Mode of vibration | Calculated frequency (cm−1) | Vibrational assignments | |||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
HF/6-311++G(d,p) | B3LYP/6-311Â ++G(d,p) | MP2/6-31G(d) | MP2/6-31G++(d,p) | ||||||||||
Wave number | IR intensity | Raman intensity | Wave number | IR intensity | Raman intensity | Wave number Unscaled | IR intensity | Wave number Unscaled | IR intensity | ||||
Unscaled | Scaled | Unscaled | Scaled | ||||||||||
1 | 3915 | 3484 | 35.10 | 43.27 | 3572 | 3429 | 29.12 | 54.97 | 3692 | 22.36 | 3748 | 28.00 | NH2 asym. stretch |
2 | 3803 | 3385 | 45.10 | 137.44 | 3449 | 3311 | 38.09 | 206.13 | 3572 | 30.72 | 3619 | 29.03 | NH2 sym. stretch |
3 | 3350 | 2982 | 16.54 | 123.71 | 3266 | 3135 | 14.04 | 149.71 | 3239 | 13.72 | 3265 | 16.47 | CH stretch |
4 | 3321 | 2956 | 9.81 | 90.05 | 3192 | 3064 | 14.35 | 99.14 | 3217 | 6.33 | 3242 | 1.12 | CH stretch |
5 | 3315 | 2950 | 24.65 | 65.81 | 3179 | 3051 | 22.20 | 98.07 | 3212 | 22.09 | 3240 | 23.15 | CH stretch |
6 | 3251 | 2893 | 24.22 | 55.49 | 3106 | 2982 | 18.00 | 55.85 | 3197 | 10.91 | 3216 | 12.60 | CH3 asym. stretch |
7 | 3227 | 2872 | 19.50 | 69.72 | 3078 | 2955 | 13.02 | 86.15 | 3182 | 12.32 | 3198 | 12.32 | CH3 asym. stretch |
8 | 3173 | 2824 | 25.08 | 173.18 | 3027 | 2906 | 21.58 | 228.80 | 3101 | 16.92 | 3112 | 23.71 | CH3 sym. stretch |
9 | 1800 | 1602 | 41.26 | 30.49 | 1712 | 1643 | 35.17 | 25.38 | 1703 | 224.65 | 1690 | 232.70 | NH2 scissoring + C=C stretch |
10 | 1786 | 1590 | 72.47 | 3.54 | 1635 | 1570 | 34.32 | 1.70 | 1684 | 27.56 | 1669 | 42.39 | C=C stretch +NH2 scissoring |
11 | 1750 | 1558 | 51.56 | 15.42 | 1601 | 1537 | 57.64 | 10.37 | 1646 | 24.71 | 1636 | 27.98 | C–C stretch |
12 | 1656 | 1474 | 19.35 | 1.45 | 1590 | 1526 | 17.05 | 7.38 | 1558 | 55.80 | 1539 | 44.84 | CH3 asym. scissoring |
13 | 1609 | 1432 | 1.95 | 3.37 | 1556 | 1493 | 76.44 | 2.69 | 1548 | 2.25 | 1532 | 18.42 | C=C stretch |
14 | 1605 | 1428 | 0.25 | 8.79 | 1512 | 1451 | 7.62 | 8.81 | 1545 | 7.14 | 1522 | 8.95 | CH3 sym. scissoring |
15 | 1568 | 1396 | 43.00 | 3.71 | 1454 | 1396 | 2.83 | 6.68 | 1501 | 76.96 | 1486 | 79.28 | C=C stretch + CH3 sym. scissoring |
16 | 1535 | 1366 | 1.95 | 5.46 | 1412 | 1356 | 3.62 | 9.65 | 1467 | 2.02 | 1451 | 1.16 | CH3 sym. scissoring |
17 | 1451 | 1291 | 0.25 | 3.07 | 1351 | 1297 | 5.84 | 9.76 | 1426 | 22.30 | 1420 | 29.75 | C–NH2 stretch + CC stretch |
18 | 1429 | 1272 | 43.00 | 11.87 | 1331 | 1278 | 29.93 | 10.73 | 1368 | 1.27 | 1357 | 1.36 | C=N stretch |
19 | 1288 | 1146 | 24.37 | 5.99 | 1302 | 1250 | 6.23 | 1.55 | 1351 | 8.57 | 1340 | 12.77 | CH in-plane-bending |
20 | 1277 | 1137 | 16.11 | 4.36 | 1224 | 1175 | 14.35 | 4.78 | 1232 | 7.97 | 1222 | 11.87 | C–CH3 stretch |
21 | 1243 | 1106 | 8.55 | 5.81 | 1172 | 1125 | 2.56 | 5.91 | 1185 | 0.94 | 1172 | 1.02 | CH in-plane-bending |
22 | 1156 | 1029 | 4.78 | 0.06 | 1081 | 1037 | 0.62 | 0.53 | 1118 | 0.88 | 1106 | 0.91 | CH in-plane-bending |
23 | 1139 | 1014 | 5.70 | 7.65 | 1073 | 1030 | 3.77 | 0.06 | 1081 | 3.27 | 1066 | 3.24 | CH3 rocking |
24 | 1105 | 983 | 0.04 | 0.74 | 1002 | 958 | 11.18 | 2.83 | 1052 | 5.68 | 1045 | 4.63 | Ring breathing |
25 | 1099 | 978 | 3.54 | 1.09 | 998 | 958 | 5.90 | 23.56 | 1019 | 3.53 | 1017 | 2.90 | Trigonal bending |
26 | 1078 | 959 | 7.91 | 26.89 | 978 | 939 | 0.43 | 0.26 | 976 | 7.60 | 968 | 9.54 | CH out-of-plane |
27 | 1020 | 908 | 12.26 | 1.48 | 959 | 921 | 6.84 | 2.83 | 922 | 3.24 | 902 | 3.29 | CCC in-plane-bending |
28 | 947 | 843 | 22.00 | 0.20 | 863 | 828 | 10.45 | 0.08 | 835 | 0.59 | 811 | 0.16 | CH out-of-plane |
29 | 893 | 795 | 54.97 | 1.40 | 813 | 780 | 36.36 | 0.69 | 793 | 45.98 | 783 | 10.41 | CH out-of-plane |
30 | 836 | 744 | 4.24 | 1.04 | 777 | 746 | 1.00 | 18.62 | 787 | 9.82 | 771 | 35.11 | CH out-of-plane |
31 | 827 | 736 | 0.18 | 16.53 | 759 | 729 | 1.16 | 0.28 | 728 | 266.44 | 699 | 276.48 | CCC in-plane-bending |
32 | 678 | 603 | 53.40 | 2.24 | 607 | 583 | 26.71 | 1.72 | 659 | 109.50 | 608 | 59.48 | CH2Â +Â twisting in CH3 |
33 | 623 | 554 | 16.96 | 8.29 | 759 | 729 | 2.28 | 8.49 | 579 | 6.33 | 577 | 13.57 | CNC in-plane-bending |
34 | 576 | 513 | 226.60 | 0.96 | 523 | 502 | 4.10 | 5.15 | 545 | 22.34 | 523 | 2.88 | CCC in-plane-bending |
35 | 559 | 498 | 2.48 | 6.74 | 477 | 457 | 207.64 | 1.28 | 525 | 4.39 | 476 | 15.88 | NH2 wagging |
36 | 496 | 441 | 44.98 | 0.85 | 454 | 436 | 55.99 | 0.58 | 443 | 19.25 | 434 | 1.42 | C–NH2 in-plane bending |
37 | 469 | 417 | 2.05 | 0.20 | 439 | 421 | 6.02 | 1.19 | 436 | 1.26 | 414 | 15.25 | CCC out-of-plane + CNC out-of-plane |
38 | 383 | 341 | 36.68 | 0.60 | 377 | 362 | 55.61 | 0.50 | 345 | 37.72 | 343 | 30.42 | C–NH2 out-of-plane |
39 | 313 | 279 | 2.93 | 0.76 | 294 | 282 | 2.76 | 0.78 | 294 | 2.89 | 292 | 2.69 | C–CH3 in-plane bending + C-NH2 in-plane bending |
40 | 241 | 214 | 4.88 | 0.99 | 210 | 202 | 2.08 | 0.86 | 211 | 3.83 | 200 | 3.53 | C–CH3 out-of-plane + C-NH2 in-plane bending |
41 | 210 | 187 | 5.25 | 0.73 | 197 | 189 | 5.24 | 0.91 | 196 | 3.64 | 185 | 3.59 | CCC out-of-plane |
42 | 71 | 63 | 0.09 | 0.25 | 147 | 141 | 0.31 | 0.37 | 36 | 0.17 | 83 | 0.14 | CH3 torsion |