| Empirical | Chemical Name | Expt. |
PM7 |
PM6 |
RM1 |
PM3 |
AM1 |
MNDOD |
MNDO |
| H2 | Hydrogen | 15.40 |
-0.37 |
-0.36 |
-0.37 |
0.71 |
-0.48 |
0.35 |
0.35 |
| 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 |
| NH3 | Ammonia | 10.85 |
-0.70 |
-0.75 |
-1.02 |
-1.16 |
-0.44 |
0.34 |
0.34 |
| 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 |
| N2 | Nitrogen | 15.60 |
-1.94 |
-2.74 |
-2.29 |
-1.80 |
-1.28 |
-0.73 |
-0.73 |
| 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 |
| H2O | Water | 12.62 |
-0.51 |
-0.71 |
-0.36 |
-0.30 |
-0.16 |
-0.43 |
-0.43 |
| 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 |
| O3 | Ozone | 12.75 |
-0.11 |
-1.22 |
-0.19 |
-0.06 |
0.35 |
-0.04 |
-0.04 |
| 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 |
| N2O4 | Dinitrogen tetroxide | 11.40 |
-0.19 |
-0.22 |
-0.25 |
0.21 |
-0.18 |
0.65 |
0.65 |
| N2O5 | Dinitrogen pentoxide | 12.30 |
0.04 |
0.30 |
0.92 |
0.08 |
1.32 |
0.88 |
0.88 |
| HF | Hydrogen fluoride | 16.06 |
-0.26 |
-0.24 |
-0.44 |
0.08 |
-1.97 |
-1.24 |
-1.24 |
| CH3F | Fluoromethane | 13.31 |
-0.14 |
-0.04 |
-0.79 |
-0.39 |
-1.21 |
-0.26 |
-0.26 |
| C2HF | Fluoroacetylene | 11.30 |
0.34 |
0.29 |
0.04 |
0.26 |
-0.15 |
-0.24 |
-0.24 |
| C2H3F | Fluoroethylene | 10.58 |
0.26 |
0.23 |
-0.29 |
0.02 |
-0.34 |
-0.41 |
-0.41 |
| C2H5F | Fluoroethane | 12.43 |
-0.32 |
-0.26 |
-0.71 |
-0.36 |
-0.86 |
0.18 |
0.18 |
| C3H7F | 2-Fluoropropane | 11.08 |
0.86 |
0.88 |
0.65 |
1.03 |
0.44 |
1.26 |
1.26 |
| C6H5F | Fluorobenzene | 9.19 |
0.75 |
0.59 |
0.27 |
0.62 |
0.36 |
0.28 |
0.28 |
| NOF | Nitrosyl fluoride | 12.94 |
-1.13 |
-1.53 |
-0.44 |
-1.39 |
-0.42 |
-0.01 |
-0.01 |
| C7H5O2F | p-Fluorobenzoic acid | 9.90 |
0.44 |
0.38 |
-0.04 |
0.27 |
0.05 |
-0.07 |
-0.07 |
| NO2F | Fluorine nitrite | 13.51 |
-0.77 |
-0.67 |
-0.40 |
-0.14 |
-0.12 |
-0.52 |
-0.52 |
| CH2F2 | Difluoromethane | 13.17 |
0.02 |
0.19 |
-0.68 |
-0.31 |
-1.14 |
-0.08 |
-0.08 |
| C2F2 | Difluoroacetylene | 11.20 |
0.44 |
0.34 |
0.16 |
0.34 |
-0.27 |
-0.03 |
-0.03 |
| C2H2F2 | gem-Difluoroethylene | 10.72 |
0.08 |
0.07 |
-0.55 |
-0.19 |
-0.73 |
-0.54 |
-0.54 |
| C2H4F2 | 1,1-Difluoroethane | 12.80 |
0.05 |
0.15 |
-0.39 |
0.02 |
-0.87 |
-0.07 |
-0.07 |
| N2F2 | trans-Difluorodiazene | 13.40 |
-1.26 |
-1.87 |
-1.24 |
-1.49 |
-1.15 |
-0.40 |
-0.40 |
| OF2 | Difluorine oxide | 13.26 |
-1.39 |
-2.06 |
-0.15 |
0.21 |
-0.36 |
0.26 |
0.26 |
| CHF3 | Trifluoromethane | 14.80 |
-0.34 |
-0.27 |
-0.57 |
-0.44 |
-1.48 |
-0.22 |
-0.22 |
| C2HF3 | Trifluoroethylene | 10.54 |
0.44 |
0.41 |
-0.15 |
0.14 |
-0.45 |
-0.08 |
-0.08 |
| C2H3F3 | 1,1,1-Trifluoroethane | 13.80 |
0.27 |
0.32 |
0.14 |
0.58 |
-0.68 |
0.21 |
0.21 |
| C7H5F3 | Trifluoromethylbenzene | 9.68 |
0.78 |
0.62 |
0.41 |
0.66 |
0.57 |
0.39 |
0.39 |
| NF3 | Nitrogen trifluoride | 13.73 |
-0.33 |
-0.91 |
-0.16 |
-1.49 |
-0.55 |
0.20 |
0.20 |
| C2HO2F3 | Trifluoroacetic acid | 12.00 |
0.21 |
0.27 |
0.55 |
0.47 |
0.49 |
0.73 |
0.73 |
| CF4 | Carbon tetrafluoride | 16.23 |
-0.14 |
-0.19 |
0.65 |
0.56 |
-0.91 |
0.58 |
0.58 |
| C2F4 | Tetrafluoroethylene | 10.50 |
0.59 |
0.51 |
0.09 |
0.31 |
-0.31 |
0.24 |
0.24 |
| N2F4 | Tetrafluorohydrazine | 12.00 |
0.82 |
0.08 |
0.54 |
-0.03 |
0.47 |
1.19 |
1.19 |
| C6HF5 | Pentafluorobenzene | 9.75 |
0.99 |
0.83 |
0.53 |
0.80 |
0.32 |
0.65 |
0.65 |
| C2F6 | Hexafluoroethane | 14.60 |
-0.34 |
-0.24 |
-0.36 |
-0.12 |
-1.36 |
-0.10 |
-0.10 |
| C6F6 | Hexafluorobenzene | 10.90 |
0.14 |
-0.02 |
-0.25 |
-0.05 |
-0.53 |
-0.13 |
-0.13 |
| C3OF6 | Perfluoroacetone | 12.10 |
0.07 |
-0.04 |
0.54 |
0.61 |
0.24 |
0.90 |
0.90 |
| PH3 | Phosphine | 9.98 |
1.21 |
-0.25 |
0.01 |
-1.31 |
0.44 |
-0.51 |
1.36 |
| CPH | Methinophosphine | 10.79 |
1.81 |
0.33 |
-0.10 |
-0.05 |
0.43 |
-0.31 |
0.44 |
| CPH5 | Methylphosphine | 9.72 |
0.55 |
-0.41 |
-0.23 |
-1.06 |
0.10 |
-0.59 |
1.07 |
| C2PH7 | Dimethylphosphine | 9.10 |
0.44 |
-0.16 |
-0.01 |
-0.43 |
0.21 |
-0.35 |
1.14 |
| C3PH9 | Trimethylphosphine | 8.60 |
0.41 |
0.06 |
0.26 |
0.22 |
0.33 |
-0.13 |
1.27 |
| C3PH9O3 | Trimethyl phosphite | 9.00 |
0.34 |
0.61 |
0.44 |
0.55 |
1.01 |
-0.26 |
1.52 |
| PF3 | Phosphorus trifluoride | 9.71 |
1.74 |
1.79 |
0.66 |
0.99 |
0.73 |
0.97 |
3.42 |
| POF3 | Phosphorus oxyfluoride | 12.77 |
-1.14 |
0.28 |
-0.21 |
-0.72 |
-0.04 |
1.99 |
0.40 |
| H2S | Hydrogen sulfide (H2S) | 10.43 |
-1.06 |
-0.99 |
-0.63 |
-0.80 |
-0.94 |
-1.30 |
-0.43 |
| CS | Carbon sulfide | 11.30 |
-0.59 |
-0.70 |
-0.33 |
-0.70 |
-0.88 |
-0.48 |
-0.21 |
| CH2S | Thioformaldehyde | 9.34 |
-0.57 |
-0.45 |
-0.32 |
-0.28 |
-0.67 |
-0.53 |
0.12 |
| CH4S | Thiomethanol | 9.44 |
-0.58 |
-0.52 |
-0.15 |
-0.23 |
-0.51 |
-0.50 |
0.33 |
| C2H2S | Thioketene, H2CCS | 8.89 |
-0.11 |
0.05 |
-0.22 |
-0.08 |
-0.50 |
-0.61 |
-0.09 |
| C2H4S | Thiirane | 8.87 |
0.06 |
0.15 |
0.37 |
0.36 |
0.00 |
0.04 |
0.79 |
| C2H6S | Dimethyl thioether | 8.65 |
-0.23 |
-0.19 |
0.21 |
0.23 |
-0.17 |
0.13 |
0.93 |
| C2H6S | Thioethanol | 9.21 |
-0.37 |
-0.31 |
0.05 |
-0.02 |
-0.30 |
-0.30 |
0.52 |
| C3H6S | Thietane | 8.65 |
-0.06 |
0.02 |
0.27 |
0.30 |
-0.06 |
0.11 |
0.88 |
| C3H8S | 1-Propanthiol | 9.19 |
-0.34 |
-0.27 |
0.08 |
0.00 |
-0.29 |
-0.29 |
0.54 |
| C3H8S | Isopropanthiol | 9.14 |
-0.32 |
-0.24 |
0.13 |
0.09 |
-0.23 |
-0.26 |
0.57 |
| C4H4S | Thiophene | 8.95 |
0.09 |
0.10 |
0.17 |
0.59 |
0.27 |
-0.04 |
0.55 |
| C4H8S | Tetrahydrothiophene | 8.60 |
-0.21 |
-0.14 |
0.18 |
0.19 |
-0.22 |
0.08 |
0.85 |
| C4H10S | Butanethiol | 9.15 |
-0.31 |
-0.24 |
0.12 |
0.04 |
-0.25 |
-0.25 |
0.58 |
| C6H6S | Thiophenol | 8.47 |
0.21 |
0.24 |
0.24 |
0.31 |
-0.04 |
-0.13 |
0.36 |
| NS | Sulfur nitride | 8.87 |
0.09 |
1.72 |
0.28 |
0.69 |
0.13 |
-0.09 |
0.64 |
| CNHS | Hydrogen isothiocyanate | 9.94 |
-0.72 |
-0.62 |
-0.62 |
-0.56 |
-0.47 |
-0.74 |
-0.23 |
| C2NH3S | Methyl isothiocyanate | 9.37 |
-0.49 |
-0.37 |
-0.27 |
-0.20 |
-0.22 |
-0.34 |
0.09 |
| C2NH3S | Methyl thiocyanate | 9.96 |
-0.59 |
-0.49 |
-0.34 |
-0.30 |
-0.75 |
-0.66 |
0.30 |
| CSO | Carbon oxysulfide | 11.20 |
-1.01 |
-0.81 |
-0.73 |
-0.49 |
-0.43 |
-1.19 |
-0.69 |
| C2H4SO | Thiolacetic acid | 9.70 |
-0.02 |
0.16 |
0.43 |
0.35 |
0.32 |
-0.04 |
0.83 |
| C2H6SO | Dimethyl sulfoxide | 9.01 |
-0.39 |
-0.65 |
0.08 |
0.35 |
0.52 |
0.14 |
0.79 |
| SO2 | Sulfur dioxide | 12.30 |
-2.22 |
-2.50 |
-2.02 |
-1.75 |
-1.81 |
-1.63 |
-0.44 |
| SO3 | Sulfur trioxide | 11.00 |
1.21 |
1.23 |
2.91 |
1.91 |
3.26 |
2.84 |
2.16 |
| SF | Sulfur fluoride | 10.00 |
-0.52 |
-0.22 |
-0.05 |
0.20 |
-0.37 |
-0.49 |
0.38 |
| SF2 | Sulfur difluoride | 10.20 |
-0.87 |
-0.68 |
-0.43 |
-0.38 |
-1.21 |
-0.69 |
0.54 |
| CSF2 | Thiocarbonyl difluoride | 10.46 |
-0.43 |
-0.33 |
-0.13 |
-0.09 |
-0.46 |
-0.57 |
0.15 |
| SOF2 | Thionyl fluoride | 12.58 |
-2.14 |
-2.29 |
-1.84 |
-1.55 |
-1.79 |
-1.57 |
-0.13 |
| SO2F2 | Sulfuryl fluoride | 13.04 |
-0.26 |
-0.08 |
1.08 |
0.06 |
1.38 |
1.40 |
0.71 |
| SF4 | Sulfur tetrafluoride | 12.05 |
-1.71 |
-1.67 |
-2.04 |
-1.95 |
-1.81 |
-1.44 |
0.94 |
| SF6 | Sulfur hexafluoride | 15.70 |
0.04 |
0.12 |
2.25 |
0.69 |
0.46 |
2.15 |
0.68 |
| PS | Phosphorus sulfide | 9.00 |
-0.77 |
0.77 |
-0.09 |
-0.62 |
0.14 |
-0.91 |
0.04 |
| H2S2 | Hydrogen disulfide | 10.01 |
-0.62 |
-0.47 |
-0.28 |
-0.12 |
-0.41 |
-0.55 |
0.22 |
| CS2 | Carbon disulfide | 10.08 |
-0.98 |
-0.72 |
-0.80 |
-0.25 |
-0.70 |
-1.24 |
-0.42 |
| C2H6S2 | 2,3-Dithiabutane | 8.71 |
0.08 |
0.17 |
0.71 |
0.66 |
0.38 |
0.43 |
1.08 |
| C2H6S2 | Ethanedithiol-1,2 | 9.30 |
-0.27 |
-0.17 |
0.14 |
0.02 |
-0.29 |
-0.26 |
0.54 |
| C2N2S2 | S2(CN)2 | 11.05 |
-0.78 |
-0.64 |
-0.27 |
-0.48 |
-0.70 |
-0.88 |
0.18 |
| S2F2 | FSSF | 10.68 |
-1.03 |
-0.75 |
-0.20 |
-0.19 |
-0.76 |
-0.47 |
0.49 |
| C3H4S3 | 1,3-Dithiolan-2-thione | 8.40 |
0.34 |
0.45 |
0.50 |
0.85 |
0.44 |
0.25 |
1.05 |
| S8 | S8 | 9.04 |
-0.15 |
-0.07 |
0.91 |
0.04 |
0.26 |
0.45 |
1.51 |
| HCl | Hydrogen chloride | 12.75 |
-1.02 |
-1.16 |
-0.72 |
-1.69 |
-0.42 |
-1.41 |
0.25 |
| CH3Cl | Methyl chloride | 11.30 |
-0.35 |
-0.60 |
-0.22 |
-0.82 |
0.04 |
-0.38 |
0.94 |
| C7H5ClO | Benzoyl chloride | 9.90 |
0.68 |
0.54 |
0.27 |
0.39 |
0.34 |
0.11 |
0.12 |
| NClO | Nitrosyl chloride | 10.90 |
0.12 |
-0.30 |
0.49 |
-0.31 |
0.65 |
0.53 |
1.06 |
| NClO2 | Nitryl chloride | 11.40 |
0.47 |
0.58 |
1.01 |
1.02 |
1.54 |
0.91 |
1.61 |
| ClF | Chlorine fluoride | 12.02 |
-0.29 |
-0.52 |
-0.18 |
-0.89 |
0.37 |
-0.53 |
1.35 |
| CH2ClF | Fluorochloromethane | 11.74 |
-0.43 |
-0.61 |
-0.37 |
-0.89 |
-0.16 |
-0.45 |
0.80 |
| CHClF2 | Difluorochloromethane | 12.60 |
-0.76 |
-0.89 |
-0.65 |
-1.24 |
-0.31 |
-0.76 |
0.63 |
| CClF3 | Trifluorochloromethane | 10.30 |
2.13 |
2.03 |
2.46 |
1.58 |
2.94 |
2.14 |
3.83 |
| SClO2F | SO2ClF | 12.61 |
-0.18 |
-0.18 |
0.68 |
-0.17 |
0.85 |
0.98 |
0.86 |
| CH2Cl2 | Dichloromethane | 11.30 |
-0.08 |
-0.38 |
0.04 |
-0.72 |
0.09 |
-0.18 |
1.19 |
| CCl2O | Carbonyl chloride | 11.84 |
0.10 |
-0.09 |
0.11 |
-0.61 |
0.53 |
-0.02 |
0.86 |
| CHCl2F | Fluorodichloromethane | 12.00 |
-0.27 |
-0.63 |
-0.36 |
-1.01 |
0.03 |
-0.36 |
0.96 |
| CCl2F2 | Difluorodichloromethane | 12.30 |
-0.21 |
-0.56 |
-0.23 |
-0.97 |
0.21 |
-0.26 |
1.06 |
| SCl2 | Sulfur dichloride | 9.70 |
0.04 |
-0.11 |
0.40 |
-0.10 |
-0.35 |
-0.19 |
1.00 |
| SCl2O | Thionyl chloride | 11.10 |
-0.49 |
-0.70 |
0.26 |
-0.45 |
0.10 |
-0.24 |
1.25 |
| SCl2O2 | Sulfuryl chloride | 12.40 |
0.05 |
-0.03 |
0.81 |
-0.08 |
1.04 |
0.99 |
1.09 |
| S2Cl2 | ClSSCl | 9.40 |
0.52 |
0.44 |
1.15 |
0.56 |
0.58 |
0.57 |
1.66 |
| CCl3 | Trichloromethyl | 8.28 |
1.25 |
0.89 |
1.27 |
0.59 |
1.23 |
0.86 |
2.05 |
| CHCl3 | Chloroform | 11.48 |
0.14 |
-0.19 |
0.07 |
-0.64 |
0.29 |
-0.02 |
1.43 |
| CCl3F | Fluorotrichloromethane | 11.90 |
0.15 |
-0.29 |
0.03 |
-0.74 |
0.55 |
0.00 |
1.39 |
| PCl3 | Phosphorus trichloride | 10.50 |
-0.25 |
0.05 |
0.06 |
-0.08 |
0.13 |
-0.45 |
1.67 |
| PCl3O | Phosphorus oxychloride | 11.85 |
-1.02 |
0.33 |
1.36 |
0.44 |
1.27 |
0.75 |
0.93 |
| PCl5 | Phosphorus pentachloride | 10.80 |
-0.14 |
0.75 |
1.67 |
1.06 |
1.90 |
1.25 |
1.49 |
| C2Cl6 | Hexachloroethane | 11.20 |
0.67 |
0.19 |
0.35 |
-0.36 |
0.98 |
0.38 |
1.88 |
| HBr | Hydrogen bromide | 11.71 |
-1.06 |
-0.57 |
- |
0.42 |
-0.25 |
-1.13 |
0.39 |
| CH3Br | Bromomethane | 10.53 |
-0.32 |
0.08 |
- |
0.48 |
0.27 |
-0.23 |
1.03 |
| C2H3Br | Bromoethylene | 9.90 |
0.06 |
0.32 |
- |
0.54 |
0.25 |
-0.21 |
0.35 |
| C2H5Br | Bromoethane | 10.28 |
-0.16 |
0.19 |
- |
0.63 |
0.41 |
-0.04 |
1.20 |
| C3H7Br | 1-Bromopropane | 10.18 |
-0.06 |
0.30 |
- |
0.75 |
0.51 |
0.05 |
1.29 |
| C6H5Br | Bromobenzene | 9.25 |
0.35 |
0.40 |
- |
0.55 |
0.35 |
0.04 |
0.30 |
| C2H3BrO | Acetyl bromide | 10.55 |
0.01 |
0.33 |
- |
0.64 |
0.63 |
0.11 |
0.88 |
| CBrF3 | Bromotrifluoromethane | 12.10 |
-0.61 |
-0.10 |
- |
0.13 |
0.23 |
-0.54 |
1.15 |
| Br2 | Bromine | 10.70 |
-0.20 |
0.01 |
- |
0.54 |
0.24 |
-0.37 |
0.96 |
| CH2Br2 | Dibromomethane | 10.50 |
-0.14 |
0.10 |
- |
0.09 |
0.46 |
-0.03 |
1.20 |
| CBr2F2 | Difluorodibromomethane | 11.18 |
-0.18 |
-0.07 |
- |
-0.01 |
0.13 |
-0.08 |
1.10 |
| C2Br2F4 | 1,2-Dibromotetrafluoroethane | 11.44 |
-0.15 |
0.08 |
- |
-0.33 |
0.05 |
-0.03 |
1.33 |
| CHBr3 | Bromoform | 10.50 |
0.07 |
0.25 |
- |
0.34 |
0.57 |
0.11 |
1.36 |
| PBr3 | Phosphorus tribromide | 10.00 |
-0.30 |
-0.20 |
- |
0.85 |
0.60 |
0.02 |
1.44 |
| HI | Hydrogen iodide | 10.39 |
-0.84 |
-0.20 |
-0.45 |
-0.42 |
0.52 |
-0.83 |
0.82 |
| CH3I | Methyl iodide | 9.50 |
-0.48 |
0.38 |
0.00 |
-0.03 |
1.01 |
-0.12 |
1.35 |
| C2H5I | Iodoethane | 9.34 |
-0.37 |
0.38 |
0.11 |
0.10 |
1.09 |
0.00 |
1.48 |
| C3H7I | 1-Iodopropane | 9.27 |
-0.30 |
0.47 |
0.19 |
0.18 |
1.16 |
0.06 |
1.53 |
| C3H7I | 2-Iodopropane | 9.40 |
-0.48 |
0.17 |
0.01 |
0.03 |
1.00 |
-0.10 |
1.39 |
| C4H9I | 1-Butyl iodide | 9.20 |
-0.24 |
0.54 |
0.26 |
0.25 |
1.23 |
0.13 |
1.60 |
| C6H5I | Iodobenzene | 8.70 |
0.17 |
0.71 |
0.35 |
0.34 |
0.95 |
0.20 |
0.85 |
| C6H11I | Iodocyclohexane | 8.91 |
0.00 |
0.68 |
0.50 |
0.51 |
1.47 |
0.37 |
1.86 |
| C7H7I | Benzyl iodide | 8.91 |
0.05 |
0.40 |
0.34 |
0.44 |
0.60 |
0.29 |
0.55 |
| CIF3 | Trifluoroiodomethane | 10.45 |
-0.54 |
0.56 |
0.23 |
-0.17 |
1.52 |
-0.05 |
2.03 |
| ICl | Iodine chloride | 10.10 |
-0.57 |
0.16 |
0.06 |
-0.36 |
1.02 |
-0.40 |
1.48 |
| IBr | Iodine bromide | 9.85 |
-0.42 |
0.33 |
- |
-0.01 |
0.99 |
-0.10 |
1.43 |
| CH2I2 | Diiodomethane | 9.46 |
-0.31 |
0.29 |
-0.14 |
-0.48 |
1.11 |
-0.02 |
1.41 |
| C2I2 | Diiodoacetylene | 9.03 |
-0.23 |
0.83 |
0.09 |
-0.39 |
1.47 |
-0.05 |
1.54 |