| S.No. |
Observed frequencies(cm-1) |
Calculated frequencies (cm-1) with B3LYP/6-311++G**level |
PED (%) among the
internal coordinates |
| Infrared |
Raman |
Unscaled |
Scaled |
IRa (Ai) |
Ramanb (Ii) |
| 1 |
- |
3340 |
3536 |
3340 |
0.35 |
133.60 |
NH(100) |
| 2 |
3270 |
- |
3202 |
3270 |
82.29 |
08.59 |
CH(99) |
| 3 |
- |
3170 |
3197 |
3170 |
5.20 |
33.46 |
CH( 99) |
| 4 |
- |
3130 |
3185 |
3130 |
0.51 |
41.74 |
CH(97) |
| 5 |
3060 |
3070 |
3169 |
3070 |
90.43 |
322.89 |
CH (96) |
| 6 |
- |
- |
3122 |
3050 |
7.78 |
4.24 |
CH2ASS (57),CH2SS(42) |
| 7 |
3030 |
- |
3081 |
3030 |
25.54 |
52.85 |
CH2ASS (86),CH2SS(13) |
| 8 |
2950 |
2950 |
3065 |
2950 |
341.40 |
250.63 |
CH2ASS(88),CH2SS(11) |
| 9 |
2909 |
- |
3062 |
2909 |
153.64 |
19.09 |
CH2ASS (66),CH2SS(27) |
| 10 |
2880 |
- |
2957 |
2880 |
102.54 |
3.65 |
CH2SS(53),CH2ASS(40) |
| 11 |
2824 |
2830 |
2943 |
2830 |
350.04 |
172.67 |
CH2SS(83),CH2ASS(15) |
| 12 |
- |
2780 |
2942 |
2780 |
3.18 |
49.01 |
CH2SS (67),CH2ASS(31) |
| 13 |
2740 |
2750 |
2931 |
2750 |
155.53 |
54.78 |
CH2SS (86),CH2ASS(13) |
| 14 |
- |
- |
1628 |
1631 |
4.924 |
0.70 |
CC(39),CC(14),CC(14),bCH(14) |
| 15 |
1590 |
1595 |
1600 |
1595 |
303.26 |
225.13 |
CC(50),bCH (22),CC(11), |
| 16 |
- |
- |
1510 |
1517 |
5.69 |
0.99 |
CC (44), bCH (16),CC(14) |
| 17 |
- |
- |
1503 |
1500 |
5.04 |
3.70 |
CH2SCI (39),CH2W(37),bNH(14) |
| 18 |
- |
- |
1494 |
1485 |
3.99 |
12.76 |
CH2SCI (74),bNH (10),CH2W(6) |
| 19 |
- |
- |
1491 |
1480 |
21.50 |
1.54 |
bNH (58),CH2SCI(22),CH2W(7) |
| 20 |
1480 |
- |
1485 |
1477 |
0.29 |
11.14 |
CH2SCI (94) |
| 21 |
- |
1470 |
1483 |
1473 |
339.47 |
1.22 |
CH2SCI (96) |
| 22 |
1452 |
1450 |
1467 |
1453 |
314.0 |
76.14 |
CC (53), bCH (18),CC(9),CC(6) |
| 23 |
1442 |
- |
1424 |
1437 |
309.85 |
3.87 |
CH2W (27), bNH (24),CH2W(19) |
| 24 |
1390 |
- |
1410 |
1401 |
76.16 |
5.63 |
CH2W (37),CH2W(31),CN(8) |
| 25 |
- |
1380 |
1373 |
1378 |
215.30 |
18.64 |
bCH (42),CN(18), CH2TWI (13) |
| 26 |
1375 |
- |
1369 |
1363 |
229.40 |
1.39 |
CH2W(38),CH2W(34),CH2TWI(11) |
| 27 |
1340 |
1344 |
1351 |
1347 |
191.43 |
20.57 |
CH2W(44),CH2TWI(22),CN(9) |
| 28 |
1320 |
- |
1314 |
1321 |
207.94 |
11.59 |
CH2TWI(30),CC(20),bCH(16) |
| 29 |
- |
- |
1309 |
1309 |
6.33 |
4.87 |
CH2TWI (30),CC(15),CC4(14) |
| 30 |
1280 |
1285 |
1295 |
1288 |
92.76 |
22.58 |
CH2TWI (18),bCH (16),CN (12) |
| 31 |
1260 |
- |
1257 |
1259 |
90.65 |
2.12 |
CN (39), CH2TWI (26),bCH(9) |
| 32 |
1246 |
- |
1249 |
1245 |
29.62 |
1.17 |
bCH (23),CC(17), CH2TWI (15) |
| 33 |
1228 |
1230 |
1220 |
1229 |
368.60 |
62.21 |
CH2TWI (88) |
| 34 |
1184 |
1195 |
1186 |
1183 |
50.79 |
26.81 |
bCH (85),CC(12) |
| 35 |
1160 |
1166 |
1164 |
1162 |
91.76 |
31.44 |
bCH (21),CN(18),CN(14),CC(11) |
| 36 |
1140 |
1145 |
1155 |
1149 |
293.36 |
5.35 |
CN (43),bCH(14),CC(11),CC(11) |
| 37 |
- |
1130 |
1135 |
1128 |
9.24 |
28.99 |
CN (45),CC(11),CN(7) |
| 38 |
1120 |
- |
1128 |
1123 |
310.92 |
2.88 |
CC (62), tring1 (17), CH2RO (6) |
| 39 |
- |
1099 |
1089 |
1091 |
1.10 |
4.18 |
CH2RO (22), bCH(17),CC(13) |
| 40 |
- |
- |
1073 |
1073 |
1.03 |
1.74 |
CH2RO(72),CC(6) |
| 41 |
- |
- |
1067 |
1070 |
27.63 |
1.98 |
CH2RO (30), CC (25),bring1(14) |
| 42 |
1054 |
- |
1058 |
1052 |
182.14 |
3.95 |
CN (27), CC (12),CN(10),CC(9) |
| 43 |
1040 |
1030 |
1049 |
1041 |
267.97 |
298.08 |
CC (52),CCl(16), bring2 (5) |
| 44 |
- |
- |
987 |
982 |
0.42 |
0.31 |
CN(84),tring2(16) |
| 45 |
- |
- |
953 |
946 |
7.14 |
1.14 |
gCH (69),tring2(7) |
| 46 |
942 |
945 |
950 |
942 |
251.53 |
7.43 |
CC (27),CN(24),CN(16),bring2(12) |
| 47 |
922 |
- |
931 |
925 |
11.03 |
0.95 |
CH2RO (42),CN(11),gCH(11), CC(8) |
| 48 |
875 |
- |
876 |
869 |
72.18 |
7.25 |
CC (36),CN(27),bring2(9),CH2RO(6) |
| 49 |
- |
870 |
868 |
868 |
0.97 |
5.49 |
gCH(67),CN(8),CN(7),CH2TWI (5) |
| 50 |
850 |
855 |
865 |
856 |
31.78 |
1.68 |
gCH(76),tring2(13) |
| 51 |
789 |
- |
784 |
788 |
219.13 |
1.97 |
gNH (45),CN(24),CH2RO(15) |
| 52 |
763 |
- |
771 |
762 |
284.29 |
1.78 |
gCH (36),CN(13),bring2(12),tring2(9) |
| 53 |
750 |
750 |
757 |
750 |
294.77 |
11.67 |
bring1 (52),bring2(14),CN(12) |
| 54 |
725 |
730 |
740 |
729 |
127.50 |
24.00 |
bring1 (61),gCCl(15),gCH(10),gCN(8) |
| 55 |
680 |
685 |
690 |
688 |
126.75 |
23.56 |
CCl (34), bring2 (18),bring1(5),CC(5) |
| 56 |
610 |
627 |
630 |
625 |
149.01 |
16.36 |
bring1(39),bring2(15),CH2RO(10) |
| 57 |
550 |
560 |
565 |
561 |
82.29 |
3.91 |
bCN(58),gCH(13),gCN(11),bring1(6) |
| 58 |
525 |
530 |
529 |
530 |
199.12 |
5.73 |
bring2(40),gNH(12),CH2SCI(11) |
| 59 |
490 |
500 |
498 |
499 |
111.88 |
11.31 |
bCN (31),bCCL(19),gCN(7),tring2(6) |
| 60 |
- |
480 |
479 |
480 |
0.96 |
1.97 |
bring2(59),CH2SCI(21),CH2RO(7) |
| 61 |
- |
455 |
463 |
457 |
5.44 |
1.40 |
bring2 (51),gCCL(31),gCH(6) |
| 62 |
- |
429 |
423 |
426 |
2.69 |
35.69 |
bCCl 27),bring2(18),tring1(14) |
| 63 |
400 |
405 |
398 |
401 |
60.75 |
4.09 |
tring1(52),bring1(22),bCCl(6) |
| 64 |
- |
329 |
324 |
328 |
0.45 |
2.45 |
gCN (42),bCN(16),gCCl(10) |
| 65 |
- |
- |
307 |
315 |
6.06 |
1.60 |
gCN (31), tring1 (19),bring1(12) |
| 66 |
- |
270 |
276 |
270 |
1.28 |
5.17 |
tring1(46),bring1(10),CH2SCI(10) |
| 67 |
- |
- |
259 |
264 |
0.97 |
1.62 |
tring2(41),bCCL(9),bring2(9),bring1(6) |
| 68 |
- |
220 |
214 |
214 |
4.03 |
3.09 |
tring2(53),bNC(12),bCCL(7) |
| 69 |
- |
185 |
175 |
174 |
0.63 |
7.27 |
gCCL (32), tring2 (26),tring1(8) |
| 70 |
- |
102 |
101 |
100 |
0.11 |
5.52 |
tring2(37),tpiph(19),bNC(10),bCN(10) |
| 71 |
- |
- |
77 |
78 |
1.43 |
1.48 |
tring2 (26),tpiph(18), gCN(14),bring1(9) |
| 72 |
- |
- |
59 |
62 |
0.86 |
2.72 |
tpiph(60),gCN(8),bNC(6),tring1(5) |
|
