Table 2
Experimental and theoretical frequencies (in cm-1) and integrated band strengths (cm molecule-1) of pure CH
NHCH2OH and CH
NHCH2OH.
| Experimental values | Theoretical B3LYP/6-31G** | ||||
| Mode | Position 14N | band strengtha | Δν(14N−15N)b | intensities | Δν(14N–15N)b |
| (cm-1) | (cm molec-1) | (cm-1) | (%) | (cm-1) | |
|
|
|||||
| ν(OH) | 3072 | 1.7 × 10-17 | 5 | 7 | 0 |
| ν(NH) | 3260 | 1.4 × 10-17 | 7 | <1 | 8 |
| ν(CH3) | 2981 | 0 | 10 | 0 | |
| ν(CH3) | 2949 | −1 | 28 | 0 | |
| ν(CH3) | 2888 | 0 | 65 | 0 | |
| ν(CH) | 2868 | −1 | 100 | 0 | |
| δ(CH) | 1490 | 0 | 3 | 0 | |
| δ(CH) | 1475 | 0 | 3 | 0 | |
| δ(CH) | 1455 | 0 | 7 | 1 | |
| δ(CH) +δ(NH) | 1445 | 0 | 11 | 2 | |
| δ(CH)+δ(NH) | 1414 | 6 × 10-19 | 0 | 17 | 4 |
| δ(OH)+δ(CH) | 1376 | 7 × 10-19 | 2 | 42 | 0 |
| δ(OH)+δ(CH) | 1305 | 1.4 × 10-19 | 0 | 3 | 0 |
| ρ(CH) | 1225 | 11 | 10 | 6 | |
| ν(C–O) | 1146 | 3.5 × 10-19 | 6 | 3 | 4 |
| ν(C–N) | 1120 | 4.7 × 10-19 | 11 | 60 | 13 |
| ν(C–N)+ ν(C–O) | 1063 | 0 | 25 | 3 | |
| ν(C–O) | 1031 | 4.3 × 10-19 | 3 | 77 | 4 |
| δ(OH) | 1009 | 2.3 × 10-18 | 1 | 14 | 1 |
| ν(CN) | 870 | 1.6 × 10-18 | 5 | 10 | 6 |
Notes. Vibration mode: stretching (ν), bending (δ), rocking (ρ). Theoretical calculations are performed using the B3LYP method with the 6-31G** basis set. The theoretical intensities are normalized.
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