S. No. |
Observed frequency |
Calculated frequency |
HF |
B3LYP |
B3PW91 |
6-311G (d,p) |
6-31G (d,p) |
6-311G (d,p) |
6-31G (d,p) |
6-311G (d,p) |
1 |
3300 |
3972 |
3289 |
3360 |
3271 |
3325 |
2 |
2960 |
3442 |
3262 |
3238 |
3264 |
3242 |
3 |
2950 |
3435 |
3258 |
3234 |
3261 |
3237 |
4 |
1640 |
1895 |
1699 |
1682 |
1726 |
1710 |
5 |
1630 |
1878 |
1671 |
1652 |
1706 |
1686 |
6 |
1620 |
1858 |
1655 |
1632 |
1693 |
1672 |
7 |
1550 |
1784 |
1628 |
1613 |
1649 |
1638 |
8 |
1540 |
1770 |
1611 |
1595 |
1635 |
1624 |
9 |
1475 |
1678 |
1524 |
1506 |
1543 |
1528 |
10 |
1450 |
1647 |
1482 |
1469 |
1493 |
1482 |
11 |
1445 |
1633 |
1435 |
1420 |
1452 |
1440 |
12 |
1440 |
1596 |
1399 |
1383 |
1426 |
1412 |
13 |
1420 |
1572 |
1388 |
1371 |
1415 |
1401 |
14 |
1340 |
1466 |
1363 |
1351 |
1379 |
1369 |
15 |
1310 |
1452 |
1336 |
1319 |
1353 |
1338 |
16 |
1250 |
1336 |
1317 |
1302 |
1326 |
1314 |
17 |
1180 |
1312 |
1199 |
1187 |
1212 |
1202 |
18 |
1150 |
1293 |
1178 |
1174 |
1172 |
1171 |
19 |
1090 |
1212 |
1094 |
1091 |
1092 |
1090 |
20 |
1085 |
1116 |
977 |
975 |
974 |
972 |
21 |
950 |
1097 |
966 |
960 |
966 |
962 |
22 |
940 |
1062 |
956 |
950 |
962 |
955 |
23 |
920 |
1042 |
933 |
931 |
946 |
945 |
24 |
835 |
942 |
840 |
849 |
854 |
860 |
25 |
830 |
917 |
837 |
840 |
847 |
845 |
26 |
800 |
893 |
830 |
809 |
841 |
833 |
27 |
795 |
869 |
782 |
781 |
791 |
791 |
28 |
780 |
851 |
157 |
745 |
767 |
755 |
29 |
740 |
814 |
742 |
744 |
751 |
750 |
30 |
730 |
803 |
741 |
728 |
746 |
739 |
31 |
700 |
780 |
719 |
721 |
724 |
727 |
32 |
660 |
732 |
705 |
706 |
709 |
710 |
33 |
650 |
717 |
657 |
647 |
660 |
650 |
34 |
550 |
599 |
549 |
548 |
550 |
550 |
35 |
530 |
581 |
841 |
533 |
540 |
533 |
36 |
510 |
560 |
505 |
511 |
508 |
514 |
37 |
420 |
482 |
452 |
446 |
453 |
448 |
38 |
400 |
439 |
404 |
402 |
406 |
403 |
39 |
360 |
412 |
382 |
379 |
382 |
380 |
40 |
340 |
381 |
348 |
347 |
349 |
348 |
41 |
330 |
372 |
344 |
340 |
345 |
342 |
42 |
320 |
357 |
326 |
321 |
327 |
323 |
43 |
310 |
343 |
318 |
310 |
317 |
311 |
44 |
200 |
219 |
203 |
198 |
204 |
199 |
45 |
190 |
203 |
188 |
184 |
188 |
184 |
46 |
150 |
171 |
155 |
1542 |
155 |
153 |
47 |
120 |
137 |
128 |
124 |
128 |
125 |
48 |
110 |
97 |
99 |
95 |
100 |
96 |
49 |
105 |
59 |
61 |
59 |
61 |
59 |
50 |
100 |
58 |
56 |
52 |
56 |
51 |
51 |
90 |
54 |
45 |
50 |
45 |
50 |
|