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Table A.1
Ab initio rotational parameters for formamide (from the B3LYP/6+311+G(3df,2pd) calculation).
| Parameter | Value | Tgg/Bg |
|
|
||
| A (MHz) | 73 818.88 | |
| B (MHz) | 11 393.02 | |
| C (MHz) | 9869.75 | |
| Taa (kHz) | –1369.8 | − 7.5 × 10-5 |
| Tbb (kHz) | –10.916 | − 3.9 × 10-6 |
| Tcc (kHz) | –4.732 | − 1.9 × 10-6 |
| Tab (kHz) | 31.187 | |
| Tac (kHz) | 27.362 | |
| Tbc (kHz) | 6.957 | |
| 2R5 (kHz) | 3.458 | |
| R6 (kHz) | –0.0108 | |
|
2.9 × 10-7 | |
|
2.8 × 10-8 | |
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