| Empirical | Chemical Name | Expt. | PM7 |
PM6 |
| CPH | Methinophosphide | 52.70 | 11.84 | 5.64 |
| CPH5 | Methylphosphine | -7.00 | -0.75 | 0.40 |
| C2PH5 | Phosphetethene | 28.40 | -0.19 | -6.92 |
| C2PH7 | Dimethylphosphine | -15.00 | -1.32 | -2.80 |
| C2PH7 | Ethylphosphine | -12.00 | -0.27 | 0.67 |
| C3PH9 | Trimethylphosphine | -22.50 | 0.65 | -7.76 |
| C3PH10 | Protonated trimethylphosphine | 114.00 | -7.15 | -10.80 |
| C4PH11 | Diethylphosphine | -25.00 | 2.22 | -0.46 |
| C18PH15 | Triphenylphosphine | 78.50 | -11.43 | -10.99 |