B3LYP/6-31G*a | ||||
Force constant | 2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile | 2-Chloro-4,6-dimethylpyridine-3-carbonitrile | ||
Gas phase | PCM | Gas phase | PCM | |
f(nO-H) | 7.03 | 7.01 |
|
|
f(nCºN) | 17.77 | 17.91 | 17.82 | 17.06 |
f(nC-N) | 7.25 | 13.56 | 7.22 | 7.10 |
f(nC-C)A6 | 6.34 | 11.07 | 6.33 | 6.36 |
f(nC-C)CH3 | 4.40 | 5.38 | 4.40 | 4.49 |
f(nC-C)CºN | 5.46 | 6.22 | 5.42 | 5.48 |
f(nC-O) | 6.45 | 14.29 |
|
|
f(nC-Cl) |
|
| 3.20 | 3.00 |
f(δCH3) | 0.54 | 0.69 | 0.54 | 0.53 |
f(δC-O-H) | 0.79 | 2.30 |
|
|
f(δC-CºN) | 0.34 | 0.48 | 0.33 | 0.36 |