| 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 |
| NH3 | Ammonia | 1.47 |
0.71 |
0.78 |
0.09 |
0.08 |
0.37 |
0.28 |
0.28 |
| 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 |
| H2O | Water | 1.85 |
0.28 |
0.22 |
0.02 |
-0.11 |
0.01 |
-0.07 |
-0.07 |
| 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 |
| N2O | Nitrous oxide | 0.17 |
0.35 |
0.28 |
0.11 |
0.10 |
0.47 |
0.59 |
0.59 |
| 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 |
| NHO2 | Nitrous acid, cis | 1.42 |
0.24 |
0.27 |
0.16 |
-0.15 |
0.02 |
0.14 |
0.14 |
| NHO2 | Nitrous acid, trans | 1.86 |
-0.32 |
-0.05 |
0.15 |
0.23 |
0.45 |
0.42 |
0.42 |
| O3 | Ozone | 0.53 |
1.87 |
1.08 |
0.59 |
1.18 |
0.67 |
0.65 |
0.65 |
| NHO3 | Nitric acid | 2.17 |
-0.27 |
-0.29 |
0.20 |
0.16 |
0.40 |
0.61 |
0.61 |
| HF | Hydrogen fluoride | 1.83 |
-0.38 |
-0.39 |
-0.03 |
-0.43 |
-0.09 |
0.16 |
0.16 |
| CH3F | Fluoromethane | 1.86 |
-0.06 |
-0.21 |
-0.17 |
-0.42 |
-0.24 |
-0.10 |
-0.10 |
| C2HF | Fluoroacetylene | 0.70 |
-0.03 |
-0.18 |
0.41 |
0.41 |
0.36 |
0.88 |
0.88 |
| C2H3F | Fluoroethylene | 1.43 |
0.06 |
-0.04 |
0.05 |
-0.06 |
-0.04 |
0.27 |
0.27 |
| C2H5F | Fluoroethane | 1.96 |
-0.04 |
-0.14 |
-0.20 |
-0.38 |
-0.27 |
-0.09 |
-0.09 |
| C6H5F | Fluorobenzene | 1.66 |
0.03 |
-0.03 |
0.03 |
-0.06 |
-0.09 |
0.30 |
0.30 |
| CNF | Cyanogen fluoride | 2.17 |
-0.28 |
-0.25 |
-0.83 |
-0.54 |
-0.96 |
-1.28 |
-1.28 |
| HOF | Hypofluorous acid | 2.23 |
-0.75 |
-0.61 |
-0.58 |
-0.55 |
-0.63 |
-0.42 |
-0.42 |
| CHOF | HCOF | 2.02 |
0.57 |
0.58 |
0.52 |
0.44 |
0.56 |
0.48 |
0.48 |
| NOF | Nitrosyl fluoride | 1.81 |
-0.64 |
-0.67 |
-1.32 |
-1.55 |
-1.43 |
-1.30 |
-1.30 |
| NO2F | Fluorine nitrite | 0.47 |
-0.24 |
0.02 |
-0.10 |
0.42 |
0.35 |
0.19 |
0.19 |
| CH2F2 | Difluoromethane | 1.96 |
0.23 |
0.05 |
0.18 |
-0.14 |
0.08 |
0.25 |
0.25 |
| C2H4F2 | 1,1-Difluoroethane | 2.30 |
0.23 |
0.13 |
0.06 |
-0.18 |
-0.03 |
0.20 |
0.20 |
| N2F2 | cis-Difluorodiazene | 0.16 |
0.77 |
0.90 |
0.25 |
0.48 |
0.50 |
-0.14 |
-0.14 |
| OF2 | Difluorine oxide | 0.30 |
-0.16 |
0.31 |
-0.11 |
0.08 |
-0.19 |
0.02 |
0.02 |
| COF2 | Carbonyl fluoride | 0.95 |
-0.20 |
-0.08 |
0.04 |
0.13 |
0.33 |
-0.13 |
-0.13 |
| CHF3 | Trifluoromethane | 1.65 |
0.52 |
0.31 |
0.64 |
0.23 |
0.44 |
0.58 |
0.58 |
| C2HF3 | Trifluoroethylene | 1.30 |
0.05 |
-0.09 |
0.31 |
0.19 |
0.14 |
0.52 |
0.52 |
| C2H3F3 | 1,1,1-Trifluoroethane | 2.32 |
0.55 |
0.47 |
0.42 |
0.08 |
0.27 |
0.55 |
0.55 |
| NF3 | Nitrogen trifluoride | 0.24 |
0.21 |
0.44 |
-0.09 |
0.02 |
-0.20 |
-0.04 |
-0.04 |
| C2NF3 | Trifluoroacetonitrile | 1.26 |
-0.69 |
-0.67 |
-1.11 |
-0.94 |
-1.23 |
-0.90 |
-0.90 |
| C2HO2F3 | Trifluoroacetic acid | 2.28 |
-0.13 |
-0.33 |
-0.08 |
-0.32 |
-0.41 |
0.16 |
0.16 |
| PH3 | Phosphine | 0.58 |
1.79 |
1.49 |
0.88 |
0.60 |
1.71 |
-0.46 |
0.77 |
| CPH | Methinophosphide | 0.39 |
0.87 |
0.10 |
0.83 |
-0.02 |
1.43 |
-0.09 |
1.19 |
| CPH5 | Methylphosphine | 1.10 |
1.71 |
0.75 |
0.26 |
0.05 |
0.91 |
-0.28 |
0.50 |
| C2PH7 | Dimethylphosphine | 1.23 |
1.83 |
0.49 |
0.03 |
-0.07 |
0.56 |
-0.14 |
0.58 |
| C3PH9 | Trimethylphosphine | 1.19 |
1.76 |
0.28 |
-0.14 |
-0.11 |
0.33 |
0.00 |
0.73 |
| PN | Phosphorus nitride | 1.88 |
0.52 |
0.79 |
-0.76 |
0.39 |
-1.31 |
0.84 |
-0.74 |
| CPH2F | CH2=P-F | 1.35 |
1.38 |
0.06 |
0.27 |
-0.05 |
-0.05 |
-0.28 |
0.74 |
| PF3 | Phosphorus trifluoride | 1.03 |
0.80 |
0.74 |
1.72 |
1.21 |
0.63 |
0.29 |
1.41 |
| POF3 | Phosphorus oxyfluoride | 1.76 |
-1.59 |
-0.13 |
0.08 |
0.25 |
0.88 |
-0.56 |
-0.55 |
| P2H4 | P2H4 | 0.92 |
-0.91 |
-0.89 |
-0.82 |
-0.90 |
-0.80 |
-0.90 |
-0.84 |
| H2S | Hydrogen sulfide (H2S) | 0.97 |
0.82 |
0.46 |
0.45 |
0.81 |
0.89 |
0.09 |
0.51 |
| CS | Carbon sulfide | 0.68 |
-0.49 |
0.44 |
0.05 |
0.74 |
1.56 |
0.08 |
-0.24 |
| CH2S | Thioformaldehyde | 1.65 |
-0.18 |
-0.24 |
0.18 |
0.42 |
0.18 |
-0.03 |
0.20 |
| CH4S | Thiomethanol | 1.52 |
0.41 |
0.26 |
0.12 |
0.44 |
0.25 |
-0.15 |
0.01 |
| C2H6S | Dimethyl thioether | 1.50 |
0.34 |
0.32 |
0.12 |
0.46 |
0.07 |
0.04 |
0.07 |
| C2H6S | Thioethanol | 1.52 |
0.44 |
0.29 |
0.21 |
0.45 |
0.27 |
-0.16 |
-0.04 |
| C4H4S | Thiophene | 0.53 |
-0.17 |
-0.04 |
-0.38 |
0.14 |
-0.19 |
-0.35 |
0.01 |
| C2NH3S | Methyl isothiocyanate | 4.03 |
0.70 |
0.45 |
0.60 |
-0.62 |
-1.35 |
-1.58 |
-0.99 |
| CSO | Carbon oxysulfide | 0.71 |
-0.64 |
-0.21 |
-0.35 |
-0.32 |
-0.03 |
-0.61 |
-0.31 |
| C2H6SO | Dimethyl sulfoxide | 3.96 |
0.65 |
0.75 |
0.21 |
0.53 |
-0.01 |
0.23 |
0.67 |
| SO2 | Sulfur dioxide | 1.58 |
0.94 |
0.31 |
2.93 |
2.04 |
2.71 |
2.00 |
2.15 |
| SF2 | Sulfur difluoride | 1.05 |
0.75 |
0.49 |
0.93 |
-0.06 |
0.28 |
0.33 |
0.88 |
| C2H6S2 | 2,3-Dithiabutane | 1.98 |
0.33 |
0.25 |
0.30 |
0.62 |
0.23 |
0.06 |
-0.08 |
| HCl | Hydrogen chloride | 1.12 |
0.63 |
0.40 |
0.38 |
0.26 |
0.26 |
-0.05 |
0.36 |
| CH3Cl | Methyl chloride | 1.89 |
0.20 |
0.03 |
0.45 |
-0.51 |
-0.38 |
-0.03 |
0.08 |
| C2HCl | Chloroacetylene | 0.44 |
0.16 |
-0.23 |
-0.17 |
-0.30 |
-0.17 |
0.27 |
0.34 |
| CNCl | Cyanogen chloride | 2.80 |
-0.43 |
-0.24 |
-0.38 |
0.33 |
-0.62 |
-0.71 |
-0.81 |
| ClO | Chlorine oxide | 1.24 |
1.17 |
1.72 |
1.25 |
2.64 |
0.86 |
1.30 |
0.31 |
| NClO | Nitrosyl chloride | 1.86 |
0.05 |
-0.54 |
-0.45 |
-1.53 |
-1.00 |
-0.87 |
-0.18 |
| ClF | Chlorine fluoride | 0.88 |
-0.70 |
-0.78 |
0.32 |
0.54 |
0.03 |
-0.16 |
0.59 |
| SCl2 | Sulfur dichloride | 0.36 |
0.86 |
0.37 |
1.48 |
0.22 |
-0.32 |
0.13 |
0.61 |
| HBr | Hydrogen bromide | 0.83 |
0.81 |
0.33 |
- |
0.44 |
0.55 |
0.33 |
0.24 |
| CH3Br | Bromomethane | 1.82 |
-0.03 |
-0.24 |
- |
-0.27 |
-0.34 |
0.05 |
-0.26 |
| C2HBr | Bromoacetylene | 0.00 |
0.47 |
0.12 |
- |
0.28 |
0.57 |
0.83 |
0.43 |
| C2H3Br | Bromoethylene | 1.42 |
0.27 |
0.09 |
- |
-0.09 |
-0.11 |
0.20 |
-0.11 |
| C2H5Br | Bromoethane | 2.03 |
0.18 |
0.05 |
- |
-0.18 |
-0.37 |
-0.05 |
-0.37 |
| C3H7Br | 1-Bromopropane | 2.18 |
0.11 |
-0.04 |
- |
-0.37 |
-0.48 |
-0.14 |
-0.47 |
| C6H5Br | Bromobenzene | 1.70 |
0.24 |
0.08 |
- |
-0.52 |
-0.25 |
0.10 |
-0.28 |
| BrO | Bromine oxide | 1.61 |
-0.34 |
0.33 |
- |
0.48 |
-0.26 |
-0.08 |
-0.42 |
| C2H3BrO | Acetyl bromide | 2.43 |
1.04 |
0.94 |
- |
0.53 |
0.16 |
0.14 |
0.02 |
| BrF | Bromine fluoride | 1.42 |
-0.28 |
-0.62 |
- |
0.83 |
0.04 |
0.08 |
0.68 |
| CBrF3 | Bromotrifluoromethane | 0.65 |
0.17 |
0.35 |
- |
0.26 |
0.37 |
0.31 |
0.53 |
| BrCl | Bromine chloride | 0.52 |
0.28 |
0.08 |
- |
-0.46 |
-0.07 |
-0.09 |
0.23 |
| CH2Br2 | Dibromomethane | 1.43 |
0.23 |
-0.02 |
- |
0.01 |
-0.11 |
0.18 |
-0.06 |
| CBr2F2 | Difluorodibromomethane | 0.66 |
0.01 |
-0.03 |
- |
-0.12 |
-0.06 |
0.11 |
0.17 |
| CHBr3 | Bromoform | 0.99 |
0.22 |
0.00 |
- |
-0.04 |
-0.08 |
0.07 |
-0.08 |
| HI | Hydrogen iodide | 0.44 |
1.80 |
0.64 |
0.96 |
0.53 |
0.83 |
0.49 |
0.57 |
| CH3I | Methyl iodide | 1.65 |
0.38 |
-0.43 |
0.17 |
-0.21 |
-0.30 |
0.15 |
-0.28 |
| C2H5I | Iodoethane | 1.91 |
0.54 |
-0.04 |
0.24 |
-0.08 |
-0.41 |
0.01 |
-0.50 |
| C3H7I | 1-Iodopropane | 2.04 |
0.53 |
-0.16 |
0.15 |
-0.27 |
-0.50 |
-0.06 |
-0.58 |
| C6H5I | Iodobenzene | 1.70 |
0.56 |
-0.08 |
-0.02 |
-0.91 |
-0.27 |
0.10 |
-0.10 |
| CIF3 | Trifluoroiodomethane | 1.00 |
0.43 |
0.49 |
0.81 |
0.55 |
0.67 |
0.84 |
1.13 |
| IBr | Iodine bromide | 0.74 |
0.02 |
-0.02 |
- |
-0.21 |
-0.11 |
0.17 |
-0.02 |
| CH2I2 | Diiodomethane | 1.62 |
0.08 |
-0.65 |
0.00 |
-0.41 |
-0.50 |
-0.21 |
-0.47 |
| LaC3H9 | Trimethyl lanthanum | 3.94 |
-3.93 |
-3.91 |
-3.89 |
-3.89 |
-3.86 |
- |
- |
| LaF | Lanthanum(I) fluoride | 2.46 |
10.66 |
12.71 |
11.89 |
12.18 |
12.37 |
- |
- |
| LaOF | Lanthanum(III) oxide fluoride | 6.73 |
-6.09 |
-4.80 |
-6.71 |
-6.42 |
-6.30 |
- |
- |
| LaF3 | Lanthanum(III) trifluoride | 1.63 |
-1.57 |
-1.23 |
-1.62 |
-1.61 |
-1.53 |
- |
- |
| LaCl | Lanthanum(I) chloride | 5.54 |
14.08 |
28.06 |
10.69 |
11.09 |
11.35 |
- |
- |
| LaClO | Lanthanum(III) oxide chloride | 7.36 |
-6.98 |
-4.91 |
-7.28 |
-7.08 |
-6.88 |
- |
- |
| LaCl3 | Lanthanum(III) trichloride | 1.30 |
-1.24 |
-1.23 |
-1.23 |
-1.23 |
-1.23 |
- |
- |
| LaBr3 | Lanthanum(III) tribromide | 0.75 |
-0.69 |
-0.68 |
- |
-0.66 |
-0.67 |
- |
- |