| 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 |
3300 |
- |
3501 |
3300 |
20.45 |
2.368 |
NH (100) |
| 2 |
- |
3071 |
3199 |
3071 |
0.572 |
226.58 |
CH(96) |
| 3 |
3060 |
- |
3190 |
3060 |
20.53 |
8.55 |
CH(94) |
| 4 |
- |
3000 |
3177 |
3000 |
0.14 |
92.62 |
CH(94) |
| 5 |
2993 |
- |
3165 |
2993 |
29.95 |
2.02 |
CH(92) |
| 6 |
- |
2955 |
3122 |
2955 |
2.30 |
121.85 |
OCH3ops (47),OCH3ips(35),OCH3SS (18) |
| 7 |
2940 |
- |
3117 |
2946 |
97.79 |
18.18 |
CH2ASS (50),CH2SS4 (49) |
| 8 |
2915 |
- |
3077 |
2915 |
27.43 |
10.84 |
OCH3ips (59),OCH3SS (30), OCH3ops (10) |
| 9 |
- |
- |
3074 |
2881 |
6.80 |
42.55 |
CH2ASS (87), CH2SS2 (9) |
| 10 |
- |
- |
3074 |
2880 |
2.23 |
0.93 |
CH2ASS (85), CH2SS3 (12) |
| 11 |
- |
- |
3065 |
2879 |
4.30 |
2.92 |
OCH3SS (50), OCH3ops (42),OCH3ips(6) |
| 12 |
- |
|
3024 |
2867 |
5.10 |
7.23 |
CH2ASS (68),CH2SS (26),CH2SS2(5) |
| 13 |
- |
2835 |
3021 |
2835 |
5.30 |
139.04 |
CH2SS (77),CH2ASS (14),CH2SS (6) |
| 14 |
2829 |
- |
3010 |
2829 |
104.399 |
6.86 |
CH2SS (78),CH2ASS (15),CH2SS (6) |
| 15 |
2742 |
2740 |
2915 |
2734 |
36.97 |
110.84 |
CH2SS (50),CH2ASS (49) |
| 16 |
2680 |
- |
2901 |
2680 |
21.08 |
30.22 |
CH2SS (69),CH2ASS (30) |
| 17 |
1630 |
- |
1634 |
1632 |
9.19 |
7.18 |
CC (30),CC (21),bCH(17),CC(17) |
| 18 |
1591 |
1595 |
1609 |
1596 |
61.58 |
110.65 |
CC(42),bCH (19),CC(11),CC (8) |
| 19 |
- |
- |
1522 |
1509 |
169.72 |
3.19 |
CC (36),bCH(18),CC(13),CN(7) |
| 20 |
1500 |
1500 |
1507 |
1500 |
0.32 |
10.41 |
OCH3ipb (79),OCH3op (12) |
| 21 |
- |
- |
1502 |
1476 |
12.28 |
6.18 |
CC (34),CH2SCI (21), bCH (13) |
| 22 |
- |
- |
1498 |
1468 |
12.29 |
12.23 |
CH2SCI (68), bCH (13) |
| 23 |
- |
- |
1487 |
1462 |
4.24 |
3.73 |
CH2SCI (80),bNH ( 8) |
| 24 |
- |
- |
1486 |
1456 |
6.55 |
2.27 |
CH2SCI (87) |
| 25 |
- |
- |
1483 |
1445 |
90.39 |
12.04 |
CH2SCI (89) |
| 26 |
- |
1460 |
1482 |
1443 |
14.52 |
3.57 |
bNH (58),CH2SCI (16),CH2TWI(9) |
| 27 |
1450 |
1440 |
1476 |
1440 |
4.96 |
9.95 |
OCH3opb (80),bCH (9) |
| 28 |
- |
|
1460 |
1413 |
7.98 |
5.25 |
CH2WAG(72),CN(7),CH2TWI (6) |
| 29 |
- |
- |
1413 |
1394 |
9.69 |
4.59 |
CH2WAG (72),CH2TWI(9),CC(7) |
| 30 |
1390 |
- |
1398 |
1374 |
52.65 |
4.45 |
CH2WAG (76),CC(7),CH2TWI (6) |
| 31 |
- |
1380 |
1379 |
1359 |
1.547 |
4.82 |
CH2WAG(70), CH2TWI(15) |
| 32 |
- |
- |
1364 |
1353 |
9.266 |
14.56 |
CH2TWI (36),CH2WAG (20),CN(12) |
| 33 |
- |
1350 |
1360 |
1342 |
11.84 |
3.32 |
CH2TWI (59),CH2WAG (11),CH2RO (10) |
| 34 |
1336 |
- |
1346 |
1318 |
3.49 |
7.02 |
OCH3sb(49),OCH3ipb(22),CC( 9),CC(5) |
| 35 |
1318 |
- |
1320 |
1317 |
61.99 |
13.29 |
CC (25),CC (15),CC (15),CC(14) |
| 36 |
1300 |
1300 |
1301 |
1294 |
16.75 |
1.77 |
bCH (41),CH2TWI(18),CC(8) |
| 37 |
1282 |
1280 |
1272 |
1270 |
18.38 |
2.12 |
bCH (50), CH2TWI (19),CH2WAG(8) |
| 38 |
- |
1250 |
1258 |
1250 |
88.18 |
26.23 |
OCH3ipr(50),CO(18),OCH3opr(6) |
| 39 |
1236 |
- |
1234 |
1237 |
172.97 |
35.57 |
CC(18),CH2TWI(17),CN (17) |
| 40 |
1200 |
1200 |
1213 |
1205 |
17.29 |
4.30 |
CH2TWI (43),CN (10),CO(7) |
| 41 |
- |
- |
1198 |
1204 |
0.62 |
10.12 |
CH2TWI (22),CO1(16),bCH (12) |
| 42 |
1182 |
1177 |
1184 |
1179 |
50.57 |
4.11 |
CN(26),bCH (24),CH2TWI (10),CH2RO (9) |
| 43 |
- |
- |
1175 |
1174 |
8.59 |
5.96 |
bCH (48),CN(15),CH2RO(8),CC(7) |
| 44 |
- |
1166 |
1166 |
1164 |
3.84 |
9.08 |
OCH3opr (65),OCH3ip (23) |
| 45 |
1155 |
- |
1153 |
1155 |
17.74 |
6.28 |
CN(53), tring1(13) |
| 46 |
1136 |
1140 |
1140 |
1131 |
74.90 |
1.36 |
CN (57), CC(17),CN(11) |
| 47 |
- |
1120 |
1119 |
1120 |
65.58 |
3.61 |
CO(26), bCH (20),CC(19),CN(6) |
| 48 |
1118 |
- |
1068 |
1090 |
22.76 |
4.91 |
CO (38),bCH (11),bring1(9),bring2(7) |
| 49 |
1064 |
1055 |
1054 |
1059 |
58.90 |
3.45 |
CH2RO (21), bring2 (17),bring1(17) |
| 50 |
- |
- |
1039 |
1054 |
22.39 |
35.05 |
bCH (48), CC (15),CH2RO (12),bring1(10) |
| 51 |
- |
- |
1032 |
1050 |
3.56 |
1.37 |
CH2RO(66),bNH (12),CH2TWI (10) |
| 52 |
1031 |
- |
1026 |
1029 |
82.94 |
9.13 |
CN(40),CC(18),CN( 9),bring1(9),CH2WAG (5) |
| 53 |
- |
- |
982 |
981 |
0.10 |
0.16 |
CC (83), tring2(17) |
| 54 |
- |
940 |
951 |
946 |
33.42 |
0.24 |
gCH (85), tring2(9) |
| 55 |
945 |
- |
949 |
942 |
25.79 |
4.48 |
CN(29), CN(25),bring2(15),CH2TWI(8) |
| 56 |
925 |
- |
926 |
915 |
11.48 |
0.48 |
CC(47),CN(10),bCN( 8),CH2WAG (7) |
| 57 |
908 |
- |
880 |
874 |
39.33 |
12.45 |
CH2RO (21),CN (14), CC (14),gNH(10) |
| 58 |
879 |
870 |
872 |
863 |
0.43 |
0.89 |
gCH (60),CN( 9), (9),CN(6) |
| 59 |
- |
- |
847 |
860 |
0.98 |
2.27 |
gCH (63), tring2 (14),CH2RO(7) |
| 60 |
- |
790 |
806 |
791 |
70.74 |
26.94 |
CH2RO (26), CO( 11),CN(11),CN(7) |
| 61 |
792 |
- |
791 |
783 |
1.15 |
1.80 |
gNH (24),CN (13),bring2(9), bring1 (8) |
| 62 |
- |
- |
775 |
758 |
108.90 |
1.48 |
gCH (76),gNH (8) |
| 63 |
- |
- |
763 |
740 |
6.67 |
1.19 |
bring1 (53),gOCO(15),gCN(9),gCH (8) |
| 64 |
750 |
720 |
720 |
720 |
3.24 |
28.25 |
bring1 (19),gNH (18),CN(11),CH2RO(7) |
| 65 |
- |
622 |
632 |
631 |
46.90 |
10.66 |
bring1(32),bring1(14),CH2RO(14) tring2(9) |
| 66 |
625 |
575 |
594 |
588 |
34.39 |
1.26 |
bring2 (48),gOCO(10),gCH (9),bCOC(7) |
| 67 |
583 |
565 |
565 |
556 |
1.06 |
6.51 |
bring2(31),bring1(18),tring2(12) |
| 68 |
542 |
542 |
550 |
547 |
33.96 |
1.81 |
bCO (16), bring1 (15),bring2(13),tring2(7) |
| 69 |
512 |
516 |
518 |
516 |
41.39 |
3.09 |
bCO (17),gOCO(12),bNC(12),gCN(12) |
| 70 |
488 |
- |
492 |
490 |
30.50 |
0.20 |
bring2(52),CH2SCI (22),CH2RO(7) |
| 71 |
471 |
470 |
481 |
473 |
20.20 |
4.05 |
bCN(24),bring1(21),gOCO(15),bring2(10) |
| 72 |
- |
420 |
407 |
410 |
14.85 |
5.41 |
bCN(21),tring1(20),tring2(18),gCN(14) |
| 73 |
- |
355 |
365 |
357 |
2.78 |
2.91 |
tring1 (47),bring1(16),gCH(12),bCOC (11) |
| 74 |
- |
- |
346 |
330 |
2.94 |
0.61 |
gCN (32), tring1 (17),bNC(11),bCO(9) |
| 75 |
- |
312 |
300 |
303 |
3.60 |
3.34 |
gCN (31),tring1(20),gOCO(9), gCN(9) |
| 76 |
- |
277 |
277 |
272 |
2.96 |
3.73 |
tring1 (23),bring2(15),bring1(10),CN3(9) |
| 77 |
- |
235 |
266 |
241 |
1.96 |
0.37 |
tring1(67),CH2SCI (12),bNC (6) |
| 78 |
- |
200 |
225 |
206 |
5.84 |
0.56 |
tring2(47),tring1(17),bNC(11),gOCO(5) |
| 79 |
- |
- |
175 |
151 |
2.32 |
0.66 |
gOCO(28),tOCH3(23),bCOC (10),tring1(9) |
| 80 |
- |
136 |
153 |
135 |
0.60 |
2.11 |
tOCH3 (50),gOCO (29),bCOC(6) |
| 81 |
- |
- |
113 |
108 |
0.13 |
0.64 |
tring2(27),tpiph(15),bNC(13),tring1(11) |
| 82 |
- |
- |
87 |
85 |
0.55 |
0.27 |
tring2 (22),tring1 (16), gOCO (12),tpiph (12) |
| 83 |
- |
- |
72 |
72 |
4.02 |
0.61 |
tCOC (60), tpiph (9),tring1(7),gCN(5) |
| 84 |
- |
- |
69 |
64 |
0.82 |
2.13 |
tpiph (50),tCOC(16),bCN(6) |
|
