| B3LYP/6-31G* | |||||
| 2-Hydroxy-4,6-dimethylpyridine-3-carbonitrile | 2-Chloro-4,6-dimethylpyridine-3-carbonitrile | ||||
| Atoms | Gas phase | PCM | Atoms | Gas phase | PCM |
| 1 C | 3.898 | 3.899 | 1 C | 4.014 | 4.014 |
| 2 C | 3.965 | 3.965 | 2 C | 3.976 | 3.975 |
| 3 C | 3.990 | 3.990 | 3 C | 3.991 | 3.990 |
| 4 C | 3.935 | 3.935 | 4 C | 3.937 | 3.937 |
| 5 C | 3.974 | 3.975 | 5 C | 3.976 | 3.976 |
| 6 H | 0.942 | 0.942 | 6 H | 0.940 | 0.941 |
| 7 N | 3.073 | 3.073 | 7 N | 3.112 | 3.113 |
| 8 C | 3.835 | 3.835 | 8 C | 3.832 | 3.832 |
| 9 H | 0.936 | 0.936 | 9 H | 0.934 | 0.933 |
| 10 H | 0.936 | 0.936 | 10 H | 0.934 | 0.933 |
| 11 H | 0.945 | 0.945 | 11 H | 0.944 | 0.944 |
| 12 C | 3.822 | 3.822 | 12 C | 3.819 | 3.819 |
| 13 H | 0.933 | 0.933 | 13 H | 0.931 | 0.931 |
| 14 H | 0.942 | 0.941 | 14 H | 0.931 | 0.931 |
| 15 H | 0.933 | 0.933 | 15 H | 0.940 | 0.940 |
| 16 C | 4.005 | 4.006 | 16 C | 4.006 | 4.006 |
| 17 N | 3.026 | 3.026 | 17 N | 3.031 | 3.031 |
| 18 O | 1.975 | 1.969 | 18 Cl | 1.259 | 1.251 |
| 19 H | 0.749 | 0.748 |
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