Vibrational Mode No | Species | Scaled Wavenumber (cm−1) | IR Intensity | Raman active | Depolarisation Ratio | Reduced Mass | Force Constants | Assignments | ||
HF/ 6-311G(dp) | B3LYP/ 6-311G(dp) | |||||||||
1 | A’’ | 137.2481 | −230.6710 | 208.2942 | 0.1224 | 0.7500 | 1.2500 | 0.0392 | C-C-N wagging | |
2 | A’ | 226.6361 | −42.0206 | 0.6154 | 0.3936 | 0.7500 | 1.0226 | 0.0011 | C-C-N in plane bending | |
3 | A’ | 247.6645 | 89.3826 | 0.6351 | 0.2869 | 0.7500 | 5.3105 | 0.0250 | C-C-N wagging | |
4 | A’ | 275.8585 | 147.0286 | 4.5510 | 3.2709 | 0.7367 | 6.9700 | 0.0888 | C-C-N wagging | |
5 | A’ | 307.8743 | 204.9280 | 2.1368 | 0.6190 | 0.7500 | 3.5819 | 0.0886 | C-C-N wagging | |
6 | A’ | 345.8385 | 244.5785 | 15.3787 | 0.0247 | 0.7500 | 6.1617 | 0.2172 | C-C-N wagging | |
7 | A’’ | 356.8178 | 302.1178 | 2.6068 | 0.8094 | 0.2306 | 2.7821 | 0.1496 | C N out-of-plane bending/C NH2 out-of-plan bending C-C-N wagging | |
8 | A’’ | 461.4438 | 428.0724 | 4.4791 | 2.2073 | 0.4070 | 3.5812 | 0.3866 | Ring torsion | |
9 | A’ | 504.7169 | 434.3379 | 0.3144 | 0.6073 | 0.7499 | 3.0109 | 0.3347 | Ring deformation | |
10 | A’ | 506.5976 | 437.5242 | 1.2760 | 6.9229 | 0.4661 | 6.1649 | 0.6953 | Ring deformation | |
11 | A’ | 594.4737 | 488.5073 | 10.2675 | 0.2770 | 0.7500 | 1.1149 | 0.1568 | Ring deformation | |
12 | A’ | 645.6247 | 538.3456 | 0.7472 | 2.8741 | 0.7500 | 7.5074 | 1.2819 | C-C-N in plane bending | |
13 | A’’ | 662.3708 | 548.7192 | 3.6029 | 7.7011 | 0.2418 | 5.1238 | 0.9090 | C-C-N wagging + C-H wagging | |
14 | A’ | 706.0825 | 623.3377 | 1.0183 | 2.5210 | 0.1731 | 6.2985 | 1.4419 | C-C-N in plane bending | |
15 | A’ | 721.8645 | 634.3828 | 3.1552 | 0.2450 | 0.7500 | 2.8630 | 0.6788 | C-C-N in plane bending | |
16 | A’’ | 763.2812 | 725.1374 | 4.5887 | 3.6809 | 0.0820 | 5.9401 | 1.8403 | C-C-N torsion + C-H wagging | |
17 | A’’ | 776.9993 | 740.0476 | 1.0834 | 24.6765 | 0.0675 | 5.7933 | 1.8694 | C-C-N wagging + C-H wagging | |
18 | A’ | 848.6116 | 764.0821 | 0.1320 | 0.9100 | 0.7500 | 3.9624 | 1.3630 | C-H wagging | |
19 | A’’ | 934.3313 | 825.2243 | 35.8976 | 0.1022 | 0.7500 | 1.7438 | 0.6997 | C-H wagging | |
20 | A’’ | 1016.0162 | 957.3793 | 1.9355 | 5.2794 | 0.0710 | 2.8161 | 1.5208 | C-H wagging | |
21 | A’ | 1105.1340 | 979.6123 | 0.7487 | 0.0901 | 0.7500 | 1.3218 | 0.7474 | C-H wagging | |
22 | A’’ | 1122.5903 | 999.9477 | 6.2985 | 4.9994 | 0.1563 | 1.5463 | 0.9110 | NH2 twisting C-H wagging | |
23 | A’ | 1141.9783 | 1055.0066 | 2.4242 | 0.0979 | 0.7500 | 1.5768 | 1.0340 | C-H in plane bending | |
24 | A’ | 1168.7041 | 1088.2283 | 5.4200 | 12.8089 | 0.3159 | 1.9768 | 1.3793 | C-H in plane bending | |
25 | A’ | 1211.5155 | 1126.9743 | 25.7020 | 6.0325 | 0.2407 | 1.8965 | 1.4191 | C-H in plane bending | |
26 | A’ | 1237.2237 | 1208.2387 | 1.2634 | 1.8696 | 0.6340 | 1.8834 | 1.6199 | C-H in plane bending | |
27 | A’ | 1306.7352 | 1258.3563 | 7.4179 | 40.5375 | 0.2081 | 2.5902 | 2.4165 | C H in-plane bending C=C stretching | |
28 | A’ | 1354.7238 | 1312.5856 | 5.2876 | 20.1536 | 0.2683 | 5.1622 | 5.2401 | C NH2 stretching C=C stretching |