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)
aRelative absorption intensities normalized with highest peak absorption.
bRelative Raman intensities calculated and normalized to 100.
Table 10: Observed and B3LYP / 6−311++G** level calculated vibrational frequencies (in cm-1) of CPP.