|
III.G.11. |
Comparison of polarizabilities for MP2/cc-pVDZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.264 | ||
| ClF3 | Chlorine trifluoride | 2.868 | 7.483 | -4.615 |
| N2 | Nitrogen diatomic | -2.792 | 1.710 | -4.502 |
| CH3CHClCH2CH3 | Butane, 2-chloro- | 8.051 | 12.499 | -4.448 |
| ClF3 | Chlorine trifluoride | 3.129 | 7.483 | -4.354 |
| SiH3Cl | chlorosilane | 4.796 | 9.113 | -4.318 |
| SiH3Cl | chlorosilane | 4.799 | 9.113 | -4.315 |
| NaLi | lithium sodium | 35.803 | 39.999 | -4.196 |
| PBr3 | Phosphorus tribromide | 10.197 | 14.380 | -4.183 |
| C16H10 | Pyrene | 25.780 | 29.720 | -3.940 |
| GeCl4 | Germanium Tetrachloride | 9.001 | 12.490 | -3.489 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.407 | 17.886 | -3.479 |
| AsCl3 | Arsenous trichloride | 8.129 | 11.370 | -3.241 |
| PCl3 | Phosphorus trichloride | 7.395 | 10.634 | -3.238 |
| CH2ClCH2CH2CH3 | Butane, 1-chloro- | 8.077 | 11.301 | -3.223 |
| BBr3 | Boron tribromide | 8.322 | 11.351 | -3.029 |
| CCl3CHO | trichloroacetaldehyde | 7.498 | 10.500 | -3.003 |
| SiCl4 | Silane, tetrachloro- | 8.288 | 11.269 | -2.981 |
| Cl2CS | Thiophosgene | 6.604 | 9.573 | -2.968 |
| CH2Br2 | dibromomethane | 5.712 | 8.680 | -2.968 |
| CSe2 | Carbon diselenide | 8.304 | 11.269 | -2.965 |
| CCl4 | Carbon tetrachloride | 7.058 | 10.002 | -2.945 |
| CCl4 | Carbon tetrachloride | 7.058 | 10.002 | -2.945 |
| BCl3 | Borane, trichloro- | 5.784 | 8.700 | -2.916 |
| BCl3 | Borane, trichloro- | 5.784 | 8.700 | -2.916 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 7.395 | 10.120 | -2.725 |
| As4 | Arsenic tetramer | 14.649 | 17.293 | -2.645 |
| CHClCCl2 | Trichloroethylene | 7.147 | 9.751 | -2.604 |
| CFCl3 | Trichloromonofluoromethane | 5.667 | 8.249 | -2.583 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.866 | 8.401 | -2.534 |
| CS2 | Carbon disulfide | 6.219 | 8.749 | -2.530 |
| CS2 | Carbon disulfide | 6.219 | 8.749 | -2.530 |
| CHCl3 | Chloroform | 5.615 | 8.129 | -2.515 |
| CHCl3 | Chloroform | 5.616 | 8.129 | -2.514 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.144 | 15.610 | -2.466 |
| CH3CHBrCH3 | i-propyl bromide | 7.183 | 9.600 | -2.417 |
| CH2Cl2 | Methylene chloride | 4.248 | 6.659 | -2.411 |
| CH2Cl2 | Methylene chloride | 4.250 | 6.659 | -2.409 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 5.644 | 8.030 | -2.386 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 5.818 | 8.150 | -2.332 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.569 | 8.881 | -2.312 |
| HCCCl | Chloroacetylene | 3.762 | 6.070 | -2.308 |
| C10H8 | naphthalene | 15.199 | 17.400 | -2.201 |
| CCl2O | Phosgene | 4.596 | 6.790 | -2.194 |
| CH3CHCl2 | Ethane, 1,1-dichloro- | 6.012 | 8.161 | -2.149 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.860 | 8.000 | -2.141 |
| C10H22 | Decane | 16.960 | 19.100 | -2.140 |
| C9H20 | Nonane | 15.259 | 17.370 | -2.111 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 5.727 | 7.830 | -2.104 |
| CF2Cl2 | difluorodichloromethane | 4.293 | 6.370 | -2.077 |
| CF2Cl2 | difluorodichloromethane | 4.294 | 6.370 | -2.076 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.662 | 13.729 | -2.067 |
| BrCN | Cyanogen bromide | 3.775 | 5.824 | -2.049 |
| C6H15N | triethylamine | 11.342 | 13.380 | -2.038 |
| C2H3Cl | Ethene, chloro- | 4.374 | 6.410 | -2.037 |
| P4 | Phosphorus tetramer | 11.574 | 13.589 | -2.014 |
| Cl2 | Chlorine diatomic | 2.602 | 4.610 | -2.008 |
| Cl2 | Chlorine diatomic | 2.604 | 4.610 | -2.006 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.999 | 8.000 | -2.002 |
| BeH2 | beryllium dihydride | 2.384 | 4.340 | -1.956 |
| H2Se | Hydrogen selenide | 2.814 | 4.770 | -1.956 |
| H2Se | Hydrogen selenide | 2.814 | 4.770 | -1.956 |
| CH3Br | methyl bromide | 3.683 | 5.610 | -1.927 |
| NO2 | Nitrogen dioxide | 0.990 | 2.910 | -1.920 |
| NO2 | Nitrogen dioxide | 0.996 | 2.910 | -1.915 |
| NO2 | Nitrogen dioxide | 0.996 | 2.910 | -1.915 |
| CH3CH2CH2Br | n-propyl bromide | 7.165 | 9.070 | -1.905 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.638 | 6.499 | -1.861 |
| CH3CH2Cl | Ethyl chloride | 4.730 | 6.590 | -1.860 |
| CH3SCH3 | Dimethyl sulfide | 5.714 | 7.550 | -1.836 |
| C2H4S | Thiirane | 5.076 | 6.910 | -1.834 |
| C2H4S | Thiirane | 5.076 | 6.910 | -1.834 |
| CH3SCH3 | Dimethyl sulfide | 5.717 | 7.550 | -1.833 |
| C2H5Br | Ethyl bromide | 5.449 | 7.280 | -1.832 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.672 | 6.499 | -1.828 |
| P | Phosphorus atom | 1.828 | 3.630 | -1.802 |
| C6H12 | hex-1-ene | 9.898 | 11.650 | -1.753 |
| C5H12 | Propane, 2,2-dimethyl- | 8.488 | 10.240 | -1.752 |
| CH3CH2SH | ethanethiol | 5.630 | 7.380 | -1.749 |
| CH3CH2SH | ethanethiol | 5.630 | 7.380 | -1.749 |
| CH2ClCH2OH | 2-Chloroethanol | 5.149 | 6.880 | -1.731 |
| O3 | Ozone | 1.350 | 3.079 | -1.729 |
| O3 | Ozone | 1.350 | 3.079 | -1.729 |
| C2H6O2S | Dimethyl sulfone | 6.674 | 8.401 | -1.726 |
| C2H6O2S | Dimethyl sulfone | 6.674 | 8.401 | -1.726 |
| CH3CH2SH | ethanethiol | 5.671 | 7.380 | -1.709 |
| C6H5F | Fluorobenzene | 8.492 | 10.200 | -1.708 |
| CF3Cl | Methane, chlorotrifluoro- | 2.985 | 4.650 | -1.665 |
| CF3Cl | Methane, chlorotrifluoro- | 2.985 | 4.650 | -1.665 |
| CH3CH2CH2CN | Butanenitrile | 6.783 | 8.400 | -1.617 |
| C5H10 | 2-Pentene, (E)- | 8.227 | 9.839 | -1.612 |
| C4H5N | Pyrrole | 6.350 | 7.940 | -1.590 |
| C4H5N | Pyrrole | 6.350 | 7.940 | -1.590 |
| PF3 | Phosphorus trifluoride | 2.825 | 4.414 | -1.589 |
| SeF6 | Selenium hexafluoride | 3.750 | 5.320 | -1.570 |
| C5H10O | 3-Pentanone | 8.370 | 9.930 | -1.559 |
| C5H10O | 3-Pentanone | 8.370 | 9.930 | -1.559 |
| CHOCHCHCH3 | 2-Butenal | 6.944 | 8.500 | -1.556 |
| CHCCH2CH3 | 1-Butyne | 5.856 | 7.410 | -1.554 |
| C4H4O | Furan | 5.690 | 7.230 | -1.540 |
| C4H4O | Furan | 5.691 | 7.230 | -1.539 |
| C3H4N2 | 1H-Pyrazole | 5.696 | 7.230 | -1.534 |
| CH3CH(NH2)CH3 | 2-Propanamine | 6.259 | 7.769 | -1.510 |
| C4H4S | Thiophene | 7.509 | 9.010 | -1.501 |
| C6H12 | Cyclohexane | 9.503 | 11.000 | -1.497 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.219 | 7.700 | -1.481 |
| CH2CHCHO | Acrolein | 4.900 | 6.379 | -1.479 |
| AsH3 | Arsine | 3.998 | 5.468 | -1.470 |
| C4H10O | Methyl propyl ether | 7.399 | 8.860 | -1.461 |
| H2S | Hydrogen sulfide | 2.174 | 3.631 | -1.457 |
| H2S | Hydrogen sulfide | 2.174 | 3.631 | -1.457 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.513 | 7.969 | -1.457 |
| H2S | Hydrogen sulfide | 2.174 | 3.631 | -1.456 |
| C6H6 | Benzene | 8.513 | 9.959 | -1.447 |
| C3H7OC3H7 | di-n-propyl ether | 10.786 | 12.219 | -1.433 |
| C3H4N2 | 1H-Imidazole | 5.667 | 7.090 | -1.423 |
| C3H4N2 | 1H-Imidazole | 5.667 | 7.090 | -1.423 |
| C5H8O | Cyclopentanone | 7.830 | 9.250 | -1.420 |
| CH3CCCH3 | 2-Butyne | 6.062 | 7.480 | -1.418 |
| C2F6 | hexafluoroethane | 3.256 | 4.668 | -1.412 |
| OCS | Carbonyl sulfide | 3.681 | 5.090 | -1.409 |
| OCS | Carbonyl sulfide | 3.681 | 5.090 | -1.409 |
| CH3Cl | Methyl chloride | 3.007 | 4.416 | -1.409 |
| CH3Cl | Methyl chloride | 3.007 | 4.416 | -1.409 |
| CH3Cl | Methyl chloride | 3.009 | 4.416 | -1.407 |
| CH3CCH | propyne | 4.149 | 5.550 | -1.401 |
| CH3CCH | propyne | 4.149 | 5.550 | -1.401 |
| CH3CH2COOH | Propanoic Acid | 5.580 | 6.960 | -1.380 |
| Cl | Chlorine atom | 0.812 | 2.180 | -1.368 |
| Cl | Chlorine atom | 0.812 | 2.180 | -1.368 |
| CH2CHCHO | Acrolein | 5.013 | 6.379 | -1.366 |
| Si2H6 | disilane | 8.046 | 9.410 | -1.364 |
| Si2H6 | disilane | 8.046 | 9.410 | -1.364 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 6.526 | 7.880 | -1.355 |
| C5H12 | Pentane | 8.526 | 9.879 | -1.353 |
| CHOCH2CH2CH3 | Butanal | 6.829 | 8.180 | -1.351 |
| CF3CHF2 | pentafluoroethane | 3.274 | 4.623 | -1.349 |
| C4H2 | Diacetylene | 5.466 | 6.811 | -1.345 |
| C4H2 | Diacetylene | 5.466 | 6.811 | -1.345 |
| C2H5SC2H5 | Diethyl sulfide | 9.220 | 10.549 | -1.330 |
| C5H10 | Cyclopentane | 7.852 | 9.170 | -1.318 |
| C5H10 | Cyclopentane | 7.852 | 9.170 | -1.318 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.744 | 8.049 | -1.305 |
| C4H10O | 2-Butanol, (.+/-.)- | 7.267 | 8.570 | -1.303 |
| CH2CHCH2CH3 | 1-Butene | 6.531 | 7.830 | -1.299 |
| C4H8O2 | Ethyl acetate | 7.338 | 8.620 | -1.282 |
| C3H7ONO | Propyl nitrite | 7.223 | 8.500 | -1.277 |
| SF6 | Sulfur Hexafluoride | 3.214 | 4.490 | -1.276 |
| SF6 | Sulfur Hexafluoride | 3.214 | 4.490 | -1.276 |
| C2H6O2 | 1,2-Ethanediol | 4.436 | 5.710 | -1.274 |
| CH3CH2NH2 | Ethylamine | 4.597 | 5.870 | -1.273 |
| C4H10O | 1-Butanol | 7.300 | 8.570 | -1.270 |
| C4H10O | Ethoxy ethane | 7.466 | 8.730 | -1.264 |
| C4H10O | Ethoxy ethane | 7.467 | 8.730 | -1.263 |
| HCl | Hydrogen chloride | 1.254 | 2.515 | -1.261 |
| HCl | Hydrogen chloride | 1.254 | 2.515 | -1.261 |
| HCl | Hydrogen chloride | 1.255 | 2.515 | -1.260 |
| C2N2 | Cyanogen | 3.762 | 5.015 | -1.252 |
| C2N2 | Cyanogen | 3.762 | 5.015 | -1.252 |
| CH3SH | Methanethiol | 3.934 | 5.186 | -1.252 |
| CH3SH | Methanethiol | 3.934 | 5.186 | -1.252 |
| CH3SH | Methanethiol | 3.934 | 5.186 | -1.252 |
| CH3CHCHCH3 | 2-Butene, (E)- | 6.633 | 7.880 | -1.248 |
| CH3COOCH3 | methyl acetate | 5.619 | 6.811 | -1.192 |
| C3F6 | hexafluoropropene | 4.650 | 5.838 | -1.189 |
| C3H6O3 | 1,3,5-Trioxane | 5.833 | 7.020 | -1.186 |
| CH2CO | Ketene | 3.221 | 4.400 | -1.179 |
| CH2CO | Ketene | 3.221 | 4.400 | -1.178 |
| N2H4 | Hydrazine | 2.287 | 3.460 | -1.173 |
| N2H4 | Hydrazine | 2.287 | 3.460 | -1.173 |
| HCOOC2H5 | Ethyl formate | 5.716 | 6.880 | -1.164 |
| CH3CH2CHO | Propanal | 5.190 | 6.350 | -1.160 |
| CH3CH2CHO | Propanal | 5.190 | 6.350 | -1.160 |
| CH3COOH | Acetic acid | 3.990 | 5.149 | -1.159 |
| CH2CHCH3 | Propene | 4.832 | 5.990 | -1.158 |
| CH2CHCH3 | Propene | 4.832 | 5.990 | -1.158 |
| C2H2 | Acetylene | 2.331 | 3.487 | -1.156 |
| C2H2 | Acetylene | 2.331 | 3.487 | -1.156 |
| GeF4 | Germanium tetrafluoride | 2.895 | 4.050 | -1.155 |
| GeF4 | Germanium tetrafluoride | 2.895 | 4.050 | -1.155 |
| CH3CH2CH2CH3 | Butane | 6.874 | 8.020 | -1.145 |
| CH3CH2CH2CH3 | Butane | 6.875 | 8.020 | -1.145 |
| CH3CH(CH3)CH3 | Isobutane | 6.867 | 8.009 | -1.143 |
| CH3CH(CH3)CH3 | Isobutane | 6.867 | 8.009 | -1.143 |
| C2H5CN | ethyl cyanide | 5.109 | 6.240 | -1.131 |
| Ar | Argon atom | 0.566 | 1.664 | -1.098 |
| CH3CONH2 | Acetamide | 4.573 | 5.670 | -1.097 |
| CH3OCH3 | Dimethyl ether | 4.066 | 5.160 | -1.094 |
| NF3 | Nitrogen trifluoride | 1.716 | 2.810 | -1.094 |
| NF3 | Nitrogen trifluoride | 1.716 | 2.810 | -1.093 |
| CH3OCH3 | Dimethyl ether | 4.068 | 5.160 | -1.092 |
| C2H4 | Ethylene | 3.096 | 4.188 | -1.091 |
| C2H4 | Ethylene | 3.096 | 4.188 | -1.091 |
| C2H4 | Ethylene | 3.096 | 4.188 | -1.091 |
| CH3NO2 | Methane, nitro- | 3.711 | 4.800 | -1.089 |
| CH3NO2 | Methane, nitro- | 3.711 | 4.800 | -1.089 |
| CH3CH2OH | Ethanol | 4.038 | 5.112 | -1.074 |
| CH3CH2OH | Ethanol | 4.038 | 5.112 | -1.074 |
| CH3COCH3 | Acetone | 5.197 | 6.270 | -1.073 |
| CH3COCH3 | Acetone | 5.198 | 6.270 | -1.072 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.341 | 4.400 | -1.058 |
| SO2 | Sulfur dioxide | 2.826 | 3.882 | -1.057 |
| SO2 | Sulfur dioxide | 2.826 | 3.882 | -1.057 |
| CHONH2 | formamide | 3.027 | 4.080 | -1.052 |
| CHONH2 | formamide | 3.035 | 4.080 | -1.044 |
| CH2CCH2 | allene | 4.648 | 5.690 | -1.042 |
| CH2CCH2 | allene | 4.648 | 5.690 | -1.042 |
| CH3OCHO | methyl formate | 4.012 | 5.050 | -1.038 |
| C3H6 | Cyclopropane | 4.607 | 5.640 | -1.033 |
| C3H6 | Cyclopropane | 4.607 | 5.640 | -1.033 |
| C3H7OH | 1-Propanol | 5.647 | 6.670 | -1.023 |
| CF4 | Carbon tetrafluoride | 1.806 | 2.824 | -1.018 |
| CH3CHOHCH3 | Isopropyl alcohol | 5.656 | 6.670 | -1.014 |
| F2SO | Thionyl Fluoride | 2.922 | 3.927 | -1.005 |
| CHF3 | Methane, trifluoro- | 1.831 | 2.801 | -0.970 |
| C2H4O | Ethylene oxide | 3.461 | 4.431 | -0.970 |
| CHF3 | Methane, trifluoro- | 1.832 | 2.801 | -0.969 |
| C2H4O | Ethylene oxide | 3.462 | 4.431 | -0.969 |
| SiH4 | Silane | 3.834 | 4.777 | -0.944 |
| SiH4 | Silane | 3.834 | 4.777 | -0.944 |
| SiH4 | Silane | 3.834 | 4.777 | -0.944 |
| CH2F2 | Methane, difluoro- | 1.856 | 2.761 | -0.904 |
| CH2F2 | Methane, difluoro- | 1.857 | 2.761 | -0.903 |
| SO3 | Sulfur trioxide | 3.397 | 4.297 | -0.900 |
| SO3 | Sulfur trioxide | 3.397 | 4.297 | -0.900 |
| HCOOH | Formic acid | 2.430 | 3.319 | -0.889 |
| HCOOH | Formic acid | 2.430 | 3.319 | -0.889 |
| HCOOH | Formic acid | 2.430 | 3.319 | -0.889 |
| PF5 | Phosphorus pentafluoride | 2.782 | 3.650 | -0.868 |
| PH3 | Phosphine | 3.372 | 4.237 | -0.864 |
| PH3 | Phosphine | 3.372 | 4.237 | -0.864 |
| PH3 | Phosphine | 3.372 | 4.237 | -0.864 |
| N2O | Nitrous oxide | 2.139 | 2.998 | -0.859 |
| N2O | Nitrous oxide | 2.139 | 2.998 | -0.859 |
| N2O | Nitrous oxide | 2.139 | 2.998 | -0.858 |
| HCOOH | Formic acid | 2.464 | 3.319 | -0.856 |
| O2 | Oxygen diatomic | 0.708 | 1.562 | -0.854 |
| O2 | Oxygen diatomic | 0.708 | 1.562 | -0.854 |
| O2 | Oxygen diatomic | 0.708 | 1.562 | -0.854 |
| NO | Nitric oxide | 0.853 | 1.698 | -0.845 |
| NO | Nitric oxide | 0.853 | 1.698 | -0.845 |
| NO | Nitric oxide | 0.853 | 1.698 | -0.845 |
| O2 | Oxygen diatomic | 0.718 | 1.562 | -0.844 |
| SiF4 | Silicon tetrafluoride | 2.483 | 3.319 | -0.836 |
| CH3OH | Methyl alcohol | 2.378 | 3.210 | -0.831 |
| CH3OH | Methyl alcohol | 2.379 | 3.210 | -0.831 |
| CH3NHCH3 | Dimethylamine | 4.617 | 5.447 | -0.830 |
| CH3NH2 | methyl amine | 2.924 | 3.754 | -0.830 |
| CH3NH2 | methyl amine | 2.924 | 3.754 | -0.830 |
| CH3NH2 | methyl amine | 2.924 | 3.754 | -0.830 |
| H2CO | Formaldehyde | 1.957 | 2.770 | -0.813 |
| CH3CN | Acetonitrile | 3.467 | 4.280 | -0.813 |
| CH3CN | Acetonitrile | 3.467 | 4.280 | -0.813 |
| H2CO | Formaldehyde | 1.957 | 2.770 | -0.812 |
| H2CO | Formaldehyde | 1.957 | 2.770 | -0.812 |
| H2CO | Formaldehyde | 1.959 | 2.770 | -0.811 |
| NH3 | Ammonia | 1.294 | 2.103 | -0.809 |
| NH3 | Ammonia | 1.294 | 2.103 | -0.809 |
| NH3 | Ammonia | 1.295 | 2.103 | -0.808 |
| HCN | Hydrogen cyanide | 1.804 | 2.593 | -0.789 |
| HCN | Hydrogen cyanide | 1.804 | 2.593 | -0.789 |
| HCN | Hydrogen cyanide | 1.805 | 2.593 | -0.789 |
| C3H2N2 | Malononitrile | 5.029 | 5.790 | -0.761 |
| BF3 | Borane, trifluoro- | 1.660 | 2.420 | -0.759 |
| N(CH3)3 | Trimethylamine | 6.326 | 7.076 | -0.750 |
| C | Carbon atom | 1.025 | 1.760 | -0.735 |
| C | Carbon atom | 1.025 | 1.760 | -0.735 |
| H2O | Water | 0.773 | 1.501 | -0.728 |
| H2O | Water | 0.774 | 1.501 | -0.727 |
| C3H8 | Propane | 5.233 | 5.921 | -0.688 |
| C3H8 | Propane | 5.234 | 5.921 | -0.688 |
| C3H8 | Propane | 5.234 | 5.921 | -0.688 |
| CH3CHO | Acetaldehyde | 3.629 | 4.278 | -0.649 |
| CH3CHO | Acetaldehyde | 3.630 | 4.278 | -0.648 |
| CH3F | Methyl fluoride | 1.902 | 2.540 | -0.638 |
| CH3F | Methyl fluoride | 1.902 | 2.540 | -0.638 |
| N | Nitrogen atom | 0.463 | 1.100 | -0.637 |
| CH3F | Methyl fluoride | 1.903 | 2.540 | -0.637 |
| C2H6 | Ethane | 3.595 | 4.226 | -0.631 |
| C2H6 | Ethane | 3.596 | 4.226 | -0.631 |
| C2H6 | Ethane | 3.596 | 4.226 | -0.631 |
| CO | Carbon monoxide | 1.333 | 1.953 | -0.621 |
| B2H6 | Diborane | 4.517 | 5.115 | -0.599 |
| B2H6 | Diborane | 4.517 | 5.115 | -0.599 |
| F2 | Fluorine diatomic | 0.565 | 1.160 | -0.595 |
| F2 | Fluorine diatomic | 0.565 | 1.160 | -0.595 |
| CO2 | Carbon dioxide | 1.915 | 2.507 | -0.592 |
| CO2 | Carbon dioxide | 1.915 | 2.507 | -0.592 |
| CO2 | Carbon dioxide | 1.915 | 2.507 | -0.592 |
| H | Hydrogen atom | 0.093 | 0.667 | -0.574 |
| H | Hydrogen atom | 0.093 | 0.667 | -0.574 |
| GeH4 | Germane | 4.216 | 4.770 | -0.554 |
| GeH4 | Germane | 4.216 | 4.770 | -0.554 |
| O | Oxygen atom | 0.269 | 0.802 | -0.533 |
| N | Nitrogen atom | 0.575 | 1.100 | -0.525 |
| N2 | Nitrogen diatomic | 1.208 | 1.710 | -0.502 |
| N2 | Nitrogen diatomic | 1.208 | 1.710 | -0.502 |
| N2 | Nitrogen diatomic | 1.208 | 1.710 | -0.502 |
| N2 | Nitrogen diatomic | 1.208 | 1.710 | -0.502 |
| CH4 | Methane | 1.952 | 2.448 | -0.496 |
| CH4 | Methane | 1.952 | 2.448 | -0.496 |
| CH4 | Methane | 1.952 | 2.448 | -0.496 |
| CO | Carbon monoxide | 1.465 | 1.953 | -0.488 |
| CO | Carbon monoxide | 1.465 | 1.953 | -0.488 |
| C5H8 | Spiropentane | 7.589 | 8.049 | -0.461 |
| HF | Hydrogen fluoride | 0.364 | 0.800 | -0.436 |
| HF | Hydrogen fluoride | 0.364 | 0.800 | -0.436 |
| HF | Hydrogen fluoride | 0.364 | 0.800 | -0.436 |
| F | Fluorine atom | 0.135 | 0.557 | -0.422 |
| F | Fluorine atom | 0.135 | 0.557 | -0.422 |
| H2 | Hydrogen diatomic | 0.437 | 0.787 | -0.351 |
| H2 | Hydrogen diatomic | 0.437 | 0.787 | -0.351 |
| Ne | Neon atom | 0.071 | 0.381 | -0.310 |
| Ne | Neon atom | 0.071 | 0.381 | -0.310 |
| C5H12 | Butane, 2-methyl- | 8.468 | 8.770 | -0.302 |
| He | Helium atom | 0.045 | 0.208 | -0.163 |
| H2+ | Hydrogen cation | 0.362 | 0.469 | -0.107 |
| Be | Beryllium atom | 6.031 | 5.600 | 0.431 |
| C10H8 | Azulene | 16.928 | 15.520 | 1.408 |
| Li | Lithium atom | 32.516 | 24.330 | 8.186 |
| CaO | Calcium monoxide | 11.940 | 2.841 | 9.100 |