| Parameters | In gas phase B3LYP/6-31G(d, p) | In water phase B3LYP/6-31G(d, p) |
| Zero point vibration energy (kcal∙mol−1) | 43.54426 | 93.82020 |
| Rotational constants (GHz) |
|
|
| A | 5.28270 | 0.38260 |
| B | 3.38410 | 0.25372 |
| C | 2.06675 | 0.23002 |