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)
Table 9: Observed and B3LYP / 6−311++G** level calculated vibrational frequencies (in cm-1) of MPP.