Calculated freq. cm−1 Scaled freq. (1 ) cm−1 Scaled freq. (2 ) cm−1 FTIR freq. cm−1 IR intensity Assignment of vibrational modes Direction of polarization 3602 3475 3459 3203 68
(13N–14H)Along 13N–14H 3272 3156 3144 1
(15C–18H) +
(17C–21H)Along 13H–11C 3233 3119 3107 8.78
(15C–18H) +
(17C–21H)Per R1 3228 3114 3102 1.69
(3C–2H) +
(2C–23H) +
(1C–7H)Along 6C–5H 3224 3110 3098 0.23
(3C–2H) +
(1C–7H)Per R1 3203 3090 3078 3045 3.32
(3C–2H) +
(2C–23H) +
(1C–7H)Along 2C–23H 3137 3026 3015 0.09
(9H–8C–10H)Per R1 3093 2984 2973 3.43
(9H–8C–10H)Along 11C–12O 1746 1684 1688 1687 266.85
(11C=12O)Along 13N–14H 1627 1569 1574 9.20
(C–C)R2Along R2 1603 1546 1551 1550 37.68
(C–C)R2Per R1 1582 1526 1531 430.27
(C–C)R2 +
(C–N)R2 +
(6C–13C) +
(15–18H)Per R2 1525 1471 1477 107.34
(15C–21H) +
(15C–18H) +
(13N–14H)Along 11H–12O 1474 1422 1428 1436 9.00 Scissoring (9H–8C–10H) +
(13N–14H) Along 11H–12O 1468 1416 1423 63.64
(C–H)R2)Along R2 1465 1413 1420 16.52
(1C–7H) +
(3C–22H) +
(13N–14H) +
(5C–8C)Per14H plane 1459 1407 1414 26.22 Scissoring (9H–8C–10H) +
(13N–14H) Containing 13N–14H 1349 1301 1309 62.92
(21C–7H) +
(15C–18H)Along 13N–16C 1335 1288 1296 4.25 Rocking (9H–8C–10H) +
(C–H)R1 Along 8C–5C 1334 1287 1295 1286 1.05
(9H–8C–10H) +
(C–H)R1Per R1 1306 1260 1268 112.91
(13N–14H) +
(16C–19S)Plane containing 17N directed along R1 1251 1206 1215 1.41
(C–N)R2 +
(9H–8C–10H)Per R1 1226 1182 1192 53.76
(1C–7H) +
(3C–22H) +
(15C–18H) + rocking (9H–8C–10H)Along 8C–11C 1220 1177 1186 43.98
(15C–8H) +
(13N–14H) +
(3C–22H) + rocking (9H–8C–10H)Along 17N–16C 1196 1153 1163 9.49
(C–H)R2 +
(9H–8C–10H)Per R1 1181 1139 1149 30.16
(15C–18H) +
(13N–14H)Along 13N–14H 1172 1130 1140 1141 16.73
(9H–8C–10H) +
(2C–23H)Per R1 1101 1062 1072 13.16
(C–H)R2Along 11C–12O 1088 1049 1060 9.84 Scissoring (18H–15C–21C–17H) Along R2 1086 1047 1058 8.96
(3C–22H) +
(1C–7H) + rocking (9H–8C–10H) +
(6C–25Cl)Along R1 987 952 963 0.33
(C–H)R2Plane containing 13N directed to R1 975 940 952 931 7.78
(9H–8C–10H) +
(C–H)R1 939 905 918 41.74 Rocking (9H–8C–10H) Per R1 909 877 889 0.06
(1C–7H) +
(3C–22H)Along R2 897 865 878 3.26
(18H–25C–21C–17H)Per R1 882 850 863 856 6.68 In plane R1 bending Along R1 855 824 838 3.10 Ring R2 breathing (9H–8C–10H) Along R2 787 759 773 785 38.64
(C–H)R3In between 13N–14H 783 755 769 761 23.20
(C–H)R2 + R1 breathingPlane containing 13N directed to R1 767 740 754 67.40 In plane R2 bending +
(9H–8C–10H) Per R1 718 692 707 692 39.09
(15C–18H) +
(21C–17H)Per R1 661 637 652 11.08
(R1) + R(9H–8C–10H)Along 16C–21H 631 608 624 29.47
(13N–14H) +
(16C–20N–15C)Per R1 624 602 617 592 8.67
(C–H)R1 +
(19S–15C–20C) + Rocking (9H–8C–10H)Per R1 563 543 559 2.16
(R1) +
(13N–14H) + rocking (9H–8C–10H)Per R1 559 539 555 12.84 Twisting R1 + rocking (9H–8C–10H) Per R2 511 493 509 11.14
(R1) +
(13N–14H)Per R1 486 468 485 8.55
(1C–2C–3C) +
(CH)R2 +
(9H–8C–10H)Per R2 478 461 478 4.74
(R2) + R(9H–8C–10H)Per R2 424 409 426 4.28
(4C–24Cl) +
(1C–2C–3C)Along 10C–11O 404 389 407 5.09
(CH)R2 + R(9H–8C–10H) +
(C–Cl)R2Per R1
