|
III.G.11. |
Comparison of polarizabilities for SVWN/6-311G*
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.778 | ||
| NaLi | lithium sodium | 31.099 | 39.999 | -8.900 |
| K | Potassium atom | 36.833 | 43.400 | -6.567 |
| C60 | Buckminsterfullerene | 73.811 | 79.000 | -5.189 |
| ClF3 | Chlorine trifluoride | 3.020 | 7.483 | -4.464 |
| ClF3 | Chlorine trifluoride | 3.497 | 7.483 | -3.987 |
| SiH3Cl | chlorosilane | 5.154 | 9.113 | -3.959 |
| CH3CHClCH2CH3 | Butane, 2-chloro- | 8.789 | 12.499 | -3.710 |
| C6H5Br | bromobenzene | 11.449 | 14.700 | -3.251 |
| PBr3 | Phosphorus tribromide | 11.191 | 14.380 | -3.189 |
| CHBr3 | bromoform | 8.751 | 11.840 | -3.089 |
| C16H10 | Pyrene | 27.006 | 29.720 | -2.714 |
| CSe2 | Carbon diselenide | 8.657 | 11.269 | -2.613 |
| CH2ClCH2CH2CH3 | Butane, 1-chloro- | 8.721 | 11.301 | -2.580 |
| CH2Br2 | dibromomethane | 6.176 | 8.680 | -2.504 |
| CH2Br2 | dibromomethane | 6.177 | 8.680 | -2.503 |
| CS2 | Carbon disulfide | 6.273 | 8.749 | -2.476 |
| CS2 | Carbon disulfide | 6.273 | 8.749 | -2.475 |
| AsCl3 | Arsenous trichloride | 9.037 | 11.370 | -2.333 |
| Br2 | Bromine diatomic | 4.163 | 6.431 | -2.268 |
| Cl2CS | Thiophosgene | 7.414 | 9.573 | -2.159 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.723 | 8.881 | -2.158 |
| CCl4 | Carbon tetrachloride | 7.862 | 10.002 | -2.141 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | 8.121 | 10.260 | -2.140 |
| CCl4 | Carbon tetrachloride | 7.863 | 10.002 | -2.139 |
| C14H10 | Anthracene | 24.577 | 26.700 | -2.123 |
| BBr3 | Boron tribromide | 9.272 | 11.351 | -2.079 |
| CH2Cl2 | Methylene chloride | 4.580 | 6.659 | -2.079 |
| CH2Cl2 | Methylene chloride | 4.582 | 6.659 | -2.078 |
| BCl3 | Borane, trichloro- | 6.645 | 8.700 | -2.055 |
| HCCCl | Chloroacetylene | 4.038 | 6.070 | -2.032 |
| Cl2 | Chlorine diatomic | 2.587 | 4.610 | -2.023 |
| CFCl3 | Trichloromonofluoromethane | 6.261 | 8.249 | -1.989 |
| CCl3CHO | trichloroacetaldehyde | 8.517 | 10.500 | -1.983 |
| C5H12O | 1-Pentanol | 9.625 | 11.581 | -1.956 |
| P | Phosphorus atom | 1.691 | 3.630 | -1.939 |
| CHCl3 | Chloroform | 6.211 | 8.129 | -1.919 |
| CHCl3 | Chloroform | 6.211 | 8.129 | -1.918 |
| CHFCl2 | fluorodichloromethane | 4.713 | 6.611 | -1.898 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.507 | 8.401 | -1.894 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.008 | 17.886 | -1.878 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 6.183 | 8.030 | -1.847 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 8.282 | 10.120 | -1.838 |
| CCl2O | Phosgene | 5.012 | 6.790 | -1.778 |
| CH3Br | methyl bromide | 3.838 | 5.610 | -1.772 |
| CH3Br | methyl bromide | 3.839 | 5.610 | -1.771 |
| CHClCCl2 | Trichloroethylene | 7.982 | 9.751 | -1.768 |
| CH3CHBrCH3 | i-propyl bromide | 7.857 | 9.600 | -1.743 |
| BrCN | Cyanogen bromide | 4.087 | 5.824 | -1.737 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 6.451 | 8.150 | -1.699 |
| CH2CHCHCH2 | 1,3-Butadiene | 7.208 | 8.881 | -1.673 |
| CF2Cl2 | difluorodichloromethane | 4.701 | 6.370 | -1.669 |
| CF2Cl2 | difluorodichloromethane | 4.702 | 6.370 | -1.669 |
| As4 | Arsenic tetramer | 15.625 | 17.293 | -1.668 |
| C2H3Cl | Ethene, chloro- | 4.743 | 6.410 | -1.667 |
| HBr | hydrogen bromide | 1.965 | 3.616 | -1.651 |
| CF3Br | Bromotrifluoromethane | 4.023 | 5.650 | -1.628 |
| CF3Br | Bromotrifluoromethane | 4.023 | 5.650 | -1.627 |
| C10H8 | naphthalene | 15.789 | 17.400 | -1.611 |
| C10H8 | naphthalene | 15.789 | 17.400 | -1.611 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.392 | 8.000 | -1.608 |
| BeH2 | beryllium dihydride | 2.791 | 4.340 | -1.550 |
| C6H5OCH3 | Anisole | 11.553 | 13.100 | -1.547 |
| C2H4S | Thiirane | 5.368 | 6.910 | -1.542 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 6.299 | 7.830 | -1.531 |
| C6H5CHO | benzaldehyde | 11.270 | 12.800 | -1.530 |
| C6H5CHO | benzaldehyde | 11.270 | 12.800 | -1.530 |
| CH3CHCl2 | Ethane, 1,1-dichloro- | 6.639 | 8.161 | -1.521 |
| H2Se | Hydrogen selenide | 3.250 | 4.770 | -1.520 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 14.101 | 15.610 | -1.509 |
| CH3CH2Cl | Ethyl chloride | 5.098 | 6.590 | -1.491 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.024 | 6.499 | -1.476 |
| CH3SCH3 | Dimethyl sulfide | 6.096 | 7.550 | -1.454 |
| CH3SCH3 | Dimethyl sulfide | 6.097 | 7.550 | -1.453 |
| OCS | Carbonyl sulfide | 3.666 | 5.090 | -1.424 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.077 | 6.499 | -1.423 |
| C2H5Br | Ethyl bromide | 5.877 | 7.280 | -1.403 |
| C2H5Br | Ethyl bromide | 5.878 | 7.280 | -1.402 |
| CF3Cl | Methane, chlorotrifluoro- | 3.251 | 4.650 | -1.399 |
| CF3Cl | Methane, chlorotrifluoro- | 3.252 | 4.650 | -1.398 |
| C5H5N | Pyridine | 8.097 | 9.493 | -1.396 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.622 | 8.000 | -1.378 |
| C6H5OH | phenol | 9.535 | 10.909 | -1.374 |
| C3F8 | perfluoropropane | 5.172 | 6.525 | -1.353 |
| C2H6O2S | Dimethyl sulfone | 7.052 | 8.401 | -1.348 |
| C2H6O2S | Dimethyl sulfone | 7.054 | 8.401 | -1.346 |
| C6H5CHCH2 | Styrene | 13.070 | 14.409 | -1.339 |
| CH3CH2CH2Br | n-propyl bromide | 7.737 | 9.070 | -1.332 |
| H2S | Hydrogen sulfide | 2.319 | 3.631 | -1.312 |
| H2S | Hydrogen sulfide | 2.319 | 3.631 | -1.311 |
| CH2ClCH2OH | 2-Chloroethanol | 5.569 | 6.880 | -1.311 |
| C4H5N | Pyrrole | 6.638 | 7.940 | -1.302 |
| C4H5N | Pyrrole | 6.638 | 7.940 | -1.301 |
| CH3Cl | Methyl chloride | 3.120 | 4.416 | -1.296 |
| CH3Cl | Methyl chloride | 3.120 | 4.416 | -1.296 |
| CH3Cl | Methyl chloride | 3.120 | 4.416 | -1.296 |
| C6H5Cl | chlorobenzene | 10.565 | 11.861 | -1.296 |
| C6H4O2 | parabenzoquinone | 9.943 | 11.229 | -1.287 |
| CH3CH2SH | ethanethiol | 6.106 | 7.380 | -1.273 |
| CH3CH2SH | ethanethiol | 6.107 | 7.380 | -1.272 |
| C3H4N2 | 1H-Pyrazole | 5.963 | 7.230 | -1.267 |
| C6H4Cl2 | 1,3-dichlorobenzene | 12.473 | 13.729 | -1.256 |
| C4H4O | Furan | 5.977 | 7.230 | -1.253 |
| C4H4O | Furan | 5.977 | 7.230 | -1.252 |
| O3 | Ozone | 1.841 | 3.079 | -1.238 |
| HCl | Hydrogen chloride | 1.306 | 2.515 | -1.209 |
| HCl | Hydrogen chloride | 1.306 | 2.515 | -1.209 |
| C6H5NH2 | aniline | 10.384 | 11.581 | -1.196 |
| C6H6 | Benzene | 8.771 | 9.959 | -1.189 |
| C6H6 | Benzene | 8.772 | 9.959 | -1.188 |
| CHF2Cl | difluorochloromethane | 3.292 | 4.440 | -1.147 |
| CH3CH2SH | ethanethiol | 6.237 | 7.380 | -1.143 |
| CH3CH2CH2CN | Butanenitrile | 7.259 | 8.400 | -1.141 |
| CHCCH2CH3 | 1-Butyne | 6.281 | 7.410 | -1.129 |
| CH3CCH | propyne | 4.437 | 5.550 | -1.113 |
| CH3CCH | propyne | 4.438 | 5.550 | -1.112 |
| CH2CHCHO | Acrolein | 5.273 | 6.379 | -1.107 |
| C2F6 | hexafluoroethane | 3.568 | 4.668 | -1.100 |
| CH2CO | Ketene | 3.301 | 4.400 | -1.099 |
| C2H8N2 | Ethylenediamine | 6.102 | 7.200 | -1.099 |
| C3H4N2 | 1H-Imidazole | 6.006 | 7.090 | -1.084 |
| C3H4N2 | 1H-Imidazole | 6.007 | 7.090 | -1.083 |
| C4H4S | Thiophene | 7.942 | 9.010 | -1.068 |
| C6H5NO2 | Nitrobenzene | 11.196 | 12.259 | -1.063 |
| SF6 | Sulfur Hexafluoride | 3.428 | 4.490 | -1.062 |
| CF3CHF2 | pentafluoroethane | 3.574 | 4.623 | -1.049 |
| C6H12 | Cyclohexane | 9.952 | 11.000 | -1.048 |
| C6H5CH3 | toluene | 10.815 | 11.861 | -1.045 |
| C2H2 | Acetylene | 2.444 | 3.487 | -1.043 |
| C2H2 | Acetylene | 2.444 | 3.487 | -1.043 |
| C2H2 | Acetylene | 2.444 | 3.487 | -1.043 |
| C9H20 | Nonane | 16.332 | 17.370 | -1.038 |
| N2H4 | Hydrazine | 2.434 | 3.460 | -1.026 |
| N2H4 | Hydrazine | 2.435 | 3.460 | -1.025 |
| AsH3 | Arsine | 4.446 | 5.468 | -1.022 |
| C6H15N | triethylamine | 12.365 | 13.380 | -1.015 |
| CH3SH | Methanethiol | 4.183 | 5.186 | -1.003 |
| CH3SH | Methanethiol | 4.183 | 5.186 | -1.003 |
| CH3SH | Methanethiol | 4.184 | 5.186 | -1.002 |
| C6H12 | hex-1-ene | 10.661 | 11.650 | -0.990 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.981 | 7.969 | -0.988 |
| SO2 | Sulfur dioxide | 2.902 | 3.882 | -0.981 |
| SO2 | Sulfur dioxide | 2.902 | 3.882 | -0.980 |
| CH3CH2COOH | Propanoic Acid | 5.983 | 6.960 | -0.977 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.731 | 7.700 | -0.968 |
| NO2 | Nitrogen dioxide | 1.943 | 2.910 | -0.967 |
| NO2 | Nitrogen dioxide | 1.943 | 2.910 | -0.967 |
| C6H10O | cyclohexanone | 10.105 | 11.061 | -0.955 |
| CH3CH(NH2)CH3 | 2-Propanamine | 6.815 | 7.769 | -0.955 |
| C5H8O | Cyclopentanone | 8.299 | 9.250 | -0.950 |
| C5H10O | 3-Pentanone | 8.981 | 9.930 | -0.949 |
| SeF6 | Selenium hexafluoride | 4.372 | 5.320 | -0.948 |
| CH2CHCHO | Acrolein | 5.432 | 6.379 | -0.947 |
| C5H10O | 3-Pentanone | 8.983 | 9.930 | -0.947 |
| CH2CHCHO | Acrolein | 5.433 | 6.379 | -0.946 |
| C10H22 | Decane | 18.155 | 19.100 | -0.945 |
| C2H6O2 | 1,2-Ethanediol | 4.775 | 5.710 | -0.935 |
| NF3 | Nitrogen trifluoride | 1.884 | 2.810 | -0.926 |
| C2N2 | Cyanogen | 4.090 | 5.015 | -0.925 |
| C4H2 | Diacetylene | 5.896 | 6.811 | -0.915 |
| CH3NO2 | Methane, nitro- | 3.887 | 4.800 | -0.913 |
| CH3NO2 | Methane, nitro- | 3.888 | 4.800 | -0.912 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.738 | 9.650 | -0.911 |
| C2H4 | Ethylene | 3.283 | 4.188 | -0.905 |
| C2H4 | Ethylene | 3.283 | 4.188 | -0.905 |
| C2H4 | Ethylene | 3.283 | 4.188 | -0.904 |
| CH3COCH2CH3 | 2-Butanone | 7.294 | 8.190 | -0.896 |
| C4H10O | Methyl propyl ether | 7.968 | 8.860 | -0.892 |
| C3H8O3 | 1,2,3-Propanetriol | 6.971 | 7.860 | -0.889 |
| C3H7NO | dimethylformamide | 6.924 | 7.809 | -0.885 |
| C3H7NO | dimethylformamide | 6.924 | 7.809 | -0.885 |
| C6H12 | Cyclohexane | 10.117 | 11.000 | -0.883 |
| CH3COOH | Acetic acid | 4.283 | 5.149 | -0.867 |
| C5H10 | Cyclopentane | 8.306 | 9.170 | -0.863 |
| F2SO | Thionyl Fluoride | 3.064 | 3.927 | -0.862 |
| SO3 | Sulfur trioxide | 3.435 | 4.297 | -0.862 |
| C5H10O | 2-Pentanone | 9.076 | 9.930 | -0.854 |
| CF4 | Carbon tetrafluoride | 1.972 | 2.824 | -0.853 |
| N2O | Nitrous oxide | 2.152 | 2.998 | -0.846 |
| N2O | Nitrous oxide | 2.152 | 2.998 | -0.846 |
| CH3CH2NH2 | Ethylamine | 5.026 | 5.870 | -0.843 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 7.039 | 7.880 | -0.841 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.216 | 8.049 | -0.834 |
| CHOCH2CH2CH3 | Butanal | 7.359 | 8.180 | -0.821 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.843 | 9.650 | -0.807 |
| CH2CHCH2CH3 | 1-Butene | 7.028 | 7.830 | -0.802 |
| CH2CHCH2CH3 | 1-Butene | 7.028 | 7.830 | -0.802 |
| CHF3 | Methane, trifluoro- | 1.999 | 2.801 | -0.801 |
| CHF3 | Methane, trifluoro- | 1.999 | 2.801 | -0.801 |
| C3H6 | Cyclopropane | 4.841 | 5.640 | -0.799 |
| C3H6 | Cyclopropane | 4.844 | 5.640 | -0.796 |
| C3H6 | Cyclopropane | 4.844 | 5.640 | -0.796 |
| CHONH2 | formamide | 3.287 | 4.080 | -0.793 |
| CHONH2 | formamide | 3.287 | 4.080 | -0.793 |
| CHONH2 | formamide | 3.287 | 4.080 | -0.793 |
| CH2CHCH3 | Propene | 5.198 | 5.990 | -0.792 |
| C2H5CN | ethyl cyanide | 5.448 | 6.240 | -0.792 |
| CH2CHCH3 | Propene | 5.198 | 5.990 | -0.792 |
| CH2CHCH3 | Propene | 5.198 | 5.990 | -0.791 |
| CH3OCHO | methyl formate | 4.260 | 5.050 | -0.791 |
| C2H4O | Ethylene oxide | 3.642 | 4.431 | -0.788 |
| C2H4O | Ethylene oxide | 3.643 | 4.431 | -0.788 |
| Si2H6 | disilane | 8.624 | 9.410 | -0.786 |
| HCOOC2H5 | Ethyl formate | 6.096 | 6.880 | -0.785 |
| CH3COOCH3 | methyl acetate | 6.029 | 6.811 | -0.781 |
| CH3OCH3 | Dimethyl ether | 4.380 | 5.160 | -0.779 |
| GeF4 | Germanium tetrafluoride | 3.271 | 4.050 | -0.779 |
| CH3OCH3 | Dimethyl ether | 4.381 | 5.160 | -0.779 |
| CH3CH2OH | Ethanol | 4.343 | 5.112 | -0.769 |
| CH3CH2OH | Ethanol | 4.344 | 5.112 | -0.768 |
| CH2F2 | Methane, difluoro- | 1.995 | 2.761 | -0.765 |
| CH2F2 | Methane, difluoro- | 1.996 | 2.761 | -0.765 |
| C4H8O2 | Ethyl acetate | 7.860 | 8.620 | -0.760 |
| C5H12 | Pentane | 9.120 | 9.879 | -0.760 |
| CH3CONH2 | Acetamide | 4.914 | 5.670 | -0.756 |
| C3H7ONO | Propyl nitrite | 7.746 | 8.500 | -0.754 |
| CH3CH2CHO | Propanal | 5.597 | 6.350 | -0.753 |
| C3F6 | hexafluoropropene | 5.086 | 5.838 | -0.753 |
| CH3CH2CHO | Propanal | 5.597 | 6.350 | -0.752 |
| PF5 | Phosphorus pentafluoride | 2.904 | 3.650 | -0.746 |
| NH3 | Ammonia | 1.362 | 2.103 | -0.740 |
| NH3 | Ammonia | 1.363 | 2.103 | -0.739 |
| C3H5Cl | 1-Propene, 3-chloro- | 6.662 | 7.400 | -0.738 |
| CH3CH2CH2CH3 | Butane | 7.291 | 8.020 | -0.729 |
| SiH4 | Silane | 4.049 | 4.777 | -0.728 |
| SiH4 | Silane | 4.050 | 4.777 | -0.727 |
| C4H10O | 1-Butanol | 7.846 | 8.570 | -0.724 |
| C8H18 | Octane | 14.517 | 15.239 | -0.722 |
| C6H14 | Hexane | 10.909 | 11.630 | -0.720 |
| CH2CCH2 | allene | 4.977 | 5.690 | -0.713 |
| C3H6O3 | 1,3,5-Trioxane | 6.309 | 7.020 | -0.711 |
| C3H6O3 | 1,3,5-Trioxane | 6.310 | 7.020 | -0.710 |
| C3H7OC3H7 | di-n-propyl ether | 11.518 | 12.219 | -0.702 |
| HCOOH | Formic acid | 2.620 | 3.319 | -0.699 |
| HCOOH | Formic acid | 2.620 | 3.319 | -0.699 |
| HCOOH | Formic acid | 2.620 | 3.319 | -0.699 |
| C6H5CN | phenyl cyanide | 11.284 | 11.981 | -0.697 |
| HCN | Hydrogen cyanide | 1.903 | 2.593 | -0.690 |
| HCN | Hydrogen cyanide | 1.903 | 2.593 | -0.690 |
| HCN | Hydrogen cyanide | 1.903 | 2.593 | -0.690 |
| H2O | Water | 0.814 | 1.501 | -0.687 |
| H2O | Water | 0.814 | 1.501 | -0.687 |
| CH3OH | Methyl alcohol | 2.523 | 3.210 | -0.686 |
| CH3OH | Methyl alcohol | 2.524 | 3.210 | -0.686 |
| CH3OH | Methyl alcohol | 2.524 | 3.210 | -0.686 |
| H2CO | Formaldehyde | 2.099 | 2.770 | -0.671 |
| H2CO | Formaldehyde | 2.099 | 2.770 | -0.671 |
| CH3CH2CH2CH3 | Butane | 7.349 | 8.020 | -0.671 |
| H2CO | Formaldehyde | 2.099 | 2.770 | -0.671 |
| CH3CH2CH2CH3 | Butane | 7.350 | 8.020 | -0.669 |
| C7H16 | heptane | 12.708 | 13.371 | -0.662 |
| C4H10O | Ethoxy ethane | 8.069 | 8.730 | -0.660 |
| C4H10O | Ethoxy ethane | 8.070 | 8.730 | -0.659 |
| CH3COCH3 | Acetone | 5.613 | 6.270 | -0.657 |
| CH3COCH3 | Acetone | 5.613 | 6.270 | -0.656 |
| CH3NH2 | methyl amine | 3.108 | 3.754 | -0.645 |
| CH3NH2 | methyl amine | 3.108 | 3.754 | -0.645 |
| CH3NH2 | methyl amine | 3.108 | 3.754 | -0.645 |
| PH3 | Phosphine | 3.595 | 4.237 | -0.642 |
| PH3 | Phosphine | 3.595 | 4.237 | -0.641 |
| HCOOH | Formic acid | 2.679 | 3.319 | -0.640 |
| BF3 | Borane, trifluoro- | 1.789 | 2.420 | -0.631 |
| CH3CH(CH3)CH3 | Isobutane | 7.381 | 8.009 | -0.628 |
| C4H8O2 | 1,4-Dioxane | 7.812 | 8.430 | -0.618 |
| O2 | Oxygen diatomic | 0.951 | 1.562 | -0.611 |
| O2 | Oxygen diatomic | 0.951 | 1.562 | -0.611 |
| C3H7OC3H7 | di-n-propyl ether | 11.614 | 12.219 | -0.606 |
| CO2 | Carbon dioxide | 1.903 | 2.507 | -0.604 |
| CO2 | Carbon dioxide | 1.903 | 2.507 | -0.604 |
| CO2 | Carbon dioxide | 1.903 | 2.507 | -0.604 |
| C3H7OH | 1-Propanol | 6.067 | 6.670 | -0.603 |
| C2H5SC2H5 | Diethyl sulfide | 9.954 | 10.549 | -0.595 |
| C3H7OH | 1-Propanol | 6.080 | 6.670 | -0.590 |
| CH3CN | Acetonitrile | 3.708 | 4.280 | -0.572 |
| CH3CN | Acetonitrile | 3.708 | 4.280 | -0.572 |
| F2 | Fluorine diatomic | 0.626 | 1.160 | -0.535 |
| CH3F | Methyl fluoride | 2.005 | 2.540 | -0.535 |
| CH3F | Methyl fluoride | 2.005 | 2.540 | -0.535 |
| C10H16 | adamantane | 15.404 | 15.930 | -0.526 |
| C2H6 | Ethane | 3.712 | 4.226 | -0.514 |
| CH3CHOHCH3 | Isopropyl alcohol | 6.171 | 6.670 | -0.499 |
| C24H12 | Coronene | 42.049 | 42.499 | -0.450 |
| C6F6 | hexafluorobenzene | 9.131 | 9.580 | -0.449 |
| CH3NHCH3 | Dimethylamine | 5.000 | 5.447 | -0.448 |
| C2H6 | Ethane | 3.797 | 4.226 | -0.430 |
| C2H6 | Ethane | 3.797 | 4.226 | -0.430 |
| C2H6 | Ethane | 3.797 | 4.226 | -0.430 |
| C2H6 | Ethane | 3.797 | 4.226 | -0.429 |
| HF | Hydrogen fluoride | 0.372 | 0.800 | -0.428 |
| N2 | Nitrogen diatomic | 1.299 | 1.710 | -0.411 |
| N2 | Nitrogen diatomic | 1.299 | 1.710 | -0.411 |
| N2 | Nitrogen diatomic | 1.299 | 1.710 | -0.411 |
| CO | Carbon monoxide | 1.543 | 1.953 | -0.410 |
| CH4 | Methane | 2.038 | 2.448 | -0.410 |
| CH4 | Methane | 2.039 | 2.448 | -0.409 |
| CH4 | Methane | 2.039 | 2.448 | -0.409 |
| CH4 | Methane | 2.039 | 2.448 | -0.409 |
| C3H2N2 | Malononitrile | 5.401 | 5.790 | -0.389 |
| C2H5F | fluoroethane | 3.777 | 4.164 | -0.387 |
| C3H8 | Propane | 5.584 | 5.921 | -0.337 |
| C3H8 | Propane | 5.585 | 5.921 | -0.336 |
| C3H8 | Propane | 5.585 | 5.921 | -0.336 |
| CH3CHO | Acetaldehyde | 3.956 | 4.278 | -0.322 |
| CH3CHO | Acetaldehyde | 3.957 | 4.278 | -0.321 |
| B2H6 | Diborane | 4.805 | 5.115 | -0.310 |
| B2H6 | Diborane | 4.806 | 5.115 | -0.310 |
| C12H10 | biphenyl | 19.354 | 19.640 | -0.286 |
| N(CH3)3 | Trimethylamine | 6.903 | 7.076 | -0.172 |
| GeH4 | Germane | 4.703 | 4.770 | -0.067 |
| GeH4 | Germane | 4.704 | 4.770 | -0.066 |
| C5H8 | Spiropentane | 7.995 | 8.049 | -0.055 |
| C5H12 | Butane, 2-methyl- | 9.092 | 8.770 | 0.322 |
| C10H8 | Azulene | 17.120 | 15.520 | 1.600 |
| CaO | Calcium monoxide | 6.286 | 2.841 | 3.446 |