Anharmonic Spectroscopic Investigation of Tellurophene and Its Perdeuterated Isotopomer: Application of Second-Order Perturbation Theory
Table 1
Vibrational harmonic, , and anharmonic, , wavenumbers (cm−1), infrared intensities, (km/mol), and Raman activities (Å4/amu) of C4H4Te.
Descriptiona
Calc.b
Exp.c
A1
1
C–H
3
317
3237
3089
3084 (3106)
2
C–H
12
259
3191
3052
3045 (3064)
3
C=C + C–C + C–H
25
54
1465
1430
1432
4
ring + C–H
12
3
1341
1311
1316
5
C–H
2
5
1103
1083
1079
6
Ring breathing + C–H
1
22
1010
986
984
7
ring
18
22
702
692
687
8
C–Te–C
0
9
385
380
380
A2
9
C–H
0
1
911
894
912
10
C–H
0
0
684
663
690
11
ring
0
0
512
503
507
B1
12
C–H
3
2
3234
3085
3084
13
C–H
4
118
3176
3037
3030 (3047)
14
C=C + C–H
3
0
1548
1516
1516
15
C–H
31
3
1255
1220
1246
16
C–H
0
4
1099
1077
1079
17
ring
3
0
805
794
797
18
C–Te
2
8
557
547
552
B2
19
C–H
0
0
876
859
884
20
C–H
132
0
683
667
674
21
ring
5
0
358
355
354
rms deviationd
66
11
rms deviatione
144
6
rms deviationf
21
12
: stretching; : in-plane bending; : torsion; : out-of-plane bending.
bCalculations were carried out in vacuum at the B3LYP/LANL2DZ(d,p) level.
cLiquid phase [12]. The values in parentheses refer to the gas phase [11].
dAll vibrational modes.
eC–H modes.
fAll vibrational modes excluding C–H modes.