S. No |
Symmetry Species
Cs |
Observed Frequency(cm-1) |
Methods |
Vibrational Assignments |
FT-IR |
FT-Raman |
HF |
B3LYP |
B3PW91 |
6-311+G
(d, p) |
6-311+G
(d, p) |
6-311++G
(d, p) |
6-311+G
(d, p) |
6-311++G
(d, p) |
1 |
A′ |
3090w |
- |
3093 |
3097 |
3095 |
3090 |
3096 |
(C-H) υ |
2 |
A′ |
3080m |
- |
3080 |
3084 |
3082 |
3079 |
3083 |
(C-H) υ |
3 |
A′ |
- |
3070m |
3071 |
3076 |
3073 |
3070 |
3075 |
(C-H) υ |
4 |
A′ |
- |
3060m |
3059 |
3063 |
3060 |
3057 |
3062 |
(C-H) υ |
5 |
A′ |
- |
3040s |
3056 |
3062 |
3059 |
3056 |
3060 |
(C-H) υ |
6 |
A′ |
3030s |
- |
2976 |
2997 |
2994 |
2998 |
3006 |
(C-H) υ |
7 |
A′ |
- |
3010w |
2973 |
2994 |
2991 |
2993 |
3001 |
(C-H) υ |
8 |
A′ |
3005w |
3005w |
2956 |
2972 |
2970 |
2973 |
2979 |
(C-H) υ |
9 |
A′ |
2960s |
|
2937 |
2951 |
2949 |
2954 |
2958 |
(C-H) υ |
10 |
A′ |
|
2940s |
2927 |
2937 |
2935 |
2935 |
2938 |
(C-H) υ |
11 |
A′ |
2930s |
- |
2920 |
2931 |
2930 |
2930 |
2931 |
(C-H) υ |
12 |
A′ |
- |
2870m |
2912 |
2928 |
2925 |
2927 |
2929 |
(C-H) υ |
13 |
A′ |
1610w |
- |
1653 |
1596 |
1596 |
1621 |
1605 |
(C=C) υ |
14 |
A′ |
1605w |
1605m |
1628 |
1578 |
1575 |
1599 |
1584 |
(C=C) υ |
15 |
A′ |
1590w |
1590m |
1524 |
1513 |
1558 |
1490 |
1478 |
(C=C) υ |
16 |
A″ |
1500s |
- |
1505 |
1499 |
1503 |
1461 |
1454 |
(CH3) α |
17 |
A′ |
1495s |
- |
1491 |
1486 |
1490 |
1448 |
1443 |
(C-C) υ |
18 |
A′ |
1455m |
- |
1442 |
1484 |
1442 |
1440 |
1436 |
(C-C) υ |
19 |
A′ |
1450s |
- |
1436 |
1476 |
1434 |
1438 |
1430 |
(C-C) υ |
20 |
A′ |
- |
1440w |
1428 |
1421 |
1429 |
1433 |
1428 |
(C-C) υ |
21 |
A′ |
1380w |
- |
1374 |
1353 |
1361 |
1363 |
1354 |
(C-C) υ |
22 |
A′ |
1340w |
1340w |
1352 |
1325 |
1333 |
1323 |
1330 |
(C-C) υ |
23 |
A′ |
- |
1290w |
1315 |
1305 |
1312 |
1293 |
1316 |
(C-H) δ |
24 |
A′ |
- |
1280w |
1277 |
1286 |
1294 |
1267 |
1306 |
(C-H) δ |
25 |
A′ |
- |
1250w |
1272 |
1267 |
1275 |
1253 |
1273 |
(C-H) δ |
26 |
A′ |
- |
1200s |
1221 |
1262 |
1203 |
1253 |
1262 |
(C-H) δ |
27 |
A′ |
- |
1190w |
1181 |
1196 |
1193 |
1186 |
1201 |
(C-H) δ |
28 |
A′ |
- |
1180w |
1170 |
1175 |
1172 |
1174 |
1188 |
(C-H) δ |
29 |
A′ |
1160w |
1160w |
1150 |
1152 |
1149 |
1142 |
1157 |
(C-H) δ |
30 |
A′ |
1105w |
- |
1100 |
1132 |
1129 |
1117 |
1137 |
(C-H) δ |
31 |
A′ |
1100w |
- |
1106 |
1094 |
1075 |
1100 |
1069 |
(C-H) δ |
32 |
A′ |
1095w |
1095w |
1077 |
1078 |
1059 |
1094 |
1057 |
(C-H) δ |
33 |
A′ |
1050w |
- |
1051 |
1041 |
1023 |
1051 |
1019 |
(C-H) δ |
34 |
A′ |
1040w |
- |
1032 |
1022 |
1004 |
1036 |
1007 |
(C-H) δ |
35 |
A′ |
1030w |
- |
1024 |
1010 |
993 |
1032 |
1002 |
(C-C) δ |
36 |
A′ |
- |
1000s |
1018 |
990 |
972 |
1001 |
968 |
(C-C) δ |
37 |
A′ |
910w |
|
943 |
974 |
952 |
997 |
913 |
(C-C) δ |
38 |
A″ |
895w |
- |
929 |
956 |
937 |
979 |
902 |
(C-H) γ |
39 |
A″ |
890w |
890w |
882 |
868 |
886 |
895 |
896 |
(C-H) γ |
40 |
A″ |
- |
865w |
824 |
835 |
855 |
839 |
871 |
(C-H) γ |
41 |
A″ |
- |
840w |
814 |
821 |
841 |
815 |
846 |
(C-H) γ |
42 |
A″ |
820w |
820 |
806 |
798 |
815 |
802 |
826 |
(C-H) γ |
43 |
A″ |
740vs |
740vs |
757 |
770 |
788 |
771 |
760 |
(C-H) γ |
44 |
A″ |
705vs |
- |
710 |
711 |
727 |
714 |
700 |
(C-H) γ |
45 |
A″ |
700vs |
- |
682 |
697 |
713 |
691 |
682 |
(C-H) γ |
46 |
A″ |
- |
610m |
664 |
665 |
649 |
666 |
655 |
(C-H) γ |
47 |
A″ |
590s |
590w |
583 |
594 |
580 |
591 |
581 |
(C-H) γ |
48 |
A″ |
570vs |
|
550 |
559 |
546 |
558 |
547 |
(C-H) γ |
49 |
A″ |
530vw |
|
505 |
493 |
542 |
496 |
489 |
(C-H) γ |
50 |
A′ |
490s |
- |
418 |
410 |
442 |
404 |
398 |
(CCC) δ |
51 |
A′ |
480s |
- |
341 |
343 |
370 |
337 |
332 |
(CCC) δ |
52 |
A′ |
470vw |
- |
305 |
307 |
330 |
302 |
299 |
(CCC) δ |
53 |
A″ |
400 m |
- |
278 |
276 |
297 |
271 |
266 |
(CCC) γ |
54 |
A″ |
370m |
|
238 |
227 |
245 |
225 |
222 |
(CCC) γ |
55 |
A″ |
280s |
- |
103 |
101 |
109 |
99 |
98 |
(CCC) γ |
56 |
A″ |
270s |
- |
84 |
82 |
89 |
82 |
80 |
(C-C) γ |
57 |
A″ |
260s |
_- |
37 |
45 |
48 |
38 |
43 |
(C-C) γ |
|