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Tables of Molecular Vibrational

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NATIONAL BUREAU OF STANDARDS A. V Astin, Director

Tables of

Molecular Vibrational Frequencies

Part 2.

Takehiko Shimanouchi

University of Tokyo

Tokyo, Japan

NSRDS

NSRDS-NBS 11

National Standard Reference Data SeriesNational Bureau of Standards 11

(Category 3 — Atomic and Molecular Properties)

Issued October 1967

For sale by the Superintendent of Documents. L .S. Government Printing Office Washington, D.C. 20402— Price 30 cents
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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. The 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 as- signed 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 co- ordination by NBS. It comprises a complex of data centers and other activities, carried on in

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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 re- views 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 classifications 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

78

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

A. V. Astin, Director.
Contents

Foreword

I. Introduction

II. Tables of vibrational frequencies

Page

iii13

60. Diborane, 10B2 H6 61. Diborane-c^, 10B2 D6

62. Diborane, nB2H6 63. Silicon tetrabromide, SiBr4 64. Silicon tetrachloride, SiCl4 65. Silicon tetrafluoride, SiF4 66. Silane, SiH4 67. Silane-d2 , SiH2D2 68. Silane-<73 , SiHD3 69. Silane-d4 , SiD4 70. Sibcon tetraiodide, Sil4 71. Germane, GeH4 72. Germane-<7i, GeH3D

73. Germane-d2 , GeH2 D2 74. Germane-c/3 , GeHD3 75. Germane-^, GeD4 76. Nitrogen trifluoride, NF3 77. Phosphorus trichloride, PC13 78. Phosphorus trifluoride, PF3 79. Tribromochloromethane, CBr3 Cl.. 80. Dibromodichlorometh&ne, CBr2Cl; 81. Bromotrichloromethane, CBrCl;

82. Dibromomethane, CH^r

83. Dibromomethane-c?i,

84. Dibromomethane-<72 , CD2Br2 85. Chlorobromomethane, CH2 ClBr

86. Chlorobromomethane-di, CHDCIBr 19

87. Chlorobromomethane-<i2 , CD2 ClBr 20

88. Formaldehyde, H2 CO 20

89. Formaldehyde-di, HDCO 21

90. Formaldehyde-d2 , D2 CO 21

91. Methylbromide, CH3Br 22

92. Methylbromide-<i3 , CD3Br 22

93. Methylchloride, CH3 C1 23

94. Methylchloride-d3 , CD3 C1 23

95. Methylfluoride, CH3F 24

96. Methylfluoride-d3 , CD3 Br 24

97. Methyliodide, CH31 25

98. Methyliodide-d3 , CD31 25

99. Methylamine, CH3NH2 26

100. Methylamine-G?2 , CH3ND2 (gas) 27

101. Methylamine-G?3 , CD3 NH2 (gas) 28

102. Methylamine-o?5 , CD3ND2 (gas) 29

103. Methylcyanide, CH3CN 29

104. Methylcyanide- ds , CD3 CN 30

105. Ethylene oxide, C2 H40 30

106. Ethylene oxide-t/4 , C2D40 31

107. Ethylene imine, C2 H5N 32

108. Cyclopropane, C3H6 33

109. Cyclopropane-<76 , C3 D6 34

110. Cyclobutane, C4H3 35

111. Cyclobutane-c^g, C4Dg 36

112. Polyethylene, — (CH2 ) n — 37

113.

Perdeuterated Polyethylene, — (CD2 )n — ... 38

List of Tables

Page5

6

7

8

8

9

9

10

10

11

11

12

12

13

13

14

14

15

15

16

16

17

17

CHDBr2 18

18

19

IV
Tables of Molecular Vibrational Frequencies

Part 2.

T. Shimanouchi

A compilation of vibrational freauencv 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 I published as NSRDS—NBS—6, 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 I. The fundamental frequencies are obtained mainly from the infrared and Raman

spectra. When these are not avialable, other experimental data such as microwave results are taken

into account. The selection of vibrational fundamentals from observed data is based upon careful studies of the spectral data and comprehensive mathematical analyses. These 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: Data, force constants, infrared spectra, modes of vibration, molecular vibrational frequencies, molecular spectra, Raman spectra.

1. 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. These data may also be useful to those

who utilize infrared or Raman spectra as a technique

in analytical chemistry.

This is the second 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 report, which has

been published as NSRDS-NBS 6, contains data for

59 molecules. This second report contains an- other 54 molecules with the serial numbers 60

113. These molecules have been selected from

compounds for which experimental data are

available and normal coordinate treatments have

been made in detail. General comments on the

procedures by which the tables are prepared and

on the explanations of notation and abbreviations

are given in Part 1 (NSRDS-NBS 6). Only the

important notation 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 me 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, A. Hirakawa, I. Suzuki, M. Tasumi, T. Fujiyama, I. Harada, M. Ishii, T. Ueda, H. Yoshioka,

and K. Ishii.

Table 1. Abbreviations for approximate type of mode

stretch. stretching twist. twisting

deform. deformation wag. wagging

rock. rocking bend. bending

sym. symmetric deg. degenerate

anti. antisymmetric

1
Table 2. Uncertainty for the selective values offrequencies

Notation Uncertainty Basis*

A

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

B 1 ~ 3

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

(i) Gas, grating spectrometer, rotational fine structure partly analyzed.

C 3 — 6

(ii) Gas, prism spectrometer, fairly high resolution (e.g., 700 — 1000 cm -1 for

NaCl prism).

(i) Gas, prism spectrometer, low resolution (e.g., 1000 — 2000 cm -1 for NaCl

D 6-15

prism).

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

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

E 15-30

prism).

(ii) Solid, liquid or solution, inaccurate measurement,

(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.

Depolarization degree.

2
II. Tables of Vibrational Frequencies

Pages 5 to 38
'!
Molecule: Diborane 10B2 H6 No. 60

Symmetry D2n Symmetry number cr = 4

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared [6] Raman [ 8] Comments

cm~ 1 cm -1

(Gas) (Gas) ag Vi BH2 sym. stretch 2537 C ia 2537 VS

V 2 BH ring stretch 2110 C ia 2110 S

V3 BH2 scissors 1186 C ia 1186 M

816 S

| v± Ring deform 816 C ia b 820 ( 2) (liquid)

1 CLu Vi, BH2 twist 829 D

a 829 VW ia

big V6 BH ring stretch 1768 C ia 1768 W

V 7 BH2 wag 1044 E ia OC(^5+V7) [ 6]. bin v» BH2 anti, stretch 2625 C 2625 VS ia Vq BH2 rock 955 E ia CF [9]. Vio Ring puckering 368 C 368 S ia

b'2g Vu BH2 anti, stretch 2640 E ia 2640 W, b

V\2 BH? rock 930 E ia OC(l^i0 +^12)[6]. & 2 u Vis BH ring stretch b 1920 E

1882 M

(1992 W) } ^

b*iu V 14 BH? wag 977 C 977 S ia

l> 15 BH2 twist 1012 E ia CF. C bsu V 16 BH2 sym. stretch 2528 C 2528 VS ia

Vn BH ring stretch, and 1606 C 1606 VVS ia

deform.

Vis BH2 scissors 1181 C 1181 VS ia

a Forbidden by the selection rule, observed very weakly, and also confirmed by a combination band.

b Corrected for a presumed shift due to Fermi resonance.

c Expected frequency from vi5 of nB2 H6.

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) A183, 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. Nielsen, 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] Th. T. Ogawa and T. Miyazawa, Spectrochim. Acta 20, 557 (1964).

258-524 0-67 2 5
Molecule: Diborane-d6 No. 61 10B2 D6 Symmetry D2h Symmetry number cr= 4

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared [2] Raman [2] Comments

cm - 1 cm~ l (Gas) (Liquid) ag V\ BD2 sym. stretch a 1860 E ia

1880 VS, p

1833 S, p

|fR(2i/3). V2 BD ring stretch 1511 C ia 1511 VS, p

Vs BD2 scissors 929 C ia 929 p

Va Ring deform 726 C ia 726 VS, p

Vs BD2 twist 592 D » 592 WW ia

OC(l'5 + v7). b 0C(V5 +Vi5). big VG BD ring stretch 1273 C ia 1273 (2) dp

V7 BD2 wag 870 E ia OC(l'5 + V7). bin Vs BD2 anti, stretch 1999 C 1999 VS ia v9 BD2 rock 705 E ia OC(v9 +Vio).

Vio Ring puckering 262 C 262M ia

big V11 BD2 anti, stretch a 1980 E ia

1975 (9) dp

(2000 (5)) dp |FR(^6 + ^15). V\2 BD2 rock 740 E ia OC(^io + j/i 2).

bsu V\s BD ring stretch a 1465 E

1491 M

1459 MS 1

ia FR(^5+ V7).

bin. Via BD9 wag 728 C 728 S ia

bsg V15 BD2 twist 730 C ia 730 (4) dp

bsu Vie BD2 sym. stretch 1845 C

1857 VS

(1799 S) 1

ia FRte + vis).

V17 BD ring stretch, and 1205 C 1205 VVS ia

deform.

Vis BD2 scissors 881 C 881 VS ia

a Corrected for a presumed shift due to Fermi resonance.

b Forbidden, by the selection rule, observed very weakly, and also confirmed by a combination band. References

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

[2] IR. R. R. C. Lord and E. Nielsen, J. Chem. Phys. 19, 1 (1951).

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

[4j Th. T. Ogawa and T. Miyazawa, Spectrochim. Acta 20, 557 (1964).

6
Molecule: Diborane No. 62

Symmetry D2h Symmetry number cr— 4

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared [6] Raman [6], Comments

CL U

big

b\u

b2g

&2u

bzg bzu

Vi BH2 sym. stretch

V2 BH ring stretch

vz BH2 scissors

1^4 Ring deform

V5 BH2 twist

V6 BH ring stretch

Vi BH2 wag

vs BH2 anti, stretch

v9 BH2 rock

Vio Ring puckering vn BH2 anti, stretch V12 BH2 rock

Vi3 BH ring stretch

V14 BH2 wag

Vi5 BH2 twist

Vi6 BH2 sym. stretch vn BH ring stretch, and

deform.

Vis BH2 scissors

2524 C

2104C

1180 C

794 C

829 D

b 1768 E

1035 E

2612 C

950 E

368 C

2591 C

920 E

b 1915 E

973 C

1012 C

2525 C

1602 C

1177 C

cm -

1

(Gas)

iaia

ia

ia

a 829 VW

ia

ia

2612 VS

368 S

ia

ia

1887 M

(1999 W)

973 S

ia

2525 VS

1602 VVS

1177 VS

cm -

1

(Liquid)

2524 (10) p

2104 (10) p

1180 (7) 794 (10) p

ia

1788 (1) dp

1747 (1) dp

ia

ia

ia 2591 (9) dp

1 a

ia 1012 (5) dp

iaia

ia

OC(r5 + r7). a OC(r5 + v9). FR(r5 + 1^9). OC(r5 + v7). OC(v5 + v9). OC(r9 + rio).

OC(ri0 + ^12).

a Forbidden by the selection rule, observed very weakly, and also confirmed by a combination band.

b Corrected for a presumed shift due to Fermi resonance. 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) A183, 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. Nielsen, 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] Th. T. Ogawa and T. Miyazawa, Spectrochim. Acta 20, 557 (1964).

7
Molecule: Silicon tetrabromide SiBr4 No. 63

Symmetry Td Symmetry number cr = 12

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

ai V\ SiBr4 sym. stretch 249 C

cm ~ 1

ia

cm~ 1 (Liquid)

249 (4) p

e V'2 SiBr4 deg. deform 90 C ia 90 (3) h

1

4.

GO SiBr4 deg. stretch

SiBr4 deg. deform

487 C

137 C

487 (1) 137 (3)

References

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

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

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

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

[5] M. Radhakrishnan, Z. Physik. Chem. (Frankfurt) 35, 247 (1962).

Molecule: Silicon tetrachloride SiCl4 No. 64

Symmetry Td Symmetry number cr = 1

2

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

ai V\ SiCl4 sym. stretch 424 C

cm ~ 1

ia

cm -

1

(Liquid)

424 (5) p

e Vi SiCl4 deg. deform 150 C ia 150 (4) h ^3 SiCR deg. stretch 621 C 621 VS 610 (2b)

^4 SiCl4 deg. deform 221 C 221 (4)

References

[1J 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] R. IR. 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) A240, 499 (1957).

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

8
Molecule: Silicon tetrafluoride SiF4 No. 65

Symmetry Td Symmetry number cr= 12

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

ax V\ SiF4 sym. stretch 801 C

cm~ l

ia

cm -1

(Liquid)

800 S

e V-2 SiF4 deg. deform 264 C ia 268 W

h V* SiF4 deg. stretch 1032 B

a 1031.8 S 1010 W

V4 SiF4 deg. deform 389 B

a 389.35 S 390 W

a 28Si23F4 . References

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

[2] IR. J. Heicklen and V. Knight, Spectrochim. Acta 20, 295 (1964).

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

Molecule: Silane SiH4 No. 66

Symmetry Td Symmetry number cr= 12

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ x cm -1

Ul Vi SiH4 sym. stretch 2187 B ia 2187.0 S

e V-I SiH4 deg. deform 975 C

a 974.6 978 W

ft Vz SiH4 deg. stretch 2191 A 2190.6

V4 SiH4 deg. deform 914 B 914.2

a Coriolis interaction between v-z and v4 . 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] G. Herzberg, Infrared and Raman Spectra of Polyatomic Molecules (Van Nostrand, New York, 1945).

[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).

9
Molecule: Silane-di SiH2 D2 No. 67

Symmetry C2v Symmetry number cr= 2

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ x cm~ x ax V\ SiH> sym. stretch 2189 C 2189 S

v> SiD? sym. stretch 1587 C 1587 S

Vz SiH2 scissors 944 B 944 W

V\ SiD2 scissors 683 B 682.5 M

do SiH? twist 844 E ia CF [1]. b\ V6 SiH2 anti, stretch 2183 C 2183 S

v-i SiH2 rock 743 B 743 S

b2 SiD2 anti, stretch 1601 C 1601 S

^9 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-<i3 SiHD3 No. 68

Symmetry C3v Symmetry number cr — 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ x cm~ l ax Vx SiH stretch 2182 C 2182 M

V2 SiD3 sym. stretch 1573 C 1573 S

r3 SiD3 sym. deform 683 C 683 S SF(r6). e Va SiD3 deg. stretch 1598 C 1598 S

SiH bend 851 B 851 S

ve SiD3 deg. deform 683 C 683 S SF(r3).

References

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

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

10
Molecule: Silane-d4 SiD4 No. 69

Symmetry Td Symmetry number cr= 12

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm ~ 1 cm~ x SiDj <sym streteh 1558 E CF [41.

l/o SiD j deg. deform 700 E CF [4]. h Vz SiD4 deg. stretch 1597 B 1597 S

r4 SiD4 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. Spectry. 19, 78 (1966).

Molecule: Silicon tetriodide Sil4 No. 70

Symmetry Td Symmetry number cr= 12

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

ai V\ Sil4 sym. stretch 168 C

cm ~ 1 ia

cm~ l 168 S, p

e V2 Sil4 deg. deform 63 C ia 63 M, dp

h VzV4

Sil4 deg. stretch

Sil4 deg. deform

405 C

94 C

405 W, dp

94 S, dp

Reference

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

11
Molecule: Germane GeH4 No. 71

Symmetry Td Symmetry number cr= 12

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

Cll V\ GeH4 sym. stretch 2106 B

cm~ x ia

cm ~ 1 2106 S, p

e V-2 GeH4 deg. deform 931 D

a 930.9 920 W

ft v3 GeH4 deg. stretch 2114 B 2113.6 2106 W

v4 GeH4 deg. deform 819 B 819.3

(liquid)

816 W

(liquid)

a Coriolis interaction between v-z and v4 . 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. Physik. Chem. 193 , 334 (1944).

[3] 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. Physik. Chem. (Frankfurt) 9, 29 (1956).

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

Molecule: Germane-c/i GeH3 D No. 72

Symmetry C3v Symmetry number cr = 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm - 1 cm -

1

Ul V\ GefG sym. stretch 2106 C 2106

v-i GeD stretch 1520 B 1520.4 M

Vi GeH.3 sym. deform 820 C 820 S

e v4 GeH.3 deg. stretch 2112 B 2112 S

Vi GeH3 deg. deform 901 C 901 W

va GeH3 rock 706 C 706 S

References

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

[2 J IR.R. L. P. Lindeman and M. K. Wilson, Z. Physik. Chem. (Frankfurt) 9, 29 (1956).

12
Molecule: Germane-d2 GeH2 D2 No. 73

Symmetry C2v Symmetry number cr= 2

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm ~ 1 cm -1

Gl V\ GeH2 sym. stretch 2112 C 2112

V2 GeD2 sym. stretch 1512 C 1512

v3 GeH2 scissors 881 B 881

V4 GeD2 scissors 620 C 620

a2 v5 GeH2 twist 807 E 807

b t vG GeH2 anti, stretch 2112 C 2112

V7 GeH2 rock 657 C 657

b2 V8 GeD2 anti, stretch 1522 C 1522

V9 GeH2 wag 770 C 770

Reference

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

Molecule: Germane-d3 GeHD3 No. 74

Symmetry C.3 V Symmetry number a — 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm ~ 1 cm -

1

ai Vi GeH stretch 2112 B 2112.4

l>2 GeD3 sym. stretch 1504 B 1504

v3 GeD3 sym. deform 593 C 595

e v4 GeD3 deg. stretch 1522 C 1522

V5 GeH bend 792 B 792.3

V6 GeD3 deg. 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. Physik. Chem. (Frankfurt) 9, 29 (1956).

258-524 0-67—3

13
Molecule: Germane-d4 GeD4 No. 75

Symmetry Td Symmetry number <x = 12

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm ~ 1 cm ~ 1 ai Vi GeD4 sym. stretch 1504 C ia 1504

e V-2 GeD4 deg. deform 665 D

a 665 W

ft V3 GeD4 deg. stretch 1522 B 1522.2 S

Va GeD4 deg. deform 596 C 596 S

a Coriolis interaction between v2 and v*. Reference

[1J IR.R. L. P. Lindeman and M. K. Wilson, Z. Physik. Chem. (Frankfurt) 9, 29 (1956).

Molecule: Nitrogen trifluoride NF3 No. 76

Symmetry C,3 V Symmetry number <j = 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm -

1

cm -

1

(Gas) (Liquid) ax V\ NF3 sym. stretch 1032 C 1032 S 1050

Vt NF3 sym. deform 647 C 647 W 667

e Vz NF3 deg. stretch 905 C 905 S 905

V\ NF3 deg. deform 493 C 493 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).

14
Molecule: Phosphorus trichloride PCI3 No. 77

Symmetry C3v Symmetry number a = 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm ~ 1 cm -1

(Gas) (Liquid)

ai V\ PC13 sym. stretch 504 C 504 510 (10) p

V-I PC13 sym. deform 252 C 252 257 (6) p

e Vz PC13 deg. stretch 482 C 482 480 (3) dp

VA PC13 deg. deform 198 C 198 190 (10) dp

References

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

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

[3] IR. V. Lorenzelli, Compt. Rend. 252, 3219 (1961).

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

Molecule: Phosphorus trifluoride PF3 No. 78

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)

CLl V\ PF3 sym. stretch 892 C 892 S 890 (10) V2 PF3 sym. deform 487 C 487 M 486 (3) e Vz PF3 deg. stretch 860 D 860 S 840 (10)

V4 PF3 deg. deform 344 C 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).

15
Molecule: Tribromochloromethane CBr3 Cl No. 79

Symmetry C3v Symmetry number a = 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm _1 cm~ l (CeHe

CCI4 soln.)

ai V\ CC1 stretch 745 C 747 S 748 (1) (CS2 soln.)

V-1 CBr3 sym. stretch 327 C 329 W 326 (10) p

(C 7H14 soln.) Vz CBr3 sym. deform 211 C 210 (10) p SF(r5). e Va CBr3 deg. stretch 677 C 675 S 677 (4) dp

(CS2 soln.)

1/5 CC1 bend, (vq) 211 E SF(lAj).

CBr3 deg. deform. (v5) 140 C 141 (7) dp

References

[1] R.IR. 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. Buiss^t, and M. Delhaye, J. Am. Chem. Soc. 74, 5768 (1952).

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

Molecule: Dibromodichloromethane CB^CL No. 80

Symmetry C2v Symmetry number cr = 2

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ 1 cm~ 1 (Liquid) (Liquid)

ai V\ CCI2 sym. stretch 733 C 733 VS 734 (1) p

V2 CBr2 sym. stretch 380 C 377 W 380 (10) p

l>3 CCI2 scissors ( V4) 242 C 242 (6) p

V 4 CBr? scissors (v^) 154 C 154 (4) p

a2 r

> 5 CCI2 twist 175 C 175 (2) dp

b ! ^6 CBr2 anti, stretch 683 C 683 VS 684 (3) dp

P7 CCI2 wag 230 C 229 (2) dp

62 ^8 CCI2 anti, stretch 768 C 768 VS 771 (0) dp

^9 CCI2 rock 262 C 262 ( 1 ) dp

References

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

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

16
Molecule: Bromotrichlromethane CBrCl3 No. 81

Symmetry C3v Symmetry number <x= 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ 1 cm~ 1 (Liquid) (Liquid)

ai V\ CC13 sym. stretch 716 C 719 VS 716.3 (2) p

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

V Q CC1 2 sym. deform 247 C 247.3 (5) p

€ Vi CCI3 deg. stretch 775 C 773 VS 775.3 (1) dp

V5 CBr bend, (i^) 295 C 294 W 295.0 (3) dp

V6 CCI3 deg. deform. (r 5) 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.

Molecule: Dibromomethane CH2 Br2 No. 82

Symmetry C2v Symmetry number a— 2

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

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

fli V\ CH2 sym. stretch 2989 C 2989 W 2988 M, p

V2 CH2 scissors 1389 C 1389 M 1387 M,

p

Vz CBr2 sym. stretch 579 C 579 M 577 S, p

l>4 CBr2 scissors 174 C 174 S, p a2 r5 CH2 twist 1096 C

a 1096 W 1089 W. dp

b 1 ^6 CH2 anti, stretch 3065 C 3065 S 3061 W, dp

V 7 CH2 rock 813 C 813 M

b-2 Vs CH2 wag 1192 C 1192 S 1183 W, dp

V9 CBr2 anti, stretch 638 C 638 S 639 W, dp

a Apparently the C2 V selection rule does not hold in the liquid state. References

[1] R. J. Wagner, Z. Physik. 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. I. Suzuki, unpublished work.

17
Molecule: Dibromomethane-di CHDBr2 No. 83

Symmetry Cs Symmetry number cr = 1

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ 1 cm~ 1 (Liquid) (Liquid)

t a V\ CH stretch 3030 C 3030 M

V 2 CD stretch 2247 C 2247 W

Vi CH bend 1245 C 1245 W

v4 CD bend 702 C 702 M

V 5 CBr2 sym. stretch 563 C 563 M

a 174 D

n a V 7 CH bend 1151 C 1151 S

Vs CD bend 836 C 836 M

V 9 CBr2 anti, stretch 622 C 622 W

a Assumed to have the same value as the corresponding frequencies of CILBrz and CD2 Br2 . References

[1J IR. I. Suzuki, unpublished work.

Molecule: Dibromomethane-</2 CD2 Br2 No. 84

Symmetry C2v Symmetry number cr — 2

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ 1 cm~ 1 (Liquid) (Liquid) a i Vi CD2 sym. stretch 2192 C 2192 M 2195

V 2 CD2 scissors 1028 C 1028 W 1023

Vs CBr2 sym. stretch 553 C 553 W 548

V 4 CBr2 scissors 174 C 174

<22 v5 CD2 twist 779 C

a 779 W

6, Vs CD2 anti, stretch 2313 C 2313 S 2235

V 7 CD2 rock 637 C 637 M

b2 Vs CD2 wag 901 C 901 S

V9 CBr2 anti, stretch 779 C 779 S

a Apparently the C2v selection rule does not hold in the liquid state. References

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

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

18
Molecule: Chlorobromomethane CH2 ClBr No. 85

Symmetry Cs Symmetry number cr= 1

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm ~ 1 cm~ 1 (Liquid) a V\ CHo sym. stretch 3003 A 3003 S 2986 M. p

V-1 CHo scissors 1482 D

a 1482 M 1410 M,

p

Vz CH> wag 1231 B 1231 S 1229 W, p

V\ CC1 stretch 744 B 744 VS 731 M, p

v5 CBr stretch 614 B 614 S 606 S, p

CCL scissors 229 C 229 S. p

It a v7 CH2 anti, stretch 3066 B 3066 W 3055 M, dp

Vs CH2 twist 1128 C 1127 W 1130 W

(liquid) V9 CH> 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

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

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

[3J 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. Spectry. 15, 319 (1965).

[4J IR. I. Suzuki, unpublished work.

Molecule: Chlorobromomethane-cC CHDCIBr No. 86

Symmetry Ci Symmetry number cr = 1

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ l cm~ 1 (Liquid) a V\ CH stretch 3031 C

a 3031 S 3024 S, p

V2 CD stretch :. 2252 C

a 2252 M 2245 S, p

V3 CH bend 1262 C

a 1262 S 1264 W, p

Vi CH bend 1188 B 1188 M 1179 W, p

V 5 CD bend 868 B 868 M 867 W

V6 CD bend 746 B 746 W 743 VW

V 7 CC1 stretch 711 B 711 S 707 M, p

Vs CBr stretch 607 C 607 W 586 S, p

V 9 CBrCl scissors 228 C 228 S, p

1 a The value in the liquid state. References

r 1 1 IR.R. A. N. Tanaka. K. V. Narasimham. A. G. Meister. F. F. Cleveland. S. Sundaram. F. A. Piotrowski. R. B. Bernstein, and S. I. Miller, J. Mol. Spectry. 15, 319 (1965). 19
Molecule: Chlorobromomethane-d? CD?ClBr No. 87

Symmetry Cs Symmetry number a — 1

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ 1 cm~ 1 (Liquid)

t a V\ CD? sym. stretch 2208 B 2208 S 2196 M, p

V2 CD? scissors 1050 B 1050 W 1042 M, p

V 3 CD? wag 936 B 936 S 922 W, p

V4 CC1 stretch 717 B 717 S 702 M, p

v5 CBr stretch 582 B 582 S 574 S, p

CRrCl scissors 226 C 226 S, p

n a V 7 CD? anti, stretch 2305 C

a 2305 S 2305 W, dp

Vs CD? twist 811 B 811 W 809 W, dp

V 9 CD? rock 667 C

a 668 W 667 W, dp

a The value in the liquid state. References

[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. Spectry. 15, 319 (1965).

Molecule: Formaldehyde H?CO No. 88

Symmetry C2v Symmetry number cr— 2

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm

~ 1 cm~ 1

o. l V\ CH2 sym. stretch 2766 E 2766.4 S 2781.6 S

V'l CO stretch 1746 A 1746.1 VS 1742.3 W

Vs CH2 scissors 1501 A 1500.6 S 1499.7 M

6, V4 CH2 anti, stretch a 2843 E 2843.4 VS 2866 W

v5 CH2 rock 1247 B 1247.4 S

6 2 V6 CH2 wag 1164 B 1163.5 S

a The frequency has uncertainty due to the Fermi resonance between v4 and vi + v5 . 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. Spectry. 1, 124 (1957).

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

20
Molecule: Formaldehyde-di HDCO No. 89

Symmetry Cs Symmetry number cr= 1

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm

~ 1 cm~ 1

r a V\ CH stretch a 2844 E 2844.1 S 2846.2 S

Vo CD stretch b 2121 B 2120.7 S 2120.3 S

V3 CO stretch 1723 A 1723.4 VS 1723.2 VS

vA CHD scissors 1400 A 1400.0 S 1397.4 M

V-o CHD rock 1041 E 1041 S

// a CHD wag 1074 E 1074 S

a The frequency has uncertainty due to the Fermi resonance between and va +v5 . b The frequency has uncertainty due to the Fermi resonances among v>. 2i? 6 . and 2z? 5 . References

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

Molecule: Formaldehyde-eb D2 CO No. 90

Symmetry C2v Symmetry number cr— 2

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm -

1

cm~ l «i V\ CD? sym. stretch a 2056 E 2056.4 S

Vo CO stretch 1700 C 1700 VS

Vj, CD2 scissors 1106 C 1106.0 S

6, Va CD2 anti, stretch 2160 E 2160.3 VS

V* CD2 rock 990 E 990.2 S

b-z V6 CD? wag 938 E 938 S

a The frequency has uncertainty due to the Fermi resonance between v\ and 2va.

References

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

21
Molecule: Methylbromide CH3 Br No. 91

Symmetry C3v Symmetry number cr = 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

0-1

e

V\

V-1 VzVa

V 5

CH3 sym. stretch

CH3 sym. deform

CBr stretch

CH3 deg. stretch

CH3 deg. deform

CH3 rock

2935 E

1305 A

611 A

3057 A

1443 A

954 A

cm~ 1 (Gas)

2972 M

2861 M

1305 S

611 S

3056.7 S

1442.8 M

954.3 M

cm~ 1 (Liquid)

2972 VS

2862 W

1309 W

609 S

3068 VS

1456 M

956 VW

FR(2^5).

References

[1J 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).

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

Molecule: Methylbromide-d3 CD3 Br N0> 92

Symmetry C3v Symmetry number a = 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ 1 cm~ 1 (Gas)

0\ V\ CD3 sym. stretch 2157 E 2157 VS FR(2r' 5 ). v-l CD3 sym. deform 993 A 993.4 VS

t'S CBr stretch 578 A 577.9 S

e Va CD3 deg. stretch 2296 A 2296.3 M

V 5 CD3 deg. deform 1056 A 1055.6 S

Va CD3 rock 713 A 713.1 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).

[2J 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).

22
Molecule: Methylchloride CH3 C1 No. 93

Symmetry C3v Symmetry number a = 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

ai i>\ CH3 sym. stretch 2937 E

cm 1 (Gas)

2966.7 M

cm

~ 1 (Liquid)

2955 VS, p

FR(2r-5 ). VoV3 vA Vj

CH3 svm. deform 1355 A

2878.7 M

1354.9 S

2861 M

1370 VW, p

709 VS, p

3036 M, dp

1446 W, dp

1016 W, dp

CC1 stretch 732 A 732.1 S

e CH3 deg. stretch 3042 A 3042.4 S

CH3 deg. deform 1452 A 1452.1 M

V6 CH3 rock 1017 A 1017.3 M

References

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

(2] IR. J. Pickworth and H. W. Thompson. Proc. Roy. Soc. (London) A2 2 2 , 443 (1954).

13] 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).

Molecule: Methylchloride-d3 CD3 C1

Symmetry C3v Symmetry number cr — 3

No. 94

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm 1 cm -

1

(Gas) a 1 V\ CD3 sym. stretch 2141 E

2161 S

2103 M

FR(2fs ). Vo CD3 sym. deform 1029 A 1029 S

v* CC1 stretch 695 A 695 S

e Va CD3 deg. stretch 2283 A 2283.4 S

Vo CD3 deg. deform 1060 A 1059.9 M

V6 CD3 rock 768 A 767.7 M

References

[1] IR. J. Pickworth and H. W. Thompson. Proc. Roy. Soc. (London) A2 2 2 , 443 (1954).

[2] IR. W. T. King, I. M. Mills, and B. 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. . Jones. R. J. L. Popplewell. and H. W. Thompson. Spectrochim. Acta 22, 659 (1966).

23
Molecule: Methylfluoride CH3 F No. 95

Symmetry C3v Symmetry number cr = 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ 1 cm

~ 1 (Gas)

at V\ CH3 sym. stretch 2930 E

2964 VS

2863 S FR(2^5 ). Vo CH3 sym. deform 1464 A 1464 S

V* CF stretch 1049 A 1048.6 S

e CH3 deg. stretch 3006 A 3005.8 S

V5 CH3 deg. deform 1467 A 1466.5 M

vs CH3 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) A222, 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. Spectry. 11, 11 (1963).

[5] IR. E. W. Jones, E. J. L. Popplewell, and H. W. Thompson, Proc. Roy. Soc. (London) A290, 490 (1966).

Molecule: Methylfluoride-d3 CD3 F N0< 96

Symmetry C3v Symmetry number cr — 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ 1 cm~ 1 (Gas)

at V\ CDs sym. stretch 2110 E

2090

2150 FR(2r5 ).

V<1 CD3 sym. deform 1136 A 1136

v3 CF stretch 991 A 991

e v4 CD3 deg. stretch 2258 A 2258

Vb CD3 deg. deform 1072 A 1072

v6 CD3 rock 903 A 903

References

[1J IR. J. Pickworth and H. W. Thompson, Proc. Roy. Soc. (London) A2 2 2 , 443 (1954).

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

[3 j IR. E. W. Jones, E. J. L. Popplewell, and H. W. Thompson, Proc. Roy. Soc. (London) A2 90, 490 (1966).

24
Molecule: Methyliodide CH ? I No. 97

Symmetry C3v Symmetry number cr= 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ x cm~ 1 (Gas)

2969 8 M at V\ CH3 sym. stretch 2933 E

2861.0 M

FR(2i/5 ). Vo CH3 sym. deform 1252 A 1251.5 S

Vz Cl stretch 533 A 532.8 S

e V 4 CH3 deg. stretch 3060 A 3060.3 S

^5 CH3 deg. deform 1437 A 1437.4 M

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) A288, 50 (1965).

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

[4] IR. Y. Morino, J. Nakamura, and S. Yamamoto, to be published.

Molecule: Methyliodide-eG CD3 I No. 98

Symmetry C 3V Symmetry number cr = 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm ~ 1 cm~ x (Gas)

2155 1 a x V\ CD3 sym. stretch 2130 E

2081.0 FR(2^5 ). Vo CD3 sym. deform 951 A 950.7

Cl stretch 501 A 501.4

e VA CD3 deg. stretch 2298 E 2298

Vo CD3 deg. deform 1049 A 1049.3

Vfi CD3 rock 656 A 655.9

References

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

[2j IR. E. W. Jones. R. J. L. Popplewell. and H. W. Thompson. Proc. Roy. Soc. (London) A288, 39 (1965).

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

[4) IR. Y. Morino, J. Nakamura, and S. Yamamoto, to be published.

25
Molecule: Methylamine CH3 NH2 No. 99

Symmetry Cs Symmetry number (r= 1

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared [2] Raman [1] Comments

cm~ 1 cm

~ 1

t a V\ NH2 sym. stretch 3361 B 3361 W 3360 VS

Vo CH3 deg. stretch 2961 B 2961 VS 2960 VS

V3 CH3 sym. stretch 2820 B 2820 VS 2820 S

v4 NH2 scissors 1623 B 1623 S

^5 CH3 deg. deform 1473 B 1473 S 1460 M

CH3 sym. deform 1430 B 1430 M

v- CH3 rock 1130 A 1130 M

V8 CN stretch 1044.2 A 1044 S 1044 S

Vq NH2 wag 780.1 A [3] 780 VS 781 W rr a V\0 NH2 anti, stretch 3427 C 3427 W 3470 W

V\\ CH3 deg. stretch 2985 C 2985 VS

Vvi CH3 deg. deform 1485 D

a 1485

NH2 twist 1419 D CF.b V 14 CH3 rock 1195 D

a 1195

V\b CN torsion 268 A 200 ~ 330

a Estimated from R Q branch frequency.

b Calculated from the force constants which correlate the frequencies of CH3 NH2 , CH3 ND2 , CD3 NH2 , and CD3 ND2 Including the ND2 twisting frequency of CD3 NH2 . 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.

[4] IR. M. Tsuboi, A. Y. Hirakawa, and K. Tamagake, to be published.

26
Molecule: Methylamine-cC CH.5ND2 (gas) No. 100

Symmetry Cs Symmetry number cr= 1

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared [ 2] Raman [ 1 ] Comments

cm -

1

cm -

1

9 a V\ ND> sym. stretch 2479 B 2479 W 2450 S

V-2. CH3 deg. stretch 2961 B 2961 VS 2969 M

v3 CH3 sym. stretch 2817 B 2817 S 2824 M

V4 ND> scissors (v 7 . v9 ) 1234 B 1234 S 1214 M

v-a CH3 deg. deform 1468 B 1468 S 1473 M

Vs CH> sym. deform 1430 B 1430 M

V- CH3 rock. ( 1^ 4 ) 1117 A 1117 S

V» CN stretch. ( 1^ 4 ) 997 A 997 S 995 S

Vi) ND > wag 625.4 [3] 624 VS

a" V\0 ND> anti, stretch 2556 B 2556 M 2527 M

v u CH3 deg. stretch 2985 C 2985 VS

V 12 CH3 deg. deform 1485 D

a 1485

\D > twist. ( 1^ 14 ) 1058 D CF.h v u CH3 rock. ( 1^ 13 ) 1187 C 1187 M

Vu CN torsion 228 180 ~ 280 S

;1 Estimated from K Q branch frequency.

11 Calculated from the force constants which correlate the frequencies of CH3 NH2 . CH3 AD2 . CD3NH2 . and CD3ND2 including the ND2 twisting frequency of CD3 NH2 . References

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

12] 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. to be published.

1 4] IR. M. Tsuboi. A. Y. Hirakawa. and K. Tamagake. to be published.

27
Molecule: Methylamine-d!.? CD3NH2 (gas) No. 101

Symmetry Cs Symmetry number cr = 1

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared [1] Raman Comments

cm

- 1 cm -

1

/ Cl V\ NH2 sym. stretch 3361 B 3361 W

Vo CD3 deg. stretch 2203 B 2203 VS

v3 CD3 sym. stretch 2077 A 2077 VS

Va NH2 scissors (P9) 1624 B 1624 S

Vj CD3 deg. deform 1065 D CF.a

Vfi CD3 sym. deform 1142 A 1142 S

v7 CD3 rock. (v9 ) 913 A 913 S

V8 CN stretch. (v6 ) 973 B 973 M

V9 NH2 wag. (v 7 ) 740.4 A [2] 740 VS

ft a ^10 NH> anti, stretch 3427 C 3427 W

^11 CD3 deg. stretch 2236 c 2236 VS

Vl2 CD3 deg. deform 1077 c 1077 W

V 13 NH? twist 1416 c 1416 W

V 14 CD3 rock 926 D CF.a V 15 CN torsion 247 D CF.a

a Calculated from the force constants which correlate the frequencies of CH:! NH2 , CH3 ND2 , CD3 NH2 , and CD3 ND2

. References

[1] IR. A. F. Cray and R. C. Lord, J. Chem. Phys. 26, 690 (1957).

[2] IR. M. Tsuboi, A. Y. Hirakawa, and K. Tamagake, to be published.

28
Molecule: Methylamine-eL CD3 ND2(Gas) No. 102

Symmetry Cs Symmetry number cr= 1

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared [1] Raman Comments

cm -

1

cm ~ 1

/ a V\ ND> sym. stretch 2477 B 2477 W

Vo CD3 deg. stretch 2202 B 2202 VS

V 3 CD3 sym. stretch 2073 B 2073 VS

Vi ND > scissors ( v 7 , v9 ) 1227 B 1227 S

v

- C.D 3 deg. deform.. 1065 D CF. a V6 CD 3 svm. deform 1123 B 1123 M

V7 CD3 rock. (vs . v9 ) 880 B 880 M

Vs CN stretch ( ve , v7 ) 942 A 942 S

V 9 ND > wag 601 A 601 VS

it a Vio ND> anti, stretch 2556 C 2556 W

I'll CD3 deg. stretch 2238 C 2238 VS

V 12 CD3 deg. deform 1077 C 1077 W

NDo twist (i/|i) - 1072 D CF. a Vu CD3 rock 910 B 910 M

Vl5 CN torsion 201 D CF. a

a Calculated from the force constants which correlate the frequencies of CH3 NH2 . CH3ND2 , CD3NH2 , and CD3ND2 . References

[1]

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

Molecule: Methylcyanide CH3 CN

Symmetry C3v Symmetry number <r— 3

No. 103

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm 1 cm~ x (Gas) (Liquid)

d\ V\ CH3 sym. stretch 2965 A 2965.3 M 2942 VS

Vo CN stretch 2267 A 2267.3 M 2249 S

Vs CH3 sym. deform 1400 C 1400.0 S 1376 M

Vi CC stretch 920 A 919.9 S 918 S

e Vo CH3 deg. stretch 3009 A 3009.0 S 2999 S

Vs CH3 deg. deform 1454 A 1454.0 S 1440 M. b

V- CH3 rock 1041 A 1041.0 M 1124 VW

Vs CCN bend 361 A 361.0 S 380 S

References

[1] R. A. Dadieu. Monatsh. 57, 437 (1931).

[2] R. A. W. Reitz and R. Skrabel. Monatsh. 70. 398 (1937).

[3] IR.R. P. Yenkatesvarlu. J. Chem. Phys. 19, 293 (1951).

[4] IR.R. H. W. Thompson and R. L. Williams. Trans Faraday Soc. 48, 502 (1952).

[5] IR. F. W. Parker. A. H. Nielsen, and W. H. Fletcher. J. Mol. Speetry. 1. 107 (1957).

[6] IR. 1. Nakagawa and T. Shimanouchi. Speetrochim. Acta 18, 513 (1962). 29
Molecule: Methylcyanide-cG CD3 CN No. 104

Symmetry C3V Symmetry number <j= 3

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm

~ 1 cm~ 1 (Gas)

<2l V\ CD3 sym. stretch 2107 A 2106.9

V2 CN stretch 2278 A 2277.5

v3 CD3 sym. deform 1112 A 1112.2

VA CC stretch 831 A 831.4

e V5 CD3 deg. stretch 2258 A 2258.4

V6 CD3 deg. deform 1046 A 1045.7

V 7 CD3 rock 847 A 846.6

Vs CCN bend 333 A 333.2

References

[1] IR. Y. Morino and J. Nakamura, to be published.

Molecule: Ethylene oxide C2H4O No. 105

Symmetry C2V Symmetry number cr = 2

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cmr 1 cm~ 1 (Liquid)

ai V\ CH2 sym. stretch 3006 C 3006 S 3005 S, p SF(p9 ). V2 CH2 scissors 1498 B 1498 W 1490 W, p

Vs Ring stretch, (ring

breath) 1271 B 1271 S 1266 S, p

V4 CH2 wag 1130 D 1118 W 1120 M, p

(CS2 soln.) V5 Ring stretch+ deform 877 B 877 VS 867 M, dp

a2 V6 CH2 anti, stretch 3065 D ia 3063 W, dp SF(pi3 ). v7 CH2 twist 1300 E ia V 8 CH2 rock 860 E ia

bi V 9 CH2 sym. stretch 3006 C 3006 S 3005 S, p SF(iq).

Vio CH2 scissors 1472 B 1472 W

Vn CH2 wag 1151 D 1151 M 1150 W, dp

V 12 Ring stretch -

1- deform 890 E CF [41. b 2 V 13 CH2 anti, stretch 3065 B 3065 S 3063 W, dp SF(p6 ). V 14 CH2 twist 1142 D 1142 M 1150 W, dp

62 Vl5 CH2 rock 822 B 822 M 807 M, dp

References

[1] R.IR.

[2] IR.Th.

[3] R.IR.

[4] IR.

[5] R.IR.

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

cited there. Hs. H. Gunthard, 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). 30
Molecule: Ethylene oxide-cL c2 d,o No. 106

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 (Liquid) a x Vl CD> sym. stretch 2204 C 2204 S

V2 CD 2 scissors 1311 C 1311 M 1301 VS

V3 Ring stretch, (ring

breath) 1013 C 1014 W 1013 S

Va CD2 wag 970 C 970 VS 952 M

v5 Ring stretch. + deform 755 C 755 VS 755 M

a2 V 6 CD> anti, stretch 2250 C ia 2250 W

V 7 CD2 twist 1083 D ia 1083 VW

Vs CD> rock 581 C ia 581 W

bx V 9 CD> sym. stretch 2174 C 2174 VS 2157 M

^10 CD> scissors 1145 D 1145 VW

V\x CDi wag 952 D 952 M

V 12 Ring stretch. + deform 809 C 809 S 786 M

b-z V 13 CD> anti, stretch 2317 C 2317 VS 2319 S

V 14 CDo twist 896 C 896 S 896 W

Vxo CD2 rock 577 C 577 W

References

[1] IR. C. W. Arnold and F. A. Matsen. Bull. Am. Phys. Soc. 29, 8 (1954).

[2] R.IR. R. C. Lord and B. Nolin, J. Chem. Phys. 24, 656 (1956).

31
Molecule: Ethylene imine C2H5N No. 107

Symmetry Cs Symmetry number cr= 1

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ 1 cm~ 1 (Liquid)

r a V\ NH stretch 3338 B 3338 W 3302 M, p

V-2 CH2 anti, stretch 3079 D 3079 S 3059 M, dp SF(rn).

Vi CH2 sym. stretch 3015 D 3015 S 2999 VS, p sf(Vi2 ). Va CH2 scissors 1482 B 1482 W 1471 W, p

V5 Ring stretch, (ring

breath) 1211 B 1211 S 1212 VS, p

V 6 CH2 twist 1095 D 1095 S 1088 W, p

v 7 CH2 wag 1090 D 1090 S 1088 W, p

V8 NH bend 998 C 998 M 1028 W

vs Ring stretch. + deform 856 B 856 VS 855 M, dp

VlQ CH2 rock 773 B 773 S 787 W, dp

// a Vu CH> anti, stretch 3079 D 3079 S 3059 M, dp SF(r2 ). V12 CH-? sym. stretch 3015 D 3015 S 2999 VS, p SF(r3 ). V 13 CH2 scissors 1463 B 1463 W 1452 W, dp

Via CH2 twist 1268 C 1268 M 1276 VW n a V 15 NH bend 1237 C 1237 M 1297 W, p

V 16 CH2 wag 1131 B 1131 M 1130 VW

V 17 Ring stretch. + deform 904 B 904 S

V \S CH2 rock 817 D 817 M, dp

References

[1J R.IR. H. W. Thompson and W. T. Cave, Trans. Faraday Soe. 47, 951 (1951).

[2] 1R. H. T. Hoffman. Jr., G. E. Evans, and G. Glockler, J. Am. Chem. Soc. 73, 3028 (1951).

[3] R.IR. W. J. Potts, Spectrochim. Acta 21,511 (1965).

32
Molecule: Cyclopropane C3 H6 No. 108

Symmetry D3h Symmetry number cr= 6

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

f a, V\

V-z V3

CH) sym. stretch 3038 C

cm~ x ia cm ~ 1 3038 S, p

CH 1504 W, p > scissors 1475 D ia FR(2r'i 4 ). Ring stretch, (ring

breath) 1188 C ia

1453 W, p

1188 S. p

ia

n a i a2

v4 V 5 V 6 v7 ^8

V to

V\\

Vvi V 13 V\ 4

CH> twist 1133 D ia CH? wag 1078 D ia ia

n a 2 CH> anti, stretch 3101 C 3101 S ia CH ? rock 852 C 852 S ia

t e CH ) sym. stretch 3025 C 3025 VS 3019 VS, p

1443 M. dp

1023 VW

CH-2 scissors

CH) wag

1442 C

1028 C

1442 M

1028 S

tr e Ring stretch. + deform

CH) anti, stretch

866 C

3082 C

866 VS

ia

(liquid).

866 S, dp

3090 S. dp

CH) twist 1178 C ia 1178 M

CH) rock 739 C ia 739 W, dp

References

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

cited there.

[2] R.IR. A. W. Baker and R. C. Lord. J. Chem. Phys. 23, 1636 (1955).

[3J IR.Th. Hs. H. Giinthard. R. C. Lord, and T. K. McCubbin. Jr.. J. Chem. Phys. 25, 768 (1956).

[4] R. P. M. Mathai, G. G. Shepherd, and H. L. Welsh. Can. J. Phys. 34, 1448 (1956).

[5] IR. C. Brecher, E. Krikorian. J. Blanc, and R. S. Halford. J. Chem. Phys. 35, 1097 (1961).

33
Molecule: Cyclopropane-dn C3D6 No. 109

Symmetry D.?h Symmetry number cr = 6

Sym.

class

No. Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm~ 1 cm~ 1 (Liquid)

a\ V\ CD, sym. stretch 2236 C ia 2236 VS, p

V-I CD, scissors 1274 C ia 1274 S, p

V 3 Ring stretch, (ring

breath) 956 C ia 956 S, p

a[ v4 CD, twist 801 E ia ia CF.

a

'2 v5 CD2 wag 873 E ia ia CF.

n a-2 Vs CD 2 anti, stretch 2336 C 2336 VS ia v7 CD, rock 614 C 614 W ia e Vs CD, sym. stretch 2211 C 2211 VS 2204 W, dp

V 9 CD, scissors 1074 C 1074 S 1068 W, dp

V10 CD, wag 887 C 887 M 884 M, dp

Vn Ring stretch. + deform 720 C 720 VS 721 M, dp

e" V \2 CD, anti, stretch 2329 C ia 2329 S, p

Vis CD2 twist 928 E ia CF.

r 14 CD, rock 528 C ia 528 W, dp

References

[1] R.IR. 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).

34
Molecule: Cyclobutane C-iH#

Symmetry D2d (D4h )

No. no

Symmetry number cr = 4(8)

Selected

value of

frequency

Infrared Raman

cm~ 1 cm ~ 1 (Gas) (Liquid)

a 2895 D ia 2916 p

2866 p

1443 C ia 1443 p

1001 C ia 1001 p

2975 E ia 741 C ia 741 dp

200 E ia 1260 E ia ia 1257 E ia ia 1219 C ia 1219 dp

926 C ia 926 dp

1222 E

2893 E

ia

1443 C 1443 dp

1001 D (1001 p)

2987 C 2987 S

627 C 627 S

2952 C 2952 dp?

1223 C 1223 W

749 C 749 W

2997 1 2887 D

2878 }

1447 C 1447 S

1257 C 1257 S

898 C 898 S

Sym.

class No.

Approximate type

of mode Comments

Qi(«io)

a\(b\u)

a>(aog ) a-iib-zu) b \ (b \g)

b\(ai u ) b>(b>g)

b-Aa-zu)

e(eg )

e(e u )

V\

V-z v3

V\v»v*

V 7 VsV 9 V\0

V\\ V 12 V 13 V 14

V\5

^16 V \7 V 18 V 19 V20

Vz\

V-22 V23

CH-2 sym. stretch

CH > scissors

CC stretch, (ring

breathing)

CH ) anti, stretch

CH-2 rock

Ring puckering

CH2 wag

CH2 twist

CH2 wag

CC stretch, (ring

deform.)

CH2 twist

CH2 sym. stretch

CH2 scissors

CCC deform, (ring

deform.)

CH2 anti, stretch

CH2 rock

CH2 anti, stretch

CH2 twist

CH2 rock

CH2 sym. stretch

CH2 scissors

CH2 wag

CC stretch, and CCC de

form, (ring deform.)

FR(2^2 , 2 ^ 13 ). SF(v l3 ).

SF(r'i 4 ). CF [3]. CF [3]. CF [3]. CF [3].

CF [3]. CF [3]. SF(v2 ). SF(v3 ).

a Corrected for a presumed shift due to Fermi resonance. References

[1] IR.R. G. W. Rathjens, Jr., N. K. Freeman. W. D. Gwinn. and K. S. Pitzer. J. Am. Chem. Soc. 75, 5634 (1953).

[2] IR.R. R. C. Lord and D. G. Rea (to be published). Preliminary account presented at 3rd Meeting. European Molecular Spectroscopy Group. Oxford, England, 1955.

[3] Th. R. C. Lord and I. Nakagawa, J. Chem. Phys. 39, 2951 (1963).

35
Molecule: Cyclobutane-dfg C4 D8 No. Ill

Symmetry D?d (D4h) Symmetry number cr= 4(8)

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared [1] Raman [1] Comments

cm ~ 1 cm1

(Gas) (Liquid)

aiiciig) V\ CD? sym. stretch 2124 E ia CF [2]. V2 CD? scissors 1160 C ia 1160 p

V2 CC stretch, (ring

breathing) 882 C ia 882 p

ai(biu) l>4 CD? anti, stretch 2224 E ia CF [21

l> 5 CD2 rock 632 E ia CF [2k V6 Ring puckering 151 E ia CF [2]. a2(a2g ) Vi CD2 wag 1010 E ia ia CF [2]. a-Ab-zu) v% CD2 twist 889 E ia ia CF [2]. bl(blg) r 9 CD2 wag 1078 C ia 1078 dp

V\Q CC stretch, (ring

deform.) 746 C ia 746 dp

bA an/) i>w CD2 twist 864 E ia CF [21. CD2 sym. stretch 2115 E CF [2]. CD? scissors 1040 D 1040 dp

V\4 CCC deform, (ring

deform.) 938 D 938 dp SF(i'is).

biia-iu) V\o CD-2 anti, stretch 2242 C 2242 S

^16 CD2 rock 483 C 483 S

e(eg ) CD2 anti, stretch 2230 C 2230 dp?

I/j8 CD? twist 938 D 938 dp SF(*14).

rig CD2 rock 556 C 556 W

e(eg) CD? sym. stretch 2103 E CF [2]. V2\ CD2 scissors 1078 C 1078 S

V22 CD2 wag 1048 C 1048 S

V 23 CC stretch, and CCC deform. (ring, deform.) 734 C 734 S

References

[1] IR.R.

[2] Th.

R. C. Lord and D. G. Rea (to be published). Preliminary account presented at 3d Meeting, European Molecular Spectroscopy Group, Oxford, England, 1955. R. C. Lord and I. Nakagawa, J. Chem. Phys. 39, 2951 (1963).

36
Molecule: Polyethylene (CH2 ) No. 112

Symmetry D2h Symmetry number a — 4

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm

~ 1 cm~ 1 (Solid) (Solid)

(if, V\ CH> sym. stretch 2848 C ia 2848 S

V-l CH2 scissors 1440 C ia 1440 M

V-S, CC stretch. + CCC deform 1131 C ia 1131 M

b\„ Va CH> wag 1415 C ia 1415 W

CC stretch 1061 C ia 1061 M

l> 2(i Vfi CH> twist 1295 C ia 1295 M

V- CH > anti, stretch 2883 C ia 2883 S

V 8 CH> rock 1168 C ia 1168 W

d„ CH2 twist 1050 D ia ia ( a

). bin ^10 (iH > anti, stretch 2919 C 2919 S ia

I'll CH> rock 725 C

731 S

720 S

ia ( b

). b>u V\> CH-» sym. stretch 2851 C 2851 S ia CH > scissors 1468 C

1473 S

1463 S

ia (b

). b-m V\4 CH > wag 1176 C 1176 VW ia

a 1063 cm 1 is given to this frequency in reference 6.

b Doublet due to the crystal field effect [1, 8]. References

| 1] IR.Th. S. Krimm, C. Y. Liang, and G. B. B. M. Sutherland. J. Chem. Phys. 25 , 549 (1956).

|2| R. J. R. Nielsen and A. H. Woollett, J. Chem. Phys. 26, 1391 (1957).

[3 j IR. R. G. Snyder. J. Mol. Spectry. 4, 411 (1960).

|4| IR. J. R. Nielsen and R. F. Holland. J. Mol. Spectry. 4, 488 (1960): 6, 394 (1961).

|5J Th. M. Tasumi. T. Shimanouchi, and T. Miyazawa, J. Mol. Spectry. 9, 261 (1962).

|6| IR.Th. J. H. Schachtschneider and R. C. Snyder. Spectrochim. Acta 19 , 85. 117 (1963).

|7| R. R. G. Brown. J. Chem. Phys. 38, 221 (1963).

|8| Th. M. Tasumi and T. Shimanouchi. J. Chem. Phys. 43, 1245 (1965).

37
Molecule: Perdeuterated Polyethylene (CD,), No. 113

Symmetry D,h Symmetry number cr = 4

Sym.

class No.

Approximate type

of mode

Selected

value of

frequency

Infrared Raman Comments

cm - 1 cm~ 1 (Solid) (Solid) ag Vi CD2 sym. stretch 2102 C ia 2102 S

v2 CD, scissors 1146 C ia 1146 M

Vl CC stretch. + CCC deform 966 E ia 966 VW

big Va CD2 wag 1249 C ia 1249 W

l> 5 CC stretch 820 E ia CF [5]. big V6 CD, twist 916 C ia 916 M

big v7 CD, anti, stretch 2197 C ia 2197 M

CD2 rock 991 C ia 991 M

Qu Vg CD, twist 743 E ia ia CF [5]. b\ u ^ 10 CD, anti, stretch 2192 C 2192 S ia 528 M

^11 CD, rock 526 C

522 M

ia ( a

).

b-iu ^12 CD, sym. stretch 2088 C 2088 S ia

1092 S

^13 CD, scissors 1090 C

1087 S

ia ( a

). biu Vl4 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).

38

U.S. GOVERNMENT PRINTING OFFICE : 1967 OL— 258-524
(cut

here)

Announcement of New Publications in

National Standard Reference Data Series

Superintendent of Documents,

Government Printing Office,

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Please add my name to the announcement list of new publications to he issued

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