| Empirical | Chemical Name | Expt. |
PM7 |
PM6 |
RM1 |
PM3 |
AM1 |
MNDOD |
MNDO |
| C3H4 | Cyclopropene | 0.45 |
-0.28 |
-0.27 |
-0.08 |
-0.06 |
-0.09 |
0.03 |
0.03 |
| C3H4 | Propyne | 0.78 |
0.35 |
0.44 |
-0.31 |
-0.42 |
-0.38 |
-0.66 |
-0.66 |
| C3H6 | Propene | 0.37 |
0.21 |
0.26 |
-0.09 |
-0.14 |
-0.14 |
-0.33 |
-0.33 |
| C3H8 | Propane | 0.08 |
-0.03 |
-0.02 |
-0.06 |
-0.08 |
-0.08 |
-0.08 |
-0.08 |
| C4H6 | Bicyclobutane | 0.68 |
-0.37 |
-0.35 |
-0.28 |
-0.25 |
-0.26 |
-0.27 |
-0.27 |
| C4H6 | Cyclobutene | 0.13 |
0.29 |
0.25 |
0.02 |
0.02 |
0.04 |
-0.05 |
-0.05 |
| C5H6 | Cyclopentadiene | 0.42 |
0.38 |
0.30 |
0.07 |
0.11 |
0.11 |
-0.24 |
-0.24 |
| C5H8 | Cyclopentene | 0.20 |
0.26 |
0.22 |
-0.04 |
-0.05 |
-0.03 |
-0.15 |
-0.15 |
| C6H6 | Fulvene | 0.42 |
0.15 |
-0.15 |
0.08 |
0.24 |
0.27 |
0.27 |
0.27 |
| C7H8 | Toluene | 0.36 |
0.28 |
0.32 |
-0.06 |
-0.10 |
-0.10 |
-0.31 |
-0.31 |
| CNH | Hydrogen cyanide | 2.98 |
-0.21 |
-0.33 |
-0.40 |
-0.28 |
-0.62 |
-0.48 |
-0.48 |
| CNH5 | Methylamine | 1.31 |
0.70 |
0.72 |
0.17 |
0.08 |
0.19 |
0.17 |
0.17 |
| C2NH3 | Acetonitrile | 3.92 |
0.01 |
-0.09 |
-0.72 |
-0.71 |
-1.03 |
-1.29 |
-1.29 |
| C2NH3 | Methyl isocyanide | 3.85 |
-1.03 |
-0.51 |
-1.05 |
-0.16 |
-1.03 |
-1.68 |
-1.68 |
| C2NH5 | Ethyleneimine (Azirane) | 1.90 |
0.33 |
0.26 |
0.01 |
-0.20 |
-0.15 |
-0.15 |
-0.15 |
| C2NH7 | Dimethylamine | 1.03 |
0.84 |
0.81 |
0.36 |
0.24 |
0.21 |
0.15 |
0.15 |
| C2NH7 | Ethylamine | 1.22 |
0.82 |
0.83 |
0.34 |
0.21 |
0.33 |
0.30 |
0.30 |
| C3NH | CH.C.CN | 3.72 |
0.01 |
-0.20 |
-0.32 |
-0.39 |
-0.68 |
-0.50 |
-0.50 |
| C3NH3 | Acrylonitrile | 3.87 |
-0.07 |
-0.24 |
-0.57 |
-0.62 |
-0.87 |
-0.90 |
-0.90 |
| C3NH9 | Trimethylamine | 0.61 |
1.14 |
1.08 |
0.71 |
0.54 |
0.41 |
0.14 |
0.14 |
| C4NH5 | Pyrrole | 1.74 |
0.52 |
0.43 |
0.26 |
0.44 |
0.21 |
0.07 |
0.07 |
| C5NH5 | Pyridine | 2.22 |
0.16 |
0.13 |
-0.07 |
-0.28 |
-0.25 |
-0.26 |
-0.26 |
| C6NH7 | Aniline | 1.53 |
0.28 |
0.23 |
0.10 |
0.04 |
0.05 |
-0.05 |
-0.05 |
| CN2H2 | Diazomethane | 1.50 |
0.11 |
0.13 |
-0.01 |
0.42 |
-0.17 |
-0.25 |
-0.25 |
| CN2H2 | N=N-CH2- | 1.59 |
0.44 |
0.39 |
0.22 |
0.28 |
0.04 |
-0.04 |
-0.04 |
| CN2H6 | Methylhydrazine | 1.66 |
-0.88 |
-0.89 |
-1.10 |
-1.22 |
-1.09 |
-1.47 |
-1.47 |
| CN3H3 | Methyl Azide | 2.17 |
1.02 |
1.03 |
0.19 |
0.13 |
-0.23 |
-0.54 |
-0.54 |
| CO | Carbon monoxide | 0.11 |
0.64 |
0.06 |
-0.03 |
0.07 |
-0.05 |
0.09 |
0.09 |
| CH2O | Formaldehyde | 2.33 |
0.34 |
0.49 |
-0.12 |
-0.16 |
-0.01 |
-0.17 |
-0.17 |
| CH4O | Methanol | 1.70 |
0.24 |
0.34 |
-0.09 |
-0.22 |
-0.08 |
-0.22 |
-0.22 |
| C2H2O | Ketene | 1.42 |
-0.61 |
-0.54 |
-0.35 |
-0.36 |
-0.07 |
-0.38 |
-0.38 |
| C2H4O | Acetaldehyde | 2.69 |
0.39 |
0.52 |
-0.09 |
-0.15 |
0.00 |
-0.31 |
-0.31 |
| C2H4O | Ethylene oxide | 1.89 |
-0.02 |
0.40 |
-0.06 |
-0.12 |
0.02 |
0.03 |
0.03 |
| C2H6O | Dimethyl ether | 1.30 |
0.32 |
0.53 |
0.12 |
-0.05 |
0.13 |
-0.03 |
-0.03 |
| C2H6O | Ethanol | 1.69 |
0.12 |
0.22 |
-0.17 |
-0.24 |
-0.14 |
-0.29 |
-0.29 |
| C3H2O | Propynal | 2.47 |
0.48 |
0.67 |
0.25 |
0.15 |
0.34 |
0.38 |
0.38 |
| C3H4O | Acrolein | 3.12 |
-0.42 |
-0.25 |
-0.72 |
-0.76 |
-0.59 |
-0.66 |
-0.66 |
| C3H6O | Acetone | 2.88 |
0.48 |
0.64 |
0.01 |
-0.10 |
0.04 |
-0.36 |
-0.36 |
| C4H4O | Furan | 0.66 |
-0.53 |
-0.28 |
-0.22 |
-0.45 |
-0.17 |
-0.24 |
-0.24 |
| C4H10O | Diethyl ether | 1.15 |
0.14 |
0.31 |
0.03 |
0.00 |
0.10 |
-0.06 |
-0.06 |
| C6H6O | Phenol | 1.45 |
-0.14 |
-0.09 |
-0.23 |
-0.31 |
-0.22 |
-0.29 |
-0.29 |
| C7H8O | Anisole | 1.38 |
0.07 |
0.24 |
-0.15 |
-0.30 |
-0.13 |
-0.31 |
-0.31 |
| C3NH7O | Dimethylformamide | 3.82 |
0.58 |
0.69 |
-0.28 |
-0.49 |
-0.27 |
-0.77 |
-0.77 |
| CH2O2 | Formic acid | 1.41 |
-0.02 |
0.03 |
-0.02 |
0.10 |
0.07 |
0.08 |
0.08 |
| C2H4O2 | Acetic acid | 1.74 |
0.25 |
0.33 |
0.05 |
0.09 |
0.15 |
-0.06 |
-0.06 |
| C2H4O2 | Methyl formate | 1.77 |
-0.11 |
-0.07 |
-0.32 |
-0.18 |
-0.26 |
-0.14 |
-0.14 |
| C3H6O2 | Methyl acetate | 1.72 |
0.25 |
0.25 |
0.03 |
0.11 |
0.05 |
0.03 |
0.03 |
| C3H6O2 | Propionic acid | 1.75 |
0.09 |
0.22 |
-0.03 |
0.05 |
0.10 |
-0.10 |
-0.10 |