| Empirical | Chemical Name | Expt. | PM7 |
PM6 |
| CNH | Hydrogen cyanide | 32.30 | -2.45 | 0.94 |
| CNH4 | CH2-NH2, cation | 178.00 | 3.13 | 4.95 |
| CNH4 | CH3-NH. | 37.00 | -1.83 | 0.50 |
| CNH4 | CH3NH, anion | 30.50 | 0.83 | 7.38 |
| CNH5 | Methylamine | -5.50 | 2.07 | 3.10 |
| C2NH3 | Acetonitrile | 17.70 | 0.51 | 2.81 |
| C2NH3 | Methyl isocyanide | 39.08 | -0.17 | 6.39 |
| C2NH5 | Ethyleneimine (Azirane) | 30.20 | 2.09 | -0.64 |
| C2NH6 | Dimethyl nitrogen, anion | 24.70 | -0.55 | 6.16 |
| C2NH7 | Dimethylamine | -4.43 | 0.19 | 1.35 |
| C2NH7 | Ethylamine | -11.40 | 0.06 | 0.23 |
| C3NH3 | Acrylonitrile | 44.10 | -0.35 | 1.89 |
| C3NH5 | Ethyl cyanide | 12.10 | 1.52 | 3.92 |
| C3NH7 | Cyclopropylamine | 18.42 | -0.34 | -3.99 |
| C3NH9 | Isopropylamine | -20.00 | 2.41 | 1.69 |
| C3NH9 | n-Propylamine | -16.80 | 0.58 | 1.08 |
| C3NH9 | Trimethylamine | -5.67 | -0.52 | 1.23 |
| C4NH5 | (E)-2-Butenenitrile | 33.63 | -0.54 | 1.52 |
| C4NH5 | (Z)-2-Butenenitrile | 32.03 | 1.18 | 3.23 |
| C4NH5 | 3-Butenenitrile | 37.70 | -0.03 | 1.66 |
| C4NH5 | Pyrrole | 25.90 | 0.56 | -0.15 |
| C4NH7 | Butanenitrile | 7.45 | 0.99 | 3.31 |
| C4NH7 | Isobutane nitrile | 5.60 | 2.37 | 4.40 |
| C4NH9 | Pyrrolidine | -0.80 | -4.76 | -7.13 |
| C4NH11 | 2-Butylamine | -25.40 | 3.57 | 3.17 |
| C4NH11 | 2-Methyl-1-propylamine | -23.57 | 4.32 | 4.59 |
| C4NH11 | N-Butylamine | -22.70 | 3.56 | 4.34 |
| C4NH11 | t-Butylamine | -28.90 | 4.70 | 2.80 |
| C5NH5 | Pyridine | 34.60 | -2.86 | -0.67 |
| C5NH7 | N-Methyl pyrrole | 24.60 | 1.14 | 0.37 |
| C5NH9 | 1,2,3,6-Tetrahydropyridine | 7.10 | 3.68 | 0.75 |
| C5NH9 | 2-Cyanobutane | 0.58 | 2.80 | 5.09 |
| C5NH9 | Butyl cyanide | 2.65 | 0.86 | 3.18 |
| C5NH9 | t-Butylnitrile | -0.79 | 2.26 | 3.58 |
| C5NH11 | Cyclopentylamine | -13.11 | 0.30 | -1.76 |
| C5NH11 | Piperidine | -11.30 | -2.54 | -4.84 |
| C5NH13 | N-Methyl-n-butylamine | -25.90 | 5.79 | 6.92 |
| C6NH7 | 1-Cyclopentenecarbonitrile | 37.38 | -3.02 | -2.78 |
| C6NH7 | 2-Cyclopentenecarbonitrile | 33.90 | 3.44 | 3.28 |
| C6NH7 | 2-Methyl pyridine | 23.65 | -1.93 | -0.49 |
| C6NH7 | 3-Methyl pyridine | 24.76 | -2.69 | -0.37 |
| C6NH7 | 4-Methyl pyridine | 24.80 | -3.51 | -1.78 |
| C6NH7 | Aniline | 20.80 | 0.60 | 1.34 |
| C6NH9 | 2,5-Dimethyl-1H-pyrrole | 9.50 | -1.96 | -4.02 |
| C6NH9 | Cyclopentanecarbonitrile | 11.70 | -1.01 | -1.06 |
| C6NH13 | 2-Methylpiperidine | -20.19 | 4.13 | 1.77 |
| C6NH13 | Cyclohexamethylenimine | -10.80 | -4.51 | -7.29 |
| C6NH13 | Cyclohexanamine | -25.07 | 4.63 | 2.74 |
| C6NH15 | Di-n-propylamine | -27.84 | 1.72 | 2.80 |
| C6NH15 | Diiospropylamine | -32.58 | 1.97 | 0.21 |
| C6NH15 | Triethylamine | -22.06 | 1.00 | -0.95 |
| C7NH5 | Phenyl cyanide | 51.50 | 2.03 | 3.77 |
| C7NH9 | 1-Cyclohexenecarbonitrile | 24.27 | 0.84 | 0.85 |
| C7NH9 | 2,6-Dimethylpyridine | 13.42 | -1.76 | -1.14 |
| C7NH9 | 2-Cyclohexenecarbonitrile | 26.22 | 2.27 | 1.99 |
| C7NH9 | Benzylamine | 20.98 | 0.12 | -0.12 |
| C7NH9 | m-Toluidine | 14.60 | -3.29 | -3.26 |
| C7NH9 | N-Methylaniline | 20.10 | 1.93 | 2.33 |
| C7NH9 | o-Toluidine | 12.70 | 0.46 | 0.85 |
| C7NH9 | p-Toluidine | 9.99 | 2.33 | 2.48 |
| C7NH11 | Cyclohexanecarbonitrile | -0.85 | 3.84 | 3.89 |
| C7NH13 | Hexahydro-1H-pyrrolizine | -0.93 | -7.78 | -13.03 |
| C7NH13 | n-Heptanenitrile | -7.40 | 0.71 | 3.26 |
| C7NH17 | Isopropylbutylamine | -39.44 | 5.67 | 5.60 |
| C8NH11 | 1-Norbornylcyanide | 17.98 | 2.58 | 1.12 |
| C8NH11 | 1-Norbornylisocyanide | 39.60 | -3.35 | -1.76 |
| C8NH11 | 5-Ethyl-2-methyl-pyridine | 8.34 | 0.15 | 2.20 |
| C8NH11 | N,N-Dimethyl aniline | 24.02 | -0.81 | 0.03 |
| C8NH11 | N-Ethyl aniline | 13.40 | 0.92 | 0.79 |
| C8NH15 | 3-Azabicyclo[3.2.2]nonane | -10.44 | -2.09 | -7.39 |
| C8NH15 | n-Heptyl cyanide | -12.10 | 0.29 | 2.96 |
| C8NH17 | N-(2-Methylpropylidene)-butylamine | -21.80 | 0.73 | 4.72 |
| C8NH19 | 2-Methyl-N-(2-methylpropyl)-1-propanamine | -43.21 | 6.11 | 6.67 |
| C8NH19 | Di-sec-butylamine | -43.88 | 3.69 | 2.79 |
| C8NH19 | Dibutylamine | -40.89 | 4.83 | 6.01 |
| C8NH19 | N-(2-Methylpropyl)-1-butanamine | -41.80 | 5.42 | 6.30 |
| C8NH19 | n-Octylamine | -41.46 | 1.92 | 3.08 |
| C9NH7 | Isoquinoline | 48.90 | -0.31 | 1.16 |
| C9NH7 | Quinoline | 47.92 | 1.77 | 2.78 |
| C9NH9 | 2,6-Dimethylbenzonitrile | 34.94 | -1.63 | -0.13 |
| C9NH11 | (1a,2a,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri | 36.20 | -1.90 | -3.43 |
| C9NH11 | (1a,2b,4a)-Bicyclo[2.2.2]oct-5-ene-2-carbonitri | 36.60 | -2.49 | -4.01 |
| C9NH11 | 1,2,3,4-Tetrahydroquinoline | 19.60 | -2.80 | -4.87 |
| C9NH11 | 5,6,7,8-Tetrahydroquinoline | 16.96 | -4.14 | -3.89 |
| C9NH13 | N,N-Dimethyl m-toluidine | 17.40 | -4.10 | -3.85 |
| C9NH13 | N,N-Dimethyl p-toluidine | 16.50 | -2.16 | -1.39 |
| C9NH13 | N-Ethyl m-toluidine | 7.29 | -2.99 | -3.65 |
| C9NH17 | cis-3,7a-H-cis-5,8-H-3,5-Dimethylpyrrolizidine | -15.90 | -5.00 | -10.92 |
| C9NH17 | Decahydro trans-quinoline | -26.99 | -0.37 | -4.47 |
| C9NH19 | 2,2,6,6-Tetramethyl piperidine | -38.22 | 1.78 | -3.89 |
| C10NH9 | 2-Methyl-quinoline | 38.03 | 1.64 | 1.79 |
| C10NH9 | 4-Methyl-quinoline | 38.74 | 1.03 | 2.01 |
| C10NH9 | 6-Methyl-quinoline | 38.48 | 1.48 | 2.13 |
| C10NH9 | 8-Methyl-quinoline | 40.08 | 0.40 | 1.53 |
| C10NH11 | 2,4,6-Trimethyl-benzonitrile | 25.43 | -2.47 | -1.70 |
| C10NH11 | 2,4,6-Trimethylphenyl isocyanide | 56.60 | -15.26 | -10.44 |
| C10NH15 | N,N-Diethyl aniline | 14.80 | -5.47 | -5.43 |
| C10NH19 | n-Nonyl cyanide | -21.90 | -0.10 | 2.77 |
| C11NH11 | 2,6-Dimethyl quinoline | 28.90 | 1.12 | 1.05 |
| C11NH11 | 2,7-Dimethyl quinoline | 29.11 | 0.68 | 0.35 |
| C11NH15 | 1-Adamantyl cyanide | -1.80 | 2.60 | -1.96 |
| C11NH15 | 1-Adamantyl isocyanide | 17.48 | -0.82 | -2.71 |
| C11NH17 | 2-Methyl-6-t-butylaniline | -10.70 | 4.32 | 4.19 |
| C11NH21 | n-Undecanenitrile | -27.10 | 0.00 | 2.97 |
| C12NH9 | Carbazole | 50.10 | 5.97 | 3.23 |
| C12NH11 | 2-Biphenylamine | 44.08 | -0.43 | 0.54 |
| C12NH11 | Biphenylamine | 48.20 | 2.12 | 1.44 |
| C12NH23 | 2-n-Butyl-2-methylhexanenitrile | -31.84 | 0.34 | 3.63 |
| C13NH9 | 6,7-Benzoquinoline | 58.20 | 5.96 | 6.61 |
| C13NH9 | a-Benzoquinoline | 59.85 | 4.11 | 4.52 |
| C13NH9 | Acridine | 65.46 | 6.24 | 5.45 |
| C13NH9 | Benzo[f]quinoline | 55.90 | 8.66 | 8.80 |
| C13NH9 | Phenanthridine | 57.48 | 6.68 | 7.33 |
| C13NH11 | N-Methylcarbazole | 47.60 | 8.13 | 6.25 |
| C13NH15 | 1,2,3,4-Tetrahydro-N-methylcarbazole | 22.30 | 3.47 | 0.20 |
| C14NH13 | 9-Ethyl-9H-carbazole | 40.56 | 7.32 | 5.37 |
| C14NH27 | Tetradecanenitrile | -41.78 | -0.63 | 2.64 |
| C16NH35 | Dioctylamine | -76.53 | -0.35 | 1.61 |
| C18NH15 | Triphenylamine | 78.10 | 1.30 | 1.88 |
| C24NH51 | Trioctylamine | -114.00 | 0.26 | 4.36 |
| CN2H2 | Diazomethane | 71.00 | -15.03 | -12.98 |
| CN2H2 | N=N-CH2- | 79.00 | 14.87 | 17.14 |
| CN2H6 | Methylhydrazine | 22.60 | -8.16 | -8.53 |
| C2N2H8 | 1,1-Dimethylhydrazine | 20.00 | -7.18 | -7.50 |
| C2N2H8 | 1,2-Dimethylhydrazine | 22.00 | -8.47 | -8.82 |
| C2N2H8 | Ethylenediamine | -4.10 | 1.05 | -0.49 |
| C3N2H4 | 1H-Pyrazole | 42.90 | 1.89 | -0.07 |
| C3N2H4 | Imidazole | 31.76 | 1.46 | 2.27 |
| C3N2H10 | 1,2-Propanediamine | -12.81 | 1.44 | -0.33 |
| C4N2H2 | Fumaronitrile | 81.30 | -3.72 | -1.55 |
| C4N2H4 | 1,3-Diazine | 47.00 | -6.80 | -1.88 |
| C4N2H4 | Pyrazine | 46.90 | -2.55 | 0.65 |
| C4N2H4 | Pyridazine | 66.50 | -13.35 | -11.32 |
| C4N2H4 | Succinonitrile | 50.11 | -1.37 | 0.77 |
| C4N2H6 | 2-Methyl-1H-imidazole | 21.50 | 2.26 | 1.95 |
| C4N2H8 | (Dimethylamino) acetonitrile | 27.34 | 0.88 | 2.29 |
| C4N2H8 | 1,4,5,6-Tetrahydropyrimidine | 13.20 | -0.82 | 0.11 |
| C4N2H10 | Piperazine | 6.00 | -0.79 | -4.63 |
| C5N2H6 | 2-Aminopyridine | 28.23 | -0.05 | 2.34 |
| C5N2H6 | 3-Aminopyridine | 34.46 | -3.04 | -1.79 |
| C5N2H6 | 4-Aminopyridine | 31.05 | -3.20 | -1.61 |
| C5N2H6 | Dimethyl propanedinitrile | 47.12 | -1.95 | -0.35 |
| C5N2H8 | 2-Ethyl-1H-imidazole | 16.30 | 2.51 | 2.63 |
| C5N2H10 | Diethylcyanamide | 15.20 | 3.86 | 5.76 |
| C5N2H12 | Butylmethyldiazene | 18.86 | -5.19 | -1.43 |
| C5N2H14 | N,N-Dimethyl-1,3-propanediamine | -8.29 | 1.70 | 2.02 |
| C6N2H4 | 2-Cyanopyridine | 67.09 | 0.38 | 2.14 |
| C6N2H4 | 3-Cyanopyridine | 66.42 | -2.48 | 0.24 |
| C6N2H4 | 4-Cyanopyridine | 67.76 | -2.86 | -0.54 |
| C6N2H8 | 2,3-Dimethyl pyrazine | 30.11 | -4.24 | -1.63 |
| C6N2H8 | Hexanedinitrile | 35.70 | 0.36 | 3.24 |
| C6N2H8 | Phenylhydrazine | 48.49 | -4.84 | -6.64 |
| C6N2H12 | 3(Dimethylamino) propanenitrile | 21.60 | -5.65 | -3.81 |
| C6N2H12 | Tetramethyldiazetine | 35.90 | 9.18 | 3.62 |
| C6N2H12 | Triethylenediamine | 11.50 | -0.66 | -6.38 |
| C6N2H14 | 1,2-Diisopropyldiazene | 8.60 | -1.87 | -0.55 |
| C6N2H14 | Dipropyldiazene | 12.40 | -4.16 | -0.57 |
| C7N2H6 | 1H-Benzimidazole | 43.43 | 8.07 | 7.68 |
| C7N2H6 | 1H-Indazole | 58.08 | 4.99 | 2.00 |
| C7N2H10 | 1-Methyl-1-phenylhydrazine | 50.38 | -4.56 | -6.67 |
| C7N2H10 | t-Butylmalononitrile | 30.29 | 3.39 | 4.86 |
| C7N2H10 | Trimethyl pyrazine | 17.80 | -3.01 | -0.38 |
| C7N2H12 | 1-Piperidineacetonitrile | 19.80 | 3.11 | 1.75 |
| C7N2H14 | 3,3,5,5-Tetramethyl-1-pyrazoline | 9.40 | -4.14 | -6.73 |
| C8N2H4 | m-Dicyanobenzene | 86.69 | -0.46 | 1.81 |
| C8N2H4 | o-Dicyanobenzene | 87.83 | -0.01 | 2.29 |
| C8N2H4 | p-Dicyanobenzene | 85.64 | 0.39 | 2.73 |
| C8N2H6 | Phthalazine | 78.85 | -9.44 | -7.71 |
| C8N2H6 | Quinazoline | 58.10 | -0.09 | 3.74 |
| C8N2H6 | Quinoxaline | 57.43 | 5.65 | 7.36 |
| C8N2H12 | n-Pentylmalonodinitrile | 32.45 | -1.09 | 1.52 |
| C8N2H12 | Tetramethylbutanedinitrile | 24.05 | 1.35 | 3.52 |
| C8N2H12 | Tetramethylpyrazine | 13.10 | -6.39 | -3.90 |
| C8N2H14 | 1,4-Dimethyl-2,3-diaza-bicyclo[2.2.2]oct-2-ene | 22.08 | -7.34 | -11.05 |
| C8N2H16 | 3,4,5,6-Tetrahydro-3,3,6,6-tetramethylpyridazin | 10.00 | -12.08 | -13.82 |
| C8N2H18 | Di-n-butyldiazene | 2.19 | -3.78 | -0.15 |
| C8N2H18 | Di-tert-butyldiazene | -8.70 | 2.64 | 2.35 |
| C8N2H20 | 1,2-Dibutylhydrazine | -14.20 | -4.62 | -5.97 |
| C9N2H8 | 3-Quinolinamine | 49.81 | -0.44 | -0.50 |
| C9N2H8 | 5-Quinolinamine | 50.33 | -1.52 | -1.01 |
| C9N2H8 | 6-Quinolinamine | 49.26 | -1.13 | -1.31 |
| C9N2H8 | 8-Quinolinamine | 44.84 | -1.75 | 3.18 |
| C9N2H18 | 2-(Diethylamino)-pentanenitrile | -1.10 | 1.65 | 3.37 |
| C10N2H8 | 2,2-Bipyridyl | 69.10 | -2.65 | -0.93 |
| C10N2H8 | 2,4-Bipyridyl | 67.93 | -1.33 | 0.82 |
| C10N2H8 | 4,4'-Bipyridine | 70.05 | -6.05 | -2.95 |
| C10N2H10 | 2,3-Dimethyl quinoxaline | 41.32 | 2.62 | 3.87 |
| C10N2H12 | alpha N,N-dimethylamino phenylacetonitrile | 52.66 | -5.76 | -4.29 |
| C10N2H16 | Ethyl(1,1-dimethylpropyl)malonodinitrile | 14.64 | 5.79 | 8.95 |
| C10N2H16 | Meso-2,3-diethyl-2,3-dimethylsuccinodinitrile | 15.31 | 2.90 | 6.45 |
| C10N2H16 | Methyl(1,1,2-trimethylpropyl)malonodinitrile | 18.96 | 3.52 | 6.12 |
| C12N2H8 | Phenazine | 80.90 | 5.32 | 4.74 |
| C12N2H8 | Phenazone | 89.90 | -3.66 | -3.85 |
| C12N2H10 | cis-Azobenzene | 107.70 | -17.67 | -15.75 |
| C12N2H10 | Diphenyl diazene | 96.90 | -1.56 | -0.99 |
| C12N2H12 | 4,4'-Dimethyl-2,2'-bipyridine | 50.02 | -4.19 | -3.35 |
| C12N2H20 | 1,(1-Piperidinyl) cyclohexanecarbonitrile | 0.84 | 4.06 | 0.10 |
| C13N2H16 | a-Phenyl-1-piperidineacetonitrile | 45.43 | 3.13 | 1.73 |
| C18N2H12 | 2,2'-Biquinoline | 101.80 | 0.78 | 0.38 |
| C20N2H36 | Tetraisobutylsuccinonitrile | -26.70 | -6.48 | -0.38 |
| C3N3H3 | 1,3,5-Triazine | 53.98 | -4.53 | 5.10 |
| C5N3H | Ethylenetricarbonitrile | 124.40 | -7.62 | -5.06 |
| C5N3H3 | 1,1,1-Ethanetricarbonitrile | 100.97 | -6.19 | -4.71 |
| C9N3H3 | 1,3,5-Tricyanobenzene | 121.80 | -0.99 | 1.79 |
| C11N3H7 | 1,1,1-Tricyano-2-phenyl ethane | 129.24 | -4.59 | -2.94 |
| C15N3H11 | 2,2',6',2'-Terpyridine | 94.30 | 6.50 | 8.34 |
| CN4H2 | 1-H Tetrazole | 76.60 | -1.55 | 3.78 |
| CN4H2 | 2-H-Tetrazole | 79.95 | -3.60 | -0.04 |
| C6N4H12 | 1,3,5,7-Tetraazaadamantane | 47.60 | -16.19 | -19.63 |
| C3N6H6 | Melamine | 12.40 | 20.07 | 30.09 |