London) A240, 499 (1957).

14
Molecule: Tin (IV) bromide SnBr4 No. 134

Symmetry Td Symmetry number cr = 12

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

ffi eh

V\

V-l

V-i Va

SnBr4 sym. stretch

SnBr4 deg. deform

SnBr4 deg. stretch

SnBr4 deg. deform

220 C

64 C

279 C

88 C

cm~x cm~l (Liquid)

220 (4) 64 (2)

279 (3)

88 (4)

References

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

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

[3] R. D. A. Long, T. V. Spencer, D. N. Waters, and L. A. Woodward, Proc. Roy. Soc. (London) A240, 499 (1957).

Molecule: Hydrogen cyanide HCN No. 135

Symmetry Cxv Symmetry number cr= 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm^1 (Gas) (Liquid)

cr+ Vl CH stretch 3311 A 3311.4 S 3313 W

P‘2 C = N stretch 2097 A 2096.8 2089 S

7r Vz HCN bend 712 A 711.9 VS 712 W

References

[1] R. Landolt-Bdrnstein, “Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik”, Berlin. Giittingen, 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. Spectry. 12, 45 (1964).

15
Molecule: Hydrogen cyanide-di DCN No. 136

Symmetry CooV Symmetry number cr = 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

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

cr+

V\ CD stretch 2630 A 2630.3 2630

Vi C = N stretch 1925 A 1925.3 1906

77 V-i DCN bend 569 A 569.1 569

References

[1] R.

[2] IR.

Landolt-Bbrnstein, “Zahlenwerte und Funktionen aus Physik, Chemie, Astronomie, Geophysik und Technik”. Berlin,

Giittingen, Heidelberg (1951). H. C. Allen, Jr., E. D. Tidwell, and E. K. Plyler, J. Chem. Phys. 25, 302 (1956).

Molecule: Formic acid HCOOH (gas) No. 137

Symmetry Cs Symmetry number cr= 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm

~ 1 a' V\ OH stretch 3570 D 3570 M

V-z CH stretch 2943 A 2942.8 M

v3 C = O stretch 1770 C 1770 VS

V\ CH bend 1387 C 1387 VW

Vo OH bend (vs) 1229 C 1229 W

V6 CO stretch (r>5 ) 1105 A 1105.3 S

v7 OCO bend 625 C 625 M

a" V8 CH bend 1033 B 1033 W

V9 CO 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).

16
Molecule: Formic acid-ef2 DCOOD (gas) No. 138

Symmetry Cs Symmetry number cr= 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm cm~l

a' V\ OD stretch 2632 A 2632 W

V-1 CD stretch 2232 A 2231.8 M

Pi C = O stretch 1742 C 1742 VS

v4 CD bend 945 B 945 M

Ps OD bend 1040 A 1040 W

vs CO stretch 1171 B 1171.3 S

Vi OCO bend 558 C 558 W

a" v* CD bend 873 C 873 W

Vi) CO torsion 491 C 491 W

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).

Molecule: Fluoroform CHF3 No. 139

Symmetry C,3 v Symmetry number cr = 3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

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

ai Vi CH stretch 3036 C 3036 S 3062 S, p

79o C.F-; sym. stretch 1117 C 1117 VS, p

Vs CF3 sym. deform 700 C 700 M 697 S, p‘

e V4 CH bend 1372 C 1372 M 1376 S, dp

Vs CF3 deg. stretch 1152 C 1152 VS 1160 W, dp

P> CF3 deg. 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).

17
Molecule: Chloroform CHC13 No. 140

Symmetry C3v Symmetry number cr= 3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

d\ Pi

l>2 CH stretch 3034 B

cm

~ 1 (Gas)

3034.1 M

cm-1 (Gas)

3030 W

CC.I3 sym. stretch 680 B 680 S 672 S

P3

V4

C.C.I3 sym. deform 363 C 366 363 M

e CH bend 1220 B

(liquid)

1219.7 VS 1217 W

Vo C.C. 1 .} derr stretch 774 B 774.0 VS 760 W

Pa (

' (' |.

; Heo Heform 261 B 260 261 W

(liquid)

References

[1]

R. J. R. Nielsen and N. E. Ward. J. Chem. Phys. 10, 81 (1941).

12] 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. Am. Chem. Soc. 73, 1431 (1951).

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

[5] IR. I. Suzuki, unpublished work.

Molecule: Chloroform-eG CDC13 No. 141

Symmetry C.3 V Symmetry number cr= 3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

ai Vi

l>2 CD stretch 2266 B

cm-1 (Gas)

2266 W

cm-1 (Liquid)

2255 (2) p

649 (7) p

369 (9) p

908 (1) dp

649 (7) dp

262 (10) dp

CCI3 sym. stretch 659 B 658.5 S

V3

V4 Vo

CCl-j sym. deform 369 C 366 W

e CD bend 914 B

(liquid)

913 9 VS

CCI3 deg. stretch 749 B 748.5 VS

Pa i CCI5 deg. 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] R.IR, 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 work.

18
Molecule: Bromoform CHBr3 No. 142

Symmetry C3 V Symmetry number cr= 3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm

(Gas) (Liquid)

d\ V\ CH stretch 3042 B 3042 M 3017 (1) p

V2 CBr3 sym. stretch 541 B 541 M 540 (4) p

V\i CBr3 sym. deform 222 C 222 (10) p

e V4 CH bend 1149 B 1149 VS 1143 (2) dp

vh CBr3 deg. stretch 669 B 669 VS 655 (2) dp

CBr3 deg. 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).

Molecule: Bromoform-rf, CDBr.j No. 143

Symmetry C3v Symmetry number <x= 3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~x (Liquid) (Liquid)

at V\ CD stretch 2251 C 2251 M 2247 (4) CBr3 sym. stretch 520 C 521 M 519.3 (7) V3 CBr3 sym. deform 222 C 221 6 (10)

f 858 VS 856.5 (3)1 e V4 CD bend 850 D

| 844 VS 840 (3) j 1 R (v3 + v5 ). CBr3 deg. stretch 632 C 632 VS 628.5 (5) Vs CBr3 deg. 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 work.

19
Molecule: Acetylene C2 H2 No. 144

Symmetry D* h Symmetry number a = 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

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

V\ CH stretch 3374 C ia 3373.7 S

v-i CC stretch 1974 C ia 1973.8 VS

f 3294.9 1 (T + u Vi CH stretch 3289 B FR (r2 +V4 + V5 ). u 1 3281.9 J

TTy V4 CCH deform 612 C ia 1 611.8 VW

TTu Vo CCH deform 730 A 730.3

References

[1] R. G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New \ork, 1945) and references 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. Am. 51, 1219 (1961).

[4] IR. E. K. Plyler. E. D. Tidwell, and T. A. Wiggins, J. Opt. Soc. Am. 53, 589 (1963).

[5] IR. W. J. Lafferty and R. J. Thibault, J. Mol. Spectry. 14 , 79 (1964).

[6] IR. J. F. Scott and K. N. Rao, J. Mol. Spectry. 16, 15-23 (1965).

[7] IR. J. F. Scott and K. N. Rao, J. Mol. Spectry. 18, 152 (1965).

[8] IR. J. F. Scott and K. N. Rao, J. Mol. Spectry. 18, 451 (1965).

[9] IR. J. F. Scott and K. N. Rao, J. Mol. Spectry. 20, 438 (1966).

Molecule: Acetylene-cG C2 HD No. 145

Symmetry C^ v Symmetry number a~ 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm" 1 (Gas)

a

+

V\ CH stretch 3336 A 3335.6

v-i CC stretch 1854 A 1853.8

Vi CD stretch 2584 A 2583.6

IT V\ CH bend 519 C 518.8 S

V-o CD bend 683 C 683 S

References

[1] 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) A234, 306 (1955).

[3] IR. H. C. Allen. Jr., E. D. Tidwell, and E. K. Plyler, J. Am. Chem. Soc. 78, 3034 (1956).

[4] IR. W. J. Lafferty, E. K. Plyler, and E. D. Tidwell, J. Chem. Phys. 37, 1981 (1962).

20
Molecule: Acetylene-cG C2 D2 No. 146

Symmetry Dxh Symmetry number a~ 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

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

<*g V\ CD stretch 2701 C ia 2700.5 S

Vz CC stretch 1762 C ia 1762.4 S

< V-A CD stretch 2439 A 2439.3

7Tq Vi CCD deform 505 C ia OC (v4 + V5). 1

TTU r5 CCD deform 537 A 536.9

References

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

[2] IR. J. Overend and H. A. Thompson, Proc. Roy. Soc. (London) A232, 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. Am. 52, 656 (1962).

Moleeule: Fluoroacetylene HCCF No. 147

Symmetry Cxv Symmetry number <r= 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm~l (Gas)

cr’ V\ CH stretch 3355 B 3355 VS

Vz C = C stretch 2255 B 2255 VS

Va CF stretch 1055 B 1055 VS

n Vi CCH deg. deform 578 B 578 VS

va CCF deg. deform 367 B 367 M

References

[1] IR. W. J. Middleton and W. H. Sharkey, J. Am. 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).

21
Molecule: CMoroacetylene HCCC1 ]\0# 148

Symmetry Cxv Symmetry number a= 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

rm~l cm~l (Gas)

cr

+ V\ CH stretch , 3340 B 3340 VS

v-i C = C stretch 2110 B 2110 VS

V3 CC1 stretch 756 B 756 VS

7T Va CCH deg. deform 604 B 604 S

C.5 CCC1 deg. deform 326 B 326 W

References

[1] IR. W. J. Middleton and W. H. Sharkey, J. Am. 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).

Molecule: Bromoaeetylene HCCBr No. 149

Symmetry Cxv Symmetry number cr = 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~ l (Gas)

cr + Cl CH stretch 3325 B 3325 VS

V-1 C = C stretch 2085 B 2085 VS

V'i CBr stretch 618 C 618 VS SF (m).

77 Va CCH deg. deform 618 C 618 VS SF (n3 ). V5 CCBr deg. deform 295 B 295 W

References

[1] IR. W. J. Middleton and W. H. Sharkey, J. Am. 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).

22
Molecule: Methyl isocyanide CH.jNC No. 150

Symmetry C3v Symmetry number <x = 3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

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

a\ V\ CH3 sym. stretch 2966 B 2965.8 M 2951 S

V-2 N = C stretch 2166 B 2166.0 M 2161 S

v3 CH3 sym. deform 1429 D 1429 1414 M

Va CC stretch 945 B 944.6 M 928 M

e Vr, CH3 deg. stretch 3014 B 3014.3 S 3002 W

V(i CH3 deg. deform 1467 B 1466.9 S 1456 W

V7 CH3 rock 1129 B 1129.3 S

Vs CNC bend 263 C 263 W 290 S

References

[1] R.IR. 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 Spectroscopy,

C204 (Tokyo, 1962).

[5] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

Molecule: Methyl isocyanide-d3 CD3 NC No. 151

Symmetry C3v Symmetry number <x= 3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm -1 (Gas) ai V\ CD3 sym. stretch 2251 B 2250.6 W

V2 N= C stretch 2165 B 2165.0 W

v3 CD3 sym. deform 1117 B 1117.4 W

Va CC stretch 877 B 876.7 M

e v-0 CD3 deg. stretch 2263 B 2262.9 S

Va CD3 deg. deform 1058 B 1058.2 S

v7 CD3 rock 900 B 900.1 S

Vs CNC hpnd 249 C 248.9 OC {v-2 + V3 ).

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).

23
Molecule: Acetic acid CH3COOH (gas) No. 152

Symmetry Cs Symmetry number a — 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1

a' V\ OH stretch 3583 B 3583 M

V2 CH.s deg. stretch 3051 B 3051 VW

vs GH3 sym. stretch 2944 B 2944 VW

VA C = 0 stretch 1788 B 1788 VS

Vb CHj deg. deform 1430 C 1430 sh SF {via). r6 CH3 sym. deform. (v7 , vs)-.- 1382 B 1382 M

v7 OH bend, (vs, ve) 1264 B 1264 M

Vs CO stretch. (1/7, v^) 1182 B 1182 S

r9 CH3 rock 989 B 989 M

V10 CC stretch 847 B 847 W

rn OCO deform 657 B 657 S

vvi COO deform 581 B 581 M

a" Pi 3 CH3 deg. stretch 2996 B 2996 VW

V\4 CH3 deg. deform 1430 C 1430 sh SF (r5 ). Pl5 CH3 rock 1048 B 1048 W

Pl6 COO deform 642 B 642 S

Vn CO torsion 534 B 534 M

Vis CC torsion 93 D CF. 3

References

[1] IR. W. Weltner, J. Am. 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 work.

24
Molecule: Acetic acid-</i CH3COOD (gas)

Symmetry Cs Symmetry number cr= 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm

~ 1 a' V\ CH3 deg. stretch 3039 B 3039 VW

Vi CH3 sym. stretch 2952 B 2952 VW

Vz OD stretch 2642 B 2642 M

vA C = 0 stretch 1775 B 1775 VS

VN C.Hj dep. deform 1440 C 1440 sh SF {vi4 ).

4*6 CH3 sym. deform. (r8 ) 1383 B 1383 S

Vi CO stretch, (vs) 1270 B 1270 S

v% CH3 rock 990 D 990 sh

Vs OD bend 955 B 955 S

CC stretch 840 B 840 W

vn OCO deform 609 B 609 M

V12 COO deform 543 B 543 M

a” Viz CH3 deg. stretch 2997 D 2997 VW

V\A CH3 deg. deform 1440 C 1440 sh SF (r15 ). Viz CH3 rock 1052 B 1052 W

Via COO deform 603 B 603 M

V\7 CO torsion 415 B 415 M

Vis CC torsion 93 1) CF. 3

References

[1] IR. W. Weltner, J. Am. 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 work.

25
Molecule: cis-1 ,2-Difluoroethylene CHFCHF No. 154

Symmetry C2 V Symmetry number cr = 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~l cm-1 (Gas) ax V1

( stretch 3135 D 3135 W SF (r8 ). Vo C = C stretch 1715 C 1715 S

v3 CH bend 1266 C 1266 S

V4 CF stretch 1014 C 1014 S

V5 CF bend 255 D 255 W

a2 Va CH bend 866 E ia CF. a

V7 CC torsion 482 E ia CF.b

6, TJq CH strotob 3135 D 3135 W SF (i/O.

Vy CH bend 1376 C, 1376 S

VU) CF stretch 1127 C 1127 VS

Vu CF bend 768 B 768 S

62 V12 CH bend 756 B 756 S

a

b

Calculated from a product rule.

Calculated by assuming - ~u

- 7 ^s ^ v7 (trans)

Vrzjcis-dx) vri(trans-di)

v7 (cis-do ) v7 {trans-d2)

References

[1] IR. R. N. Haszeldine and B. R. Steele, J. Chem. Soc. (London) 1957, 2800 (1957).

[2] IR. H. G. Viehe, Chem. Ber. 93, 1697 (1960).

[3] IR. N. C. Craig and E. A. Entemann, J. Chem. Phys. 36, 243 (1962).

26
Molecule: cis-1 ,2-Difluoroethylene-f/i CHFCDF No. 155

Symmetry C, Symmetry number cr = 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

S cm-1 cm-1 (Gas)

a' P\ CH stretch 3125 D 3125 W

l>2 CD stretch 2364 D 2364 W

V:i C = C stretch 1692 C 1692 S

Pa CH bend 1330 C 1330 S

V5 CF stretch 1167 C 1167 VS

Pti CF stretch 1033 C 1033 VS

v- ( 'D bend 889 B 889 M

Ph CF bend 757 B 757 S

V<) CF bend 255 1) 255 W rr a Pu) CH bend 801 B 801 M

Pit CD bend 633 B 633 M

P12 CC torsion 469 B 469 W

Reference

[1] IR. N. C. Craig and E. A. Entemann, J. Chem. Phys. 36, 243 (1962).

Molecule: cis-1 ,2-Difluoroethylene-r/2 CDFCDF No. 156

Symmetry C2V Symmetry number cr = 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm cnr 1 (Gas)

(i\ p\p> CD stretch 2320 D 2320 W SF (r8 ). C = C stretch 1675 C 1675 S

P:\ CF stretch 1054 C 1054 S

P4 CD bend 847 B 847 M

P* CF bend 255 D 255 W

a> CD bend 656 E ia CF. a

Pj CC torsion 459 E ia CF. b

hi v# CD stretch 2320 D 2320 W SF (*/,). p» CF stretch 1225 C 1225 VS

P\0 CD bend 937 B 937 M

P\ 1 CF bend 748 B 748 S

bz Pn CD bend 597 B 597 M

a

b

Calculated from a product rule. r7 ( cis)

Calculated by assuming

^

- vn{cis-d\) vdcis-d-i)

v\t{trans-d\ ) p-(trans-d >

Reference

[1] IR. N. C. Craig and E. A. Entemann. J. Chem. Phys. 36, 243 (1962).

27
Molecule: 1 ,1-Diehloroethylene CH2 CCI2 No. 157

Symmetry C2V Symmetry number <x = 2

Sym.

class No.

Approximate

type! of mode

Selected

value of

frequency

Infrared Raman Comments

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

G!l V\ CH> sym. stretch 3035 D

[3035 W

{(CCC soln.)

3035 VS, p

V> CC stretch 1627 C 1627 VS 1616 VS. p

V‘.i CH> scissors 1400 c 1400 M 1391 M, p

VA CC12 sym. stretch 603 c 603 VS 601 VS, p

C( 4> scissors 299 c 299 W 299 S, p

a> Vu CC torsion 686 D ia 686 M, dp

6 , v- CH> anti, stretch 3130 D

(3130 W

[(CCC soln.) J3130

S, dp

Vh CH> rock 1095 C 1095 VS 1088 VW

CC12 anti, stretch 800 B 800 VS 788 M, dp

vU) CCL rock 372 C 372 M 375 S, dp

62 Vu CH> wag 875 B 875 S 874 W

Vv> CCI2 wag 460 B 460 S 458 M, dp

References

.[1] IR. H. W. Thompson and P. Torkington. Proc. Roy. Soc. (London) A184, 21 (1945).

[2J R. P. Joyner and G. Glocker. J. Chem. Phys. 20 , 302 (1952).

[3] IR.Th. T. Shimanouchi and S. Shimizu, unpublished work.

Molecule: 1 ,1-Diehloroethylene-di CHDCCI2 No. 158

Symmetry Cs Symmetry number cr= 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ l cm~ x (Gas)

(3082 W

a V\ CH stretch 3082 D

[(CCL soln.)

(2288 W

v> CD stretch 2288 D

[(CCL soln.)

V:\ CC stretch 1585 C 1585 S

Va CHD scissors 1280 C 1280 M

V:, CHD rock 999 C 999 VS

Ch CCL anti, stretch 741 C 741 S

Vi CCI2 sym. stretch 590 C 590 VS

C8 CCL rock 348 C 348 W

LAj Cl Jo 306 E CF. 1 n a Cm CHD wag 819 B 819 S

Vu CC torsion 555 C 555 W

V\2 CCL wag 444 B 444 M

Reference

.11] IR.Th. T. Shimanouchi and S. Shimizu, unpublished work.28
Molecule: l,l-Dichloroethylene-cZ2 CD2 CCI2 No. 159

Symmetry C2V Symmetry number a — 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cmr x cm-1 (Gas)

f 2262 W

at pi CD2 sym. stretch 2262 D

{(CC14 soln.)

p> CC stretch 1565 C 1565 VS

CD> scissors 1039 E CF. 1

Pa CCI2 sym. stretch 580 C 580 VS

CC1 > scissors 305 E CF. 1

a-i Pd CC torsion 488 E CF.

1

I 2380 W

b\ Pi ( ’D> anti, stretch 2380 D

UCCE soln.)

Ph CD> rock 988 C 998 VS

Pa CCI2 anti, stretch 697 C 697 S SF(vn)-

PlO CC12 rock 327 C 327 M

62 V\ 1 CD> wag 697 C 697 S SFM.

Pvi CCL wag 439 B 439 S

Reference

[1]

IR.Th. T. Shimanouchi and S. Shimizu, unpublished work.

Molecule: Methylacetylene CH:i CCH No. 160

Symmetry C:!v Symmetry number a= 3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm_1 cm~x (Gas) (Liquid)

a\ pi CH stretch 3334 C 3334 3305 M

f 2941 M ) P'2 CH;j sym. stretch 2918 E

\ 2881

2941 VS, p ER ( P2 + 2iz7 ).

2

P:i C = C stretch 2142 A 2142.2 M 2142 VS, p

V i CH3 sym. deform 1382 D 1382 S, dp

Pb C = C stretch 931 C 930.7 W 930 S, p*

(gas)

e Pd CH.i deg. stretch 3008 A 3008.3 M 2971 M

Pi CH.i deg. deform 1452 B 1452 M 1448 M

Ph CH:i rock 1053 A 1052.5 W 1035 VW

Pi) CCH deform 633 C 633 S 643 S, dp

Pm CCC deform 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).

29
Molecule: Methylacetylene-l-eC CH3 CCD ]\o. 161

Symmetry C3V Symmetry number cr— 3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

a i

e

V\

V-Z

Vi

Vi

V-o V6V7 Vs

v»

Vio

CD stretch

CH.i sym. stretch

C = C stretch

CH.-j sym. deform

C — C stretch

2617 B

2920 E

2 2008

1378 E

886 E

3009 B

1454 B

1051 B

498 B

314 B

cm~x (Gas)

2616.8 S

f 2941.0 M

1 2881.0 M

1378 W

cm~x

} FR(p, + 2n7

).'

OV(r7). CF. 1 CH3 deg. stretch

CH3 deg. deform

CH-{ rock

CCD deform

CCC deform

3008.9 M

1453.5 M

1051.0 W

497.5 S

314 M

References

[1] IR. R. J. Grisemthwaite and H. W. Thompson, Trans. Faraday Soc. 50, 212 (1954).

[2] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

Molecule: Methylacetylene-3,3,3-ef3 CDjCCH No. 162

Symmetry C3V Symmetry number cr — 3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ x cm~ x (Gas)

a\ V\ CH stretch 3336 A 3335.8 S

( 2121.0 M ) v> CD S sym. stretch 2110 E 1 9077 0 M ER(^2 + 2p7 ).-

v-i C = C stretch 2142 A 2142.0 M

J

Vi CD.j sym. deform 1115 B 1115 M

V-, C — C stretch 830 B 830 W OV. 1 e Vti CD-{ deg. stretch 2235 A 2234.9 M

V: CD.{ deg. deform 1048 A 1048.2 M

Vx CD3 rock 835 A 835.4 W OV. 1

Vi) CCH deform 633 B 633 S

VH) CCC deform 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).

30
Molecule: Methylacetylene-dh CD3 CCD No. 163

Symmetry C3V Symmetry number cr= 3

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

a, V\ CD stretch 2616 A

cm~ x (Gas)

2616.3 VS

|

2121 M

cm~ x

v-> CD3 sym. stretch 2110 E \ FR {v2 + 2 ^7). 2

1S;1 C = C stretch 2008 A

{ 2077 M

2008.4 W

1110.1 M

1

V CD { sym. deform 1110 A

v:> C — C stretch 810 E CF. 1 e Vv, CD3 deg. stretch 2235 A 2234 8 M

P7 CD) deg. deform 1048 A 1048 2 M

V# CD3 rock 834 A 834.4 W

492 VS

294 M

V<) CCD deform 492 B

V\0 CCC deform 294 B

References

[1] IR. H. T. Christensen and H. W. Thompson, Trans. Faraday Soc. 52, 1439 (1956).

[2] Th. J. L. Duncan, Spectrochim. Acta 20, 1197 (1964).

31
Molecule: Propane-2,2-do CH3CD2CH3 No. 164

Symmetry C2 V Symmetry number cr = 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm -1 cm -1 (Gas) ax V\Vo CH3 Hop", stretch 2974 C 2974 S SF ( 1

^ 15 ). CH3 sym. streteh 2883 C 2883 S SF

Pi CD) sym. stretch 2141 C 2141 S

Va CH3 deg. deform 1459 C 1459 S

vh CH3 sym. deform 1392 B 1392 M

P; CH3 rock 1166 E 1166 W

v- CD> scissors 1064 B 1064 M

Vs CC stretch 843 C 843 W

7JU CCC deform 362 E CF. 5

GTT., rlecr streteh 2956 E ia OC (vxs + r

, io). 4 ^lO PH., riper Hpform 1453 E ia CF. 5 v \

GIT., rock 1083 E ia OC (^16+ Cl-)). 4

1/ 12 CD> twist 777 E ia CF. 5 ^13 PH, tnrsinn 208 E ia OC (Ci8 - C14).4

bx

V14 CH3 deg. stretch 2974 C 2974 S SF (ci). Vui CH-j sym. stretch 2883 C 2883 S SF (^2 )- Vl7 CH3 deg. deform 1461 C 1461 S

Vjs CH3 sym. deform 1374 B 1374 S

Vm CC stretch. + CD2 wag

1203 B 1203 S

V20 CH3 rock. + CC stretch.... 964 C 964 W

Vox CD) wag. + CH3 rock 829 C 829 W

bi V02 CH3 deg. stretch 2963 C 2963 S

V03 CD? anti, stretch 2182 C 2182 S

V04 CH3 deg. deform 1476 C 1476 S

Vob CH3 rock 1146 C 1146 W

Vox; CD) rock 622 B 622 S

V‘>7 CH-j torsion 222 E CF. 5

References

[1] IR. H. L. McMurry and V. Thronton, J. Chem. Phys. 18, 1515 (1950).

[2] IR. H. L. McMurry and V. 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 work.

32
Molecule: Propane- 1 ,1 ,1-cG CH3 CH2 CD;i No. 165

Symmetry Cs Symmetry number a —

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm-1 (Gas)

a' V\ CH3 deg. stretch 2966 C 2966 S SF (vn).

v-l CH3 sym. stretch 2900 E CF. 2

Vi CH2 sym. stretch 2882 C 2882 M

V4 CD3 deg. stretch 2225 C 2225 S

V5 CD3 sym. stretch 2075 C 2075 S

C.H., scissors 1461 D 1461 S SF (U20)•

v-i CH3 deg. deform 1460 D 1460 S

Vs CH3 sym. deform 1383 C 1383 S

v» CH2 wag 1332 C 1332 S

Vio CC stretch. + CD3 1132 C 1132 M

sym. deform.

Vn CH3 rock + CC 1101 C 1101 S

stretch.

V\ 2 CD3 deg. deform 1062 C 1062 S

Vl3 CD3 sym. deform. + CC 999 D 999 W

stretch.

V\4 CC stretch. + CD3 rock.. 846 C 846 M

V\1 CD3 rock. + CC stretch... 750 B 750 M

Vis CCC deform 339 E CF. 2

a" CH3 deg. stretch 2966 C 2966 S SF (vi).

Vis CD> anti, stretch 2935 C 2935 S

Vui CD3 deg. stretch 2214 S 2214 S

CH3 deg. deform 1461 D 1461 S SF (p6)- V21 CH2 twist 1285 D 1285 W

V-22 CH.s rock 1129 C 1129 M

V21 CD3 deg. deform 1063 C 1063 S

V24 CH2 rock 831 B 831 M

V25 CD3 rock 660 D 660 W

l>26 CHj torsion 216 E CF. 2 V27 CD3 torsion 161 E CF. 2

References

[1] IR. J. N. Gayles, Jr. and W. T. King, Spectrochim, Acta 21, 543 (1965).

[2] Th. T. Shimanouchi and T. Ueda, unpublished work.

33
Molecule: Propane-1 ,1 ,1 ,3,3,3 -</6 CD3 CH2 CD3 No. 166

Symmetry C2V Symmetry number cr = 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm -1

at V\ CH> sym. stretch 2883 B 2883 S

VI CD3 deg. stretch 2225 C 2225 S SF (c-vs). v% CD3 sym. stretch 2091 C 2091 S SF (i'ig). Va CH2 scissors 1467 B 1467 S

Vo CD3 sym. deform 1098 E CF. 4 Vq CD3 deg. deform 1066 C 1066 VS SF ( 109). V7 CD3 rock 962 E 962 VW

Vx CC stretch 744 D 744 W

Va CCC deform 315 E CF. 4 V10 CD3 deg. stretch 2222 E ia CF. 4

V\\ CH2 twist 1257 E ia CF. 4 V\o CD3 deg. deform 1052 E ia CF. 4 CD3 rock 700 E ia CF. 4

V\A CD3 torsion 142 E ia OC ( V 1 1 Vo 1

1^21 — 2 ci 4 ) 3 br Cl5 CDs deg. stretch 2227 C 2227 S

V\e CD3 sym. stretch 2091 C 2091 S SF (v3). V\7 CH> wag 1331 B 1331 M

Vl 8 CC stretch 1131 A 1131 S

Vv) CD3 deg. deform 1066 C 1066 VS SF (I'e). V20 CD3 sym. deform 920 E 920

v21 CD3 rock 725 B 725 S

b2 C22 CH> anti, stretch 2929 B 2929 VS

C'>3 CD3 deg. stretch 2225 C 2225 S SF (

1^ 2 ). V-2 A CD3 deg. deform 1087 C 1087 S

V-Zh CH> rock 1032 E CF. 4 C2 6 CD3 rock 640 C 640 S

V-Z7 CD3 torsion 173 E OC (lA>i + V07

_ . .. ._ — 104).

3

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 work.

34
Molecule: Propane-t/n CD?CD2 CD; ? No. 167

Symmetry C2v Symmetry number cr= 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm-1 cm~l (Gas)

d\ V\ CD;? deg. stretch 2225 C 2225 VS

V-2 CD.? sym. stretch 2122 C 2122 S

Vs CD> sym. stretch 2081 C 2081 S SF (p\e)-

V\v5 CD? sym. deform 1086 D 1086 S SF (i'ih). CD> scissors 1064 D 1064 VS SF (pc P'm). Vq CD3 deg. deform 1064 D 1064 VS SF (r> 5 , rod.

Vi CD3 rock 959 C 959 W

Vh CC stretch 712 C 712 M

lh) CCC deform 313 E CF. 4 a2 V \

CD3 dep- . stretch 2221 E ia CE. 4

V\ i CD3 deg. deform 1064 E ia CF. 4

Wio CD2 twist 945 E ia CF. 4 PlQ CD? rock 659 E ia CF. 4 Vu CD? torsion 143 E ia OC {v\4 + n22 . ^14+ Pm)- 3 6 , V\§ CD? deg. stretch 2224 C 2224 VS SF (p'> 2 ). V\Q CD3 sym. stretch 2081 C 2081 S SF (v3). Vn CC stretch 1203 B 1203 S

V\# CD? deg. deform 1086 D 1086 S SF (v4 ). Vl9 CD3 sym. deform 1068 D 1068 VS

V20 CD> wag 862 D 862 VW

v-n CD;? rock 688 C 688 M

b2 Vo 2 CD? deg. stretch 2224 C 2224 VS SF (v\ 5 ). CD> anti, stretch 2181 E CF. 4

V24 CD? deg. deform 1064 D 1064 VS SF (Vi, I'd. V2 o CD;? rock 949 D 949 W

v-m CD> rock 544 D 544 W

V27 CD3 torsion 172 E OC (v2o "F V-’7 — ^21 ). 3

References

[1] IR. H. L. McMurry and Y. Thronton, 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 work.

35
Molecule: Acetone CH3 COCH3 No. 168

Symmetry C2v Symmetry number cr = 2

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm'1 cm' 1 (Gas) (Liquid) a x Vx CH.j deg. stretch 3018 B 3017.6 S 3005.5 S SF (vi 3).

V-1 CH3 sym. stretch 2944 B 2944 S 2922 VS, p SF (r-i 4). v3 CO stretch 1731 B 1731 VS 1710.5 S,p

V4 CH3 deg. deform 1435 C 1435 S 1430 S

r5 CH3 sym. deform 1364 C 1363.5 VS 1356 W SF (r-ie). CH, rock 1066 C 1066 M, p

v7 CC stretch 787 C 785 W 786.5 VS, p

Vs CCC deform 385 B 385 W 393 W

a> Vix CH3 dec. stretch 2963 E ia CF.4

IJt n CH3 dec. deform 1426 E ia CF.4

V\ i CH3 rock 877 E ia CF.4

I/io CH3 torsion 105 E ia CF.4

bx Vxz CH3 deg. stretch 3018 B 3017.6 S 3005.5 S SF (*,). Vu CH3 sym. stretch 2944 B 2944 S 2922 VS SF (p2 ). ri5 CH3 deg. deform 1410 C 1410 S

rHo svm rlpfnrm 1364 C 1363.5 VS SF (r-s). VX7 CC stretch 1216 B 1215.5 VS 1221 M

Vis CH3 rock..... 891 C 891 M 902.5 W

Vii) ('0 bend 527 B 527 S 530 M

b. V20 CH3 deg. stretch 2970 A 2970.1 S 2967 S

l>2\ CH3 deg. deform 1454 C 1454 S

V'22 CH3 rock 1091 B 1090.5 M

CO bend 484 B 484 W 493 W

V-M CH3 torsion 109 D 109

References

[l] IR.

[2J IR.R.Th.

[3] IR.R.Th.

[4] IR.R.Th.

W. G. Fateley and F. A. Miller, Speetrochim. Acta 18, 977 (1962). P. Cossee and J. H. Schachtschneider, J. Chem. Phys. 44, 97 (1966). G. Dellepiane and J. Overend, Speetrochim. Acta 22, 593 (1966). M. Mikami and T. Shimanouehi, unpublished work.

36
Molecule: Acetone-a,a,o:-ej!.3 CH3 COCD3 No. 169

Symmetry Cs Symmetry number cr— 1

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

a' V\ CH3 deg. stretch 3018 A

cm-1 (Gas)

3017.5 S

cm-1 (Liquid)

3004.5 S

2922 VS, p

2256 S

2141.5 VS,p

v-> CH3 sym. stretch 2922 C

Vz

V4 CD3 deg. stretch 2265 B 2265 MCD3 sym. stretch 2115 E

[2150 VVW |fR (2c9 ). Vb CO stretch 1734 B

[2095 VW

1734 VS

2095.5 S, p

1706 S

1427.5 M

1361.5 VW

1227.5 W

1057.5 W

v$ CH3 deg. deform 1430 B 1430 S

Vi CH3 sym. deform 1365 B 1365 VS

Vs CC stretch 1225 B 1224.5 VS

Vy CD3 sym. deform 1058 C

Vio CH3 rock, (rn) 1021 C 1021 S 1029 5 W

Vn CD3 deg. deform, (pio) 1003 C 1003 M, p

780.5 VW

740 VS, p

504 M

356.5 W

2965 '

V\2 CD3 rock 781 C 781 W

Vn

V\4

CC stretch 740 C 735 W

CO bend 500 B 500 S

a" vn

vn

V\7

Vis vn

v2o V2\

VZ2 V23 V24

CCC deform

CH3 deg. stretch

350 B

2968 B

350 W

2968 S

CD3 deg. stretch 2222 B 2222 M 2217.5 S

CH3 deg. deform 1447 C 1447 S

CH3 rock. {v2 i) CD3 deg. deform

CD3 rock, (piq)

1035 C

1002 C

764 D

1035 S

1002 S

764 M

CO bend 435 B

(solid)

435 W 444 W

CH3 torsion 106 E CF.2 CD? 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 and T. Shimanouchi, unpublished work.

37
Molecule: Acetone-eG

Symmetry C3v CDCOCD3

Symmetry number cr = 2

No. 170

Sym.

class

a 1

a>

b-2

No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

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

V\

V-1 2264 B 2263.5 S SE (r, i 3 )- CD3 sym. stretch 2123 B 2123 W 2108.5 VS. p SF (vu).

Vi CO stretch 1732 B 1732 VS 1700.5 S

V4 CD3 sym. deform 1080 C 1080 M 1088 M, p

Vi CD3 deg. deform 1035 D 1035 M

Vs CD3 rock 887 B 887 W 889 M, p

V7 CC stretch 689 C 689 W 695.5 VS.p

Vs CCC deform 320 B 320 W 331 VW

m, rlc'c <strptrh 2219 E ia CF. 3 rn» Hpcr Hpfnrm 1021 E ia CF. 3 ^10

rf).i rnrk 669 E ia CF. 3

ri)., tnr<sinn 75 E ia CF. 3 V 12 Vn CD3 deg. stretch 2264 B 2263.5 S 2256.5 S SF (vi).

V\4 CD3 sym. stretch 2123 B 2123 W SF (r-i). V\5 CC stretch 1246 B 1246 VS 1248.5 VW

CD3 sym. deform 1036 D 1036 M

vn CD3 deg. deform 1004 C 1004 M 1006 sh

v\s CD3 rock 726 D 726 W

(solid)

V\D CO bend 475 B 475 S 478 W

V-20 CD3 deg. stretch 2227 A 2226.5 S 2222 S

v-n CD3 deg. deform 1050 C 1050 S

V22 CD3 rock 960 C 960 M

V-li CO bend 404 B 404 W 410 VW

V24 CD3 torsion 79 E CF. 3

References

[1J 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 and T. Shimanouchi, unpublished work.

38
Molecule: 1,3-Butadiene CH2 CHCHCH2 Symmetry C2 h Symmetry number a = 2

No. 171

Sym.

class No.

Approximate

type of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ x cm-1 (Gas) (Solid)

&() V\ CH> anti, stretch 3087 D ia 3087 M

V-1 CH stretch 3003 D ia 3003 M

v3 CH2 sym. stretch 2992 D ia 2992 S

IN C = C stretch 1630 D ia 1630 VS

v5 CH2 scissors 1438 D ia 1438 S

v6 CH bend 1280 D ia 1280 S

v7 C — C stretch 1196 D ia 1196 S

Vs ( iHo rock 894 D ia 894 W

Vs CCC deform 512 D ia 512 S

ciu VlO CH bend 1013 B 1013.4 VS ia

i'll CH> wag 908 B 907.8 VS ia

V\2 CH> twist 522 B 522.2 M ia

Vis C — C torsion 162 B 162.3 VW ia bg Via CH bend 976 D ia 976 W

Vis CH2 wag 912 D ia 912 S

V\s CH2 twist 770 D ia 770 VW

bu Vn CH2 anti, stretch 3101 B 3100.6 S ia Vis CH stretch 3055 B 3054.9 S ia

Vis CH2 sym. stretch 2984 B 2984.3 S ia

V-20 C = C stretch 1596 B 1596.0 S ia

V‘2l CH2 scissors 1381 B 1380.7 W ia

V‘2'2 CH bend 1294 B 1294.3 W ia

V-23 CH - rock 990 B 989.7 M ia

V-24 CCC deform 301 B 300.6 VW ia

References

[1] R.

[2] Th.

[3] IR.

[4 1 IR.R.Th.

C. M. Richards and J. R. Nielsen, J. Opt. Soc. Am. 40 , 438 (1950). L. M. Sverdlov and N. V. Tarasova, Opt. Spectry. 9, 159 (1960). R. K. Harris, Spectrochim. Acta 20, 1129 (1964). K. Abe and T. Shimanouchi, to be published.

39

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. provides technical services to promote the use of available technology and to facilitate technological innovation in industry and

government. The principal elements of this Institute are: — Building Research — Electronic Instrumentation — Technical Analysis — Center for Computer

Sciences and Technology — Textile and Apparel Technology Center — Office of Weights and

Measures — Office of Engineering Standards Services — Office of Invention and Innovation —

Office of Vehicle Systems Research — Clearinghouse for Federal Scientific and Technical In- formation 3 — Materials Evaluation Laboratory — NBS/GSA Testing Laboratory.

1 Headquarters and Laboratories at Gaithersburg, Maryland, unless otherwise noted: mailing address Washington. D.C.

20234.

- Located at Boulder, Colorado 80302.

3 Located at 5285 Port Royal Road, Springfield, Virginia 22151.
U.S. DEPARTMENT OF COMMERCE

WASHINGTON, D.C. 20230

POSTAGE AND FEES PAID

U.S. DEPARTMENT OF COMMERC