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Table B.1
CCSD/cc-pVTZ Structures of three conformers of CH3 CH(NH2)CN.
| Conformer | Ia | II | III |
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| Bond length (pm) | |||
| N1-C2 | 115.6 | 115.5 | 115.5 |
| C2-C3 | 148.6 | 147.8 | 147.8 |
| C3-N4 | 145.9 | 146.2 | 146.3 |
| C3-C7 | 152.5 | 153.2 | 152.6 |
| C3-H11 | 109.0 | 109.1 | 109.6 |
| N4-H5 | 101.2 | 101.3 | 101.2 |
| N4-H6 | 101.3 | 101.2 | 101.2 |
| C7-H8 | 108.9 | 109.0 | 108.9 |
| C7-H9 | 108.8 | 109.0 | 109.0 |
| C7-H10 | 109.1 | 109.0 | 108.8 |
| Angles (deg) | |||
| C2-C3-N4 | 113.1 | 108.5 | 108.5 |
| C2-C3-C7 | 110.0 | 109.6 | 110.2 |
| C2-C3-H11 | 106.8 | 106.5 | 106.0 |
| N4-C3-C7 | 110.0 | 115.5 | 109.6 |
| N4-C3-H11 | 107.7 | 107.3 | 113.5 |
| C7-C3-H11 | 109.1 | 109.2 | 108.9 |
| C3-N4-H5 | 110.3 | 109.6 | 108.6 |
| C3-N4-H6 | 109.5 | 108.8 | 110.3 |
| H5-N4-H6 | 106.4 | 106.6 | 106.7 |
| C3-C7-H8 | 111.0 | 111.3 | 110.9 |
| C3-C7-H9 | 109.0 | 109.4 | 109.4 |
| C3-C7-H10 | 110.3 | 110.3 | 109.8 |
| H8-C7-H9 | 109.6 | 108.7 | 108.5 |
| H8-C7-H10 | 108.3 | 108.5 | 109.3 |
| H9-C7-H10 | 108.8 | 108.6 | 108.8 |
| N1-C2-C3 | 178.0 | 177.8 | 179.0 |
| N1-C2-C7 | 144.0 | 141.9 | 144.6 |
| Dihedral angle (deg) | |||
| C2-C3-N4-H5 | –56.3 | 65.8 | –178.0 |
| C2-C3-N4-H6 | 60.5 | –178.1 | –61.3 |
| C7-C3-N4-H5 | –179.7 | –57.7 | 61.6 |
| C7-C3-N4-H6 | –63.0 | 58.4 | 178.2 |
| H11-C3-N4-H5 | 61.5 | –179.6 | –60.4 |
| H11-C3-N4-H6 | 178.2 | –63.5 | 56.3 |
| C2-C3-C7-H8 | 57.0 | 57.8 | 58.7 |
| C2-C3-C7-H9 | 177.7 | 177.9 | 178.4 |
| C2-C3-C7-H10 | –63.0 | –62.7 | –62.3 |
| N4-C3-C7-H8 | –177.8 | –179.4 | 178.1 |
| N4-C3-C7-H9 | –57.1 | –59.2 | –62.2 |
| N4-C3-C7-H10 | 62.2 | 60.2 | 57.1 |
| H11-C3-C7-H8 | –59.8 | –58.5 | –57.2 |
| H11-C3-C7-H9 | 60.9 | 61.7 | 62.5 |
| H11-C3-C7-H10 | –179.8 | –178.9 | –178.2 |
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