|
III.G.11. |
Comparison of polarizabilities for MP2=FULL/6-31G*
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 6.888 | ||
| CaO | Calcium monoxide | -18.665 | 2.841 | -21.505 |
| NaLi | lithium sodium | 33.959 | 39.999 | -6.040 |
| NaLi | lithium sodium | 34.049 | 39.999 | -5.951 |
| C16H10 | Pyrene | 24.160 | 29.720 | -5.560 |
| SiH3Cl | chlorosilane | 4.278 | 9.113 | -4.836 |
| N2 | Nitrogen diatomic | -3.061 | 1.710 | -4.772 |
| ClF3 | Chlorine trifluoride | 2.993 | 7.483 | -4.490 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 13.530 | 17.886 | -4.356 |
| C24H12 | Coronene | 38.275 | 42.499 | -4.224 |
| ClF3 | Chlorine trifluoride | 3.381 | 7.483 | -4.102 |
| PBr3 | Phosphorus tribromide | 10.688 | 14.380 | -3.692 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.062 | 15.610 | -3.548 |
| C10H22 | Decane | 15.664 | 19.100 | -3.436 |
| C9H20 | Nonane | 14.092 | 17.370 | -3.278 |
| C10H8 | naphthalene | 14.164 | 17.400 | -3.236 |
| GeCl4 | Germanium Tetrachloride | 9.295 | 12.490 | -3.195 |
| CCl3CHO | trichloroacetaldehyde | 7.430 | 10.500 | -3.070 |
| AsCl3 | Arsenous trichloride | 8.358 | 11.370 | -3.012 |
| CCl4 | Carbon tetrachloride | 7.010 | 10.002 | -2.992 |
| C6H15N | triethylamine | 10.432 | 13.380 | -2.947 |
| BCl3 | Borane, trichloro- | 5.794 | 8.700 | -2.906 |
| Cl2CS | Thiophosgene | 6.680 | 9.573 | -2.893 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.127 | 13.729 | -2.602 |
| CSe2 | Carbon diselenide | 8.684 | 11.269 | -2.585 |
| CH3CHBrCH3 | i-propyl bromide | 7.026 | 9.600 | -2.574 |
| CHCl3 | Chloroform | 5.570 | 8.129 | -2.559 |
| BBr3 | Boron tribromide | 8.808 | 11.351 | -2.543 |
| CH2Br2 | dibromomethane | 6.141 | 8.680 | -2.539 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.876 | 8.401 | -2.524 |
| C6H12 | hex-1-ene | 9.127 | 11.650 | -2.523 |
| HCCCl | Chloroacetylene | 3.550 | 6.070 | -2.519 |
| As4 | Arsenic tetramer | 14.781 | 17.293 | -2.512 |
| CH2Cl2 | Methylene chloride | 4.185 | 6.659 | -2.475 |
| Si2H6 | disilane | 7.038 | 9.410 | -2.372 |
| C10H16 | adamantane | 13.586 | 15.930 | -2.344 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.685 | 8.000 | -2.316 |
| CS2 | Carbon disulfide | 6.502 | 8.749 | -2.246 |
| C6H5F | Fluorobenzene | 7.970 | 10.200 | -2.230 |
| BeH2 | beryllium dihydride | 2.130 | 4.340 | -2.211 |
| C3H7OC3H7 | di-n-propyl ether | 10.020 | 12.219 | -2.200 |
| CH3SCH3 | Dimethyl sulfide | 5.446 | 7.550 | -2.104 |
| C2H6O2S | Dimethyl sulfone | 6.306 | 8.401 | -2.095 |
| C5H10O | 3-Pentanone | 7.848 | 9.930 | -2.082 |
| C6H6 | Benzene | 7.888 | 9.959 | -2.071 |
| C4H5N | Pyrrole | 5.877 | 7.940 | -2.062 |
| CHCCH2CH3 | 1-Butyne | 5.373 | 7.410 | -2.037 |
| CH3CH2CH2Br | n-propyl bromide | 7.048 | 9.070 | -2.022 |
| CH3CH2CH2CN | Butanenitrile | 6.384 | 8.400 | -2.016 |
| CH3CH2SH | ethanethiol | 5.366 | 7.380 | -2.014 |
| CH3CH2SH | ethanethiol | 5.393 | 7.380 | -1.986 |
| C2H4S | Thiirane | 4.935 | 6.910 | -1.975 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.526 | 6.499 | -1.973 |
| C4H10O | Methyl propyl ether | 6.889 | 8.860 | -1.971 |
| Cl2 | Chlorine diatomic | 2.643 | 4.610 | -1.967 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.546 | 6.499 | -1.953 |
| CF2Cl2 | difluorodichloromethane | 4.446 | 6.370 | -1.925 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.776 | 7.700 | -1.924 |
| CH2ClCH2OH | 2-Chloroethanol | 4.967 | 6.880 | -1.913 |
| C4H4O | Furan | 5.319 | 7.230 | -1.911 |
| C5H10 | Cyclopentane | 7.266 | 9.170 | -1.903 |
| C4H2 | Diacetylene | 4.912 | 6.811 | -1.898 |
| C4H2 | Diacetylene | 4.912 | 6.811 | -1.898 |
| C5H8O | Cyclopentanone | 7.367 | 9.250 | -1.883 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.097 | 7.969 | -1.873 |
| P | Phosphorus atom | 1.767 | 3.630 | -1.863 |
| C2H5Br | Ethyl bromide | 5.459 | 7.280 | -1.821 |
| BrCN | Cyanogen bromide | 4.004 | 5.824 | -1.820 |
| CH2CHCH2CH3 | 1-Butene | 6.010 | 7.830 | -1.820 |
| Br2 | Bromine diatomic | 4.646 | 6.431 | -1.785 |
| C4H10O | Ethoxy ethane | 6.949 | 8.730 | -1.781 |
| CH2CHCHO | Acrolein | 4.611 | 6.379 | -1.768 |
| CH3Br | methyl bromide | 3.848 | 5.610 | -1.762 |
| C4H10O | 1-Butanol | 6.810 | 8.570 | -1.760 |
| CH3CCH | propyne | 3.792 | 5.550 | -1.758 |
| C3H4N2 | 1H-Imidazole | 5.339 | 7.090 | -1.751 |
| H2Se | Hydrogen selenide | 3.030 | 4.770 | -1.740 |
| H2Se | Hydrogen selenide | 3.030 | 4.770 | -1.740 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.343 | 8.049 | -1.706 |
| CH3CH(CH3)CH3 | Isobutane | 6.305 | 8.009 | -1.704 |
| CH3CH2CH2CH3 | Butane | 6.337 | 8.020 | -1.682 |
| Li | Lithium atom | 22.662 | 24.330 | -1.668 |
| Li | Lithium atom | 22.662 | 24.330 | -1.668 |
| NO2 | Nitrogen dioxide | 1.249 | 2.910 | -1.661 |
| NO2 | Nitrogen dioxide | 1.251 | 2.910 | -1.659 |
| NO2 | Nitrogen dioxide | 1.255 | 2.910 | -1.655 |
| C4H8O2 | Ethyl acetate | 6.967 | 8.620 | -1.653 |
| CH2CHCHO | Acrolein | 4.734 | 6.379 | -1.646 |
| CH3CH2COOH | Propanoic Acid | 5.326 | 6.960 | -1.634 |
| SiH4 | Silane | 3.195 | 4.777 | -1.583 |
| SiH4 | Silane | 3.195 | 4.777 | -1.583 |
| O3 | Ozone | 1.503 | 3.079 | -1.576 |
| C3H7ONO | Propyl nitrite | 6.943 | 8.500 | -1.557 |
| CH2CHCH3 | Propene | 4.446 | 5.990 | -1.543 |
| AsH3 | Arsine | 3.925 | 5.468 | -1.543 |
| CH3Cl | Methyl chloride | 2.903 | 4.416 | -1.513 |
| CH3Cl | Methyl chloride | 2.904 | 4.416 | -1.512 |
| H2S | Hydrogen sulfide | 2.125 | 3.631 | -1.506 |
| H2S | Hydrogen sulfide | 2.125 | 3.631 | -1.506 |
| CF3Cl | Methane, chlorotrifluoro- | 3.171 | 4.650 | -1.479 |
| CH3CH2CHO | Propanal | 4.886 | 6.350 | -1.464 |
| C2H2 | Acetylene | 2.066 | 3.487 | -1.421 |
| HCOOC2H5 | Ethyl formate | 5.468 | 6.880 | -1.413 |
| C2H5CN | ethyl cyanide | 4.831 | 6.240 | -1.409 |
| CH3SH | Methanethiol | 3.796 | 5.186 | -1.390 |
| CH3SH | Methanethiol | 3.796 | 5.186 | -1.390 |
| C3H7OH | 1-Propanol | 5.280 | 6.670 | -1.390 |
| CH2CCH2 | allene | 4.302 | 5.690 | -1.388 |
| CH3COCH3 | Acetone | 4.885 | 6.270 | -1.384 |
| C3H6O3 | 1,3,5-Trioxane | 5.641 | 7.020 | -1.379 |
| Cl | Chlorine atom | 0.817 | 2.180 | -1.363 |
| Cl | Chlorine atom | 0.817 | 2.180 | -1.363 |
| C2H4 | Ethylene | 2.825 | 4.188 | -1.362 |
| C2H4 | Ethylene | 2.825 | 4.188 | -1.362 |
| C3H6 | Cyclopropane | 4.283 | 5.640 | -1.357 |
| SeF6 | Selenium hexafluoride | 3.966 | 5.320 | -1.354 |
| CH3OCH3 | Dimethyl ether | 3.811 | 5.160 | -1.349 |
| CH2CO | Ketene | 3.071 | 4.400 | -1.328 |
| C2N2 | Cyanogen | 3.690 | 5.015 | -1.325 |
| CH3CH2OH | Ethanol | 3.794 | 5.112 | -1.318 |
| N2H4 | Hydrazine | 2.177 | 3.460 | -1.283 |
| HCl | Hydrogen chloride | 1.234 | 2.515 | -1.280 |
| HCl | Hydrogen chloride | 1.235 | 2.515 | -1.280 |
| PH3 | Phosphine | 2.976 | 4.237 | -1.261 |
| PH3 | Phosphine | 2.977 | 4.237 | -1.260 |
| OCS | Carbonyl sulfide | 3.839 | 5.090 | -1.251 |
| CF3CHF2 | pentafluoroethane | 3.449 | 4.623 | -1.174 |
| C2F6 | hexafluoroethane | 3.496 | 4.668 | -1.172 |
| CHONH2 | formamide | 2.920 | 4.080 | -1.159 |
| CHONH2 | formamide | 2.924 | 4.080 | -1.156 |
| CHONH2 | formamide | 2.925 | 4.080 | -1.154 |
| C2H4O | Ethylene oxide | 3.316 | 4.431 | -1.114 |
| C3H8 | Propane | 4.821 | 5.921 | -1.100 |
| C3H8 | Propane | 4.821 | 5.921 | -1.100 |
| CH3NO2 | Methane, nitro- | 3.702 | 4.800 | -1.098 |
| CH3NO2 | Methane, nitro- | 3.702 | 4.800 | -1.097 |
| B2H6 | Diborane | 4.035 | 5.115 | -1.081 |
| B2H6 | Diborane | 4.035 | 5.115 | -1.081 |
| Ar | Argon atom | 0.591 | 1.664 | -1.073 |
| SF6 | Sulfur Hexafluoride | 3.467 | 4.490 | -1.023 |
| SF6 | Sulfur Hexafluoride | 3.467 | 4.490 | -1.023 |
| CH3NH2 | methyl amine | 2.740 | 3.754 | -1.014 |
| CH3NH2 | methyl amine | 2.740 | 3.754 | -1.014 |
| C3F6 | hexafluoropropene | 4.835 | 5.838 | -1.004 |
| GeF4 | Germanium tetrafluoride | 3.061 | 4.050 | -0.988 |
| GeF4 | Germanium tetrafluoride | 3.061 | 4.050 | -0.988 |
| CH3CN | Acetonitrile | 3.299 | 4.280 | -0.981 |
| CH3OH | Methyl alcohol | 2.264 | 3.210 | -0.946 |
| HCOOH | Formic acid | 2.401 | 3.319 | -0.918 |
| HCOOH | Formic acid | 2.401 | 3.319 | -0.918 |
| NH3 | Ammonia | 1.187 | 2.103 | -0.915 |
| NH3 | Ammonia | 1.188 | 2.103 | -0.915 |
| SO2 | Sulfur dioxide | 2.970 | 3.882 | -0.912 |
| C2H6 | Ethane | 3.318 | 4.226 | -0.908 |
| C2H6 | Ethane | 3.318 | 4.226 | -0.908 |
| HCN | Hydrogen cyanide | 1.699 | 2.593 | -0.894 |
| HCN | Hydrogen cyanide | 1.699 | 2.593 | -0.894 |
| F2SO | Thionyl Fluoride | 3.048 | 3.927 | -0.879 |
| HCOOH | Formic acid | 2.443 | 3.319 | -0.876 |
| H2CO | Formaldehyde | 1.894 | 2.770 | -0.876 |
| H2CO | Formaldehyde | 1.894 | 2.770 | -0.875 |
| H2CO | Formaldehyde | 1.895 | 2.770 | -0.874 |
| NF3 | Nitrogen trifluoride | 1.942 | 2.810 | -0.868 |
| CH2F2 | Methane, difluoro- | 1.903 | 2.761 | -0.858 |
| CHF3 | Methane, trifluoro- | 1.951 | 2.801 | -0.850 |
| CH3CHO | Acetaldehyde | 3.428 | 4.278 | -0.850 |
| CH3CHO | Acetaldehyde | 3.428 | 4.278 | -0.850 |
| NO | Nitric oxide | 0.869 | 1.698 | -0.829 |
| NO | Nitric oxide | 0.869 | 1.698 | -0.829 |
| C | Carbon atom | 0.954 | 1.760 | -0.806 |
| C | Carbon atom | 0.954 | 1.760 | -0.806 |
| SO3 | Sulfur trioxide | 3.492 | 4.297 | -0.806 |
| N2O | Nitrous oxide | 2.229 | 2.998 | -0.769 |
| N2O | Nitrous oxide | 2.230 | 2.998 | -0.768 |
| O2 | Oxygen diatomic | 0.795 | 1.562 | -0.767 |
| O2 | Oxygen diatomic | 0.795 | 1.562 | -0.767 |
| PF5 | Phosphorus pentafluoride | 2.887 | 3.650 | -0.762 |
| H2O | Water | 0.747 | 1.501 | -0.754 |
| H2O | Water | 0.747 | 1.501 | -0.754 |
| O2 | Oxygen diatomic | 0.835 | 1.562 | -0.726 |
| CH3F | Methyl fluoride | 1.857 | 2.540 | -0.683 |
| CH3F | Methyl fluoride | 1.857 | 2.540 | -0.683 |
| CH4 | Methane | 1.799 | 2.448 | -0.649 |
| CH4 | Methane | 1.799 | 2.448 | -0.649 |
| GeH4 | Germane | 4.129 | 4.770 | -0.641 |
| GeH4 | Germane | 4.129 | 4.770 | -0.641 |
| CO | Carbon monoxide | 1.313 | 1.953 | -0.640 |
| N | Nitrogen atom | 0.490 | 1.100 | -0.610 |
| FCN | Cyanogen fluoride | 1.944 | 2.550 | -0.606 |
| Be | Beryllium atom | 5.027 | 5.600 | -0.573 |
| Be | Beryllium atom | 5.027 | 5.600 | -0.573 |
| CO2 | Carbon dioxide | 1.962 | 2.507 | -0.545 |
| CO2 | Carbon dioxide | 1.962 | 2.507 | -0.545 |
| CO | Carbon monoxide | 1.438 | 1.953 | -0.515 |
| N | Nitrogen atom | 0.605 | 1.100 | -0.495 |
| N2 | Nitrogen diatomic | 1.252 | 1.710 | -0.458 |
| N2 | Nitrogen diatomic | 1.252 | 1.710 | -0.458 |
| N2 | Nitrogen diatomic | 1.252 | 1.710 | -0.458 |
| O | Oxygen atom | 0.353 | 0.802 | -0.449 |
| F2 | Fluorine diatomic | 0.738 | 1.160 | -0.422 |
| HF | Hydrogen fluoride | 0.413 | 0.800 | -0.387 |
| HF | Hydrogen fluoride | 0.413 | 0.800 | -0.387 |
| F | Fluorine atom | 0.248 | 0.557 | -0.309 |
| F | Fluorine atom | 0.248 | 0.557 | -0.309 |
| Ne | Neon atom | 0.183 | 0.381 | -0.198 |
| Ne | Neon atom | 0.183 | 0.381 | -0.198 |
| C10H8 | Azulene | 15.853 | 15.520 | 0.333 |
| Na | Sodium atom | 27.191 | 24.110 | 3.082 |