Calculated thermodynamic parameters of the title compound 3, HMBPP.
| Parameters | B3LYP/6-311++G(d,p) | CAM/B3LYP/6-311++G(d,p) | HF/6-311++G(d,p) |
|---|---|---|---|
| Zero-point vibrational energy (kcal mol−1) | 175.73761 | 178.90704 | 191.24474 |
| Rotational temperature (K) | 0.01817 | 0.01828 | 0.01817 |
| 0.00697 | 0.00699 | 0.00697 | |
| 0.00606 | 0.00608 | 0.00606 | |
| Rotational constant (GHZ) | |||
| X | 0.37856 | 0.38082 | 0.37856 |
| Y | 0.14537 | 0.14595 | 0.14537 |
| Z | 0.12625 | 0.12670 | 0.12606 |
| Total energy Etotal (kcal mol−1) | 189.340 | 194.339 | 206.246 |
| Translational | 0.889 | 0.889 | 0.889 |
| Rotational | 0.889 | 0.889 | 0.889 |
| Vibrational | 187.563 | 192.561 | 204.469 |