| Empirical | Chemical Name | Expt. |
PM7 |
PM6 |
RM1 |
PM3 |
AM1 |
MNDOD |
MNDO |
| CH4 | Methane | 13.60 |
0.13 |
0.08 |
-0.38 |
0.04 |
-0.29 |
0.27 |
0.27 |
| C2H2 | Acetylene | 11.40 |
0.22 |
0.19 |
-0.03 |
0.21 |
0.10 |
-0.39 |
-0.39 |
| C2H4 | Ethylene | 10.51 |
0.24 |
0.17 |
-0.13 |
0.13 |
0.04 |
-0.33 |
-0.33 |
| C2H6 | Ethane | 12.00 |
-0.03 |
-0.08 |
-0.34 |
-0.02 |
-0.23 |
0.70 |
0.70 |
| C3 | Carbon, trimer | 11.10 |
-0.17 |
-0.39 |
0.07 |
0.65 |
0.23 |
-0.06 |
-0.06 |
| C3H4 | Allene | 10.07 |
0.33 |
0.30 |
-0.08 |
0.11 |
0.07 |
-0.05 |
-0.05 |
| C3H4 | Cyclopropene | 9.86 |
0.31 |
0.22 |
-0.16 |
0.01 |
-0.04 |
0.03 |
0.03 |
| C3H4 | Propyne | 10.37 |
0.39 |
0.36 |
0.29 |
0.53 |
0.37 |
0.35 |
0.35 |
| C3H6 | Cyclopropane | 11.00 |
0.59 |
0.41 |
0.30 |
0.78 |
0.48 |
0.43 |
0.43 |
| C3H6 | Propene | 9.88 |
0.24 |
0.16 |
-0.03 |
0.23 |
0.11 |
0.08 |
0.08 |
| C3H8 | Propane | 11.50 |
-0.11 |
-0.16 |
-0.31 |
0.01 |
-0.18 |
0.83 |
0.83 |
| C4H2 | Diacetylene | 10.17 |
0.36 |
0.41 |
0.16 |
0.30 |
0.20 |
-0.19 |
-0.19 |
| C4H4 | CH2=C=C=CH2 | 9.10 |
0.55 |
0.52 |
0.10 |
0.24 |
0.24 |
-0.09 |
-0.09 |
| C4H6 | 1,2-Butadiene | 9.15 |
0.64 |
0.57 |
0.38 |
0.57 |
0.52 |
0.69 |
0.69 |
| C4H6 | 1,3-Butadiene | 9.08 |
0.53 |
0.50 |
0.16 |
0.39 |
0.25 |
0.06 |
0.06 |
| C4H6 | 1-Butyne | 10.20 |
0.43 |
0.42 |
0.34 |
0.57 |
0.43 |
0.48 |
0.48 |
| C4H6 | 2-Butyne | 9.60 |
0.45 |
0.42 |
0.52 |
0.74 |
0.57 |
0.87 |
0.87 |
| C4H6 | Cyclobutene | 9.43 |
0.50 |
0.38 |
0.14 |
0.39 |
0.29 |
0.34 |
0.34 |
| C4H8 | 1-Butene | 9.70 |
0.33 |
0.27 |
0.08 |
0.33 |
0.23 |
0.24 |
0.24 |
| C4H8 | Cyclobutane | 10.70 |
0.37 |
0.32 |
0.05 |
0.32 |
0.29 |
1.10 |
1.10 |
| C4H10 | Isobutane | 11.40 |
-0.12 |
-0.19 |
-0.15 |
0.19 |
-0.11 |
0.72 |
0.72 |
| C4H10 | n-Butane, trans | 11.20 |
-0.03 |
-0.07 |
-0.17 |
0.15 |
-0.03 |
1.01 |
1.01 |
| C5H6 | Cyclopentadiene | 8.57 |
0.74 |
0.63 |
0.42 |
0.66 |
0.51 |
0.47 |
0.47 |
| C5H8 | Cyclopentene | 9.18 |
0.32 |
0.25 |
0.12 |
0.35 |
0.26 |
0.54 |
0.54 |
| C5H10 | Cyclopentane | 10.50 |
0.52 |
0.51 |
0.31 |
0.58 |
0.47 |
1.56 |
1.56 |
| C5H12 | n-Pentane | 10.30 |
0.78 |
0.74 |
0.67 |
0.99 |
0.81 |
1.85 |
1.85 |
| C5H12 | Neopentane | 11.30 |
0.08 |
0.04 |
0.24 |
0.76 |
0.23 |
0.82 |
0.82 |
| C6H6 | Benzene | 9.25 |
0.57 |
0.39 |
0.18 |
0.50 |
0.40 |
0.14 |
0.14 |
| C6H10 | Cyclohexene | 10.30 |
-0.81 |
-0.90 |
-0.94 |
-0.71 |
-0.81 |
-0.55 |
-0.55 |
| C6H12 | Cyclohexane | 10.30 |
0.51 |
0.48 |
0.57 |
0.99 |
0.64 |
1.44 |
1.44 |
| C7H8 | Cycloheptatriene | 8.50 |
0.51 |
0.39 |
0.37 |
0.46 |
0.25 |
0.22 |
0.22 |
| C7H8 | Toluene | 8.82 |
0.61 |
0.42 |
0.32 |
0.62 |
0.51 |
0.46 |
0.46 |
| C8H10 | Ethylbenzene | 8.80 |
0.65 |
0.47 |
0.39 |
0.72 |
0.58 |
0.48 |
0.48 |
| C8H14 | Bicyclo(2.2.2)-octane | 9.45 |
0.93 |
0.89 |
1.07 |
1.49 |
1.11 |
1.95 |
1.95 |
| C10H8 | Naphthalene | 8.15 |
0.80 |
0.73 |
0.45 |
0.69 |
0.56 |
0.42 |
0.42 |
| C10H16 | Adamantane | 9.60 |
0.60 |
0.57 |
0.80 |
1.25 |
0.83 |
1.67 |
1.67 |
| C14H10 | Anthracene | 8.16 |
0.23 |
0.21 |
-0.12 |
0.09 |
-0.04 |
-0.11 |
-0.11 |
| CNH | Hydrogen cyanide | 13.60 |
0.20 |
-0.47 |
0.06 |
-1.00 |
0.08 |
-0.19 |
-0.19 |
| CNH5 | Methylamine | 9.60 |
-0.12 |
-0.18 |
-0.26 |
-0.20 |
0.16 |
0.96 |
0.96 |
| C2NH3 | Acetonitrile | 12.21 |
0.56 |
0.56 |
0.52 |
0.12 |
0.25 |
0.58 |
0.58 |
| C2NH3 | Methyl isocyanide | 11.32 |
0.28 |
0.17 |
0.55 |
0.38 |
0.66 |
0.92 |
0.92 |
| C2NH5 | Ethyleneimine (Azirane) | 9.90 |
0.27 |
0.07 |
0.17 |
0.02 |
0.42 |
0.78 |
0.78 |
| C2NH7 | Dimethylamine | 8.93 |
0.15 |
0.03 |
0.24 |
0.29 |
0.47 |
1.12 |
1.12 |
| C2NH7 | Ethylamine | 9.50 |
0.02 |
-0.04 |
-0.02 |
0.00 |
0.39 |
1.00 |
1.00 |
| C3NH | CH.C.CN | 11.75 |
0.20 |
0.24 |
0.04 |
-0.17 |
-0.10 |
-0.40 |
-0.40 |
| C3NH3 | Acrylonitrile | 10.91 |
0.37 |
0.34 |
0.00 |
-0.03 |
-0.05 |
-0.30 |
-0.30 |
| C3NH5 | Ethyl cyanide | 11.90 |
0.38 |
0.40 |
0.18 |
0.11 |
0.09 |
0.69 |
0.69 |
| C3NH9 | Trimethylamine | 8.54 |
0.28 |
0.12 |
0.60 |
0.53 |
0.58 |
1.05 |
1.05 |
| C4NH5 | Pyrrole | 8.21 |
0.81 |
0.69 |
0.36 |
0.72 |
0.45 |
0.35 |
0.35 |
| C5NH5 | Pyridine | 9.67 |
0.57 |
0.43 |
0.14 |
0.43 |
0.26 |
0.02 |
0.02 |
| C6NH7 | Aniline | 7.70 |
0.62 |
0.52 |
0.37 |
0.37 |
0.51 |
0.51 |
0.51 |
| C7NH5 | Phenyl cyanide | 9.70 |
0.63 |
0.48 |
0.24 |
0.40 |
0.32 |
0.11 |
0.11 |
| CN2H2 | Diazomethane | 9.00 |
0.54 |
0.53 |
0.03 |
0.22 |
-0.18 |
-0.33 |
-0.33 |
| CN2H6 | Methylhydrazine | 9.30 |
-0.55 |
-0.72 |
-0.69 |
-0.37 |
-0.35 |
0.36 |
0.36 |
| C2N2 | Cyanogen | 13.36 |
0.43 |
0.22 |
0.51 |
-0.49 |
-0.05 |
-0.16 |
-0.16 |
| CN3H3 | Methyl Azide | 9.81 |
0.11 |
0.13 |
0.08 |
0.15 |
-0.22 |
0.11 |
0.11 |
| CO | Carbon monoxide | 14.01 |
-1.68 |
-1.99 |
-0.99 |
-0.98 |
-0.70 |
-0.58 |
-0.58 |
| CH2O | Formaldehyde | 10.10 |
0.25 |
0.10 |
0.46 |
0.53 |
0.68 |
0.94 |
0.94 |
| CH4O | Methanol | 10.96 |
-0.23 |
-0.43 |
0.00 |
0.17 |
0.17 |
0.46 |
0.46 |
| C2H2O | Ketene | 9.64 |
0.25 |
0.22 |
-0.16 |
-0.18 |
-0.04 |
-0.35 |
-0.35 |
| C2H4O | Acetaldehyde | 10.21 |
0.09 |
0.03 |
0.36 |
0.50 |
0.51 |
0.67 |
0.67 |
| C2H4O | Ethylene oxide | 10.57 |
-0.02 |
-0.30 |
0.49 |
0.77 |
0.76 |
0.92 |
0.92 |
| C2H6O | Dimethyl ether | 10.04 |
-0.09 |
-0.28 |
0.41 |
0.65 |
0.57 |
1.00 |
1.00 |
| C2H6O | Ethanol | 10.60 |
-0.07 |
-0.21 |
0.09 |
0.30 |
0.27 |
0.70 |
0.70 |
| C3H4O | Acrolein | 10.11 |
0.16 |
0.08 |
0.41 |
0.57 |
0.58 |
0.53 |
0.53 |
| C3H6O | Acetone | 9.72 |
0.52 |
0.54 |
0.85 |
1.05 |
0.95 |
1.03 |
1.03 |
| C3H6O | Propanal | 10.00 |
0.19 |
0.10 |
0.44 |
0.62 |
0.59 |
0.82 |
0.82 |
| C4H4O | Furan | 8.88 |
0.67 |
0.66 |
0.34 |
0.50 |
0.44 |
0.26 |
0.26 |
| C4H8O | Butanal | 9.83 |
0.35 |
0.27 |
0.61 |
0.80 |
0.76 |
0.97 |
0.97 |
| C4H10O | Diethyl ether | 9.60 |
0.13 |
-0.01 |
0.61 |
0.88 |
0.79 |
1.31 |
1.31 |
| C7H6O | Benzaldehyde | 9.70 |
0.47 |
0.36 |
0.07 |
0.35 |
0.30 |
0.04 |
0.04 |
| C7H8O | Anisole | 8.40 |
0.57 |
0.43 |
0.43 |
0.71 |
0.61 |
0.44 |
0.44 |
| CNHO | Hydrogen isocyanate | 11.60 |
-0.41 |
-0.37 |
-0.37 |
-1.01 |
-0.36 |
-0.50 |
-0.50 |
| CO2 | Carbon dioxide | 13.78 |
-1.02 |
-0.79 |
-0.87 |
-1.04 |
-0.57 |
-0.99 |
-0.99 |
| CH2O2 | Formic acid | 11.51 |
0.02 |
0.07 |
0.14 |
0.05 |
0.31 |
0.23 |
0.23 |
| C2H2O2 | trans Glyoxal | 10.59 |
-0.32 |
-0.50 |
-0.15 |
-0.02 |
0.07 |
0.16 |
0.16 |
| C2H4O2 | Acetic acid | 10.80 |
0.51 |
0.62 |
0.68 |
0.64 |
0.83 |
0.77 |
0.77 |
| C2H4O2 | Methyl formate | 11.02 |
0.11 |
0.17 |
0.36 |
0.33 |
0.55 |
0.59 |
0.59 |
| C2H6O2 | Dimethyl peroxide | 10.60 |
-1.24 |
-1.60 |
-0.47 |
0.18 |
-0.36 |
-0.03 |
-0.03 |
| C3O2 | Carbon suboxide | 10.60 |
0.08 |
0.19 |
-0.21 |
-0.38 |
-0.10 |
-0.53 |
-0.53 |
| C3H4O2 | beta-Propiolactone | 10.60 |
0.44 |
0.59 |
0.63 |
0.69 |
0.77 |
0.80 |
0.80 |
| C3H6O2 | Methyl acetate | 10.60 |
0.35 |
0.47 |
0.65 |
0.67 |
0.81 |
0.86 |
0.86 |
| C3H6O2 | Propionic acid | 10.50 |
0.68 |
0.77 |
0.86 |
0.85 |
1.00 |
1.02 |
1.02 |
| C5H8O2 | Acetylacetone | 9.15 |
1.20 |
1.26 |
1.45 |
1.68 |
1.54 |
1.62 |
1.62 |
| C7H6O2 | Benzoic acid | 9.80 |
0.46 |
0.39 |
0.06 |
0.33 |
0.28 |
-0.04 |
-0.04 |
| CNH3O2 | Methyl nitrite | 11.00 |
-0.58 |
-0.85 |
-0.05 |
-0.36 |
0.19 |
0.41 |
0.41 |
| CNH3O2 | Nitromethane | 11.30 |
-0.06 |
0.12 |
0.42 |
0.88 |
0.68 |
0.24 |
0.24 |
| C3NH7O2 | Alanine | 8.90 |
1.07 |
1.13 |
1.03 |
0.98 |
1.47 |
1.92 |
1.92 |
| C6NH5O2 | Nitrobenzene | 9.90 |
0.83 |
0.72 |
0.42 |
0.70 |
0.66 |
0.41 |
0.41 |
| C4H2O3 | Maleic anhydride | 10.84 |
0.70 |
0.84 |
1.04 |
0.87 |
1.18 |
0.86 |
0.86 |
| C7H6O3 | o-Salicylic acid | 9.80 |
-0.19 |
-0.21 |
-0.55 |
-0.34 |
-0.33 |
-0.53 |
-0.53 |
| C2H2O4 | Oxalic acid | 11.20 |
0.05 |
0.11 |
0.37 |
0.40 |
0.57 |
0.47 |
0.47 |