| CO片段 | BH3片段 | d | b | d-b | r |
| HF下第9条复合物分子轨道(2.0) | |||||
| 7 (2.0) | 2 (2.0) | 0.000 | 0.000 | 0.000 | −0.771 |
| 7 (2.0) | 5 (0.0) | 0.166 | 0.000 | 0.166 | 0.000 |
| CCSD下第9条复合物自然轨道(1.953) | |||||
| 5 (1.950) | 2 (1.965) | 0.000 | −0.003 | 0.003 | −0.686 |
| 5 (1.950) | 5 (0.020) | 0.162 | 0.000 | 0.162 | 0.003 |
| 5 (1.950) | 8 (0.012) | 0.081 | 0.000 | 0.081 | 0.001 |