No.(i) | Symbola | Definitionb | Scale factors |
Stretching | |||
1 - 8 | ν(C-C) | R1, R2, R3, R4, R5, R6, R7, R8 | 0.94293 |
9 - 12 | ν(C-N) | r9, r10, r11, r12 | 0.9461 |
13 - 17 | ν(C-H) | P13, P14, P15, P16, P17 | 0.9225 |
18 - 19 | ν(CH2ss) | (P18+P19)//2, (P20+P21)//2 | 0.9192 |
20 - 21 | ν(CH2ass) | (P18-P19)//2, (P20-P21)//2 | 0.9192 |
22 | ν(N-H) | Q22 | 0.91287 |
In-Plane bending | |||
23 | βR1tri |
| 0.96557 |
24 | βR1sym |
| 0.96557 |
25 | βR1asy |
| 0.96557 |
26 | R2bend1 |
| 0.956 |
27 | R2bend2 |
| 0.956 |
28 - 33 | bCH |
| 0.9466 |
34 | bNH | . | 0.9466 |
35 - 36 | bCC |
| 0.9265 |
37 - 38 | bCH2sc |
| 0.95715 |
39 - 40 | bCH2Roc |
| 0.95715 |
41 - 42 | bCH2Wag |
| 0.95715 |
Out of plane bending | |||
43 - 47 | ωC-H | ω60, ω61, ω62, ω63, ω64 | 0.9654 |
48 | ωN-H | ω65 | 0.9654 |
49 - 50 | ωC-C | ω66, ω67 | 0.98700 |
Torsion |
| ||
51 | τR1tri |
| 0.98867 |
52 | τR1asy |
| 0.98867 |
53 | τR1sym |
| 0.98867 |
54 | R2torsion1 |
| 0.9966 |
55 | R2torsion2 |
| 0.9966 |
56 | τCH2 |
| 0.980 |
57 | τCCCC |
| 1.2000 |