|
III.G.11. |
Comparison of polarizabilities for HSEh1PBE/STO-3G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 3.913 | ||
| K | Potassium atom | 4.992 | 43.400 | -38.408 |
| NaLi | lithium sodium | 9.280 | 39.999 | -30.719 |
| C60 | Buckminsterfullerene | 51.297 | 79.000 | -27.703 |
| C24H12 | Coronene | 28.195 | 42.499 | -14.305 |
| C16H10 | Pyrene | 17.406 | 29.720 | -12.314 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 6.233 | 17.886 | -11.653 |
| C10H22 | Decane | 8.259 | 19.100 | -10.840 |
| C9H20 | Nonane | 7.414 | 17.370 | -9.956 |
| As4 | Arsenic tetramer | 7.696 | 17.293 | -9.597 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 6.420 | 15.610 | -9.190 |
| PBr3 | Phosphorus tribromide | 5.220 | 14.380 | -9.160 |
| GeCl4 | Germanium Tetrachloride | 4.507 | 12.490 | -7.984 |
| C10H8 | naphthalene | 9.526 | 17.400 | -7.874 |
| C6H15N | triethylamine | 5.600 | 13.380 | -7.780 |
| BBr3 | Boron tribromide | 3.717 | 11.351 | -7.634 |
| CSe2 | Carbon diselenide | 3.917 | 11.269 | -7.352 |
| SiH3Cl | chlorosilane | 2.008 | 9.113 | -7.106 |
| C6H4Cl2 | 1,3-dichlorobenzene | 6.854 | 13.729 | -6.875 |
| C3H7OC3H7 | di-n-propyl ether | 5.368 | 12.219 | -6.851 |
| AsCl3 | Arsenous trichloride | 4.579 | 11.370 | -6.791 |
| C3H7OC3H7 | di-n-propyl ether | 5.449 | 12.219 | -6.770 |
| C6H12 | hex-1-ene | 5.008 | 11.650 | -6.642 |
| CH3CHBrCH3 | i-propyl bromide | 3.210 | 9.600 | -6.390 |
| CCl3CHO | trichloroacetaldehyde | 4.112 | 10.500 | -6.388 |
| C6H5CHO | benzaldehyde | 6.516 | 12.800 | -6.284 |
| CH2Br2 | dibromomethane | 2.436 | 8.680 | -6.244 |
| CCl4 | Carbon tetrachloride | 3.773 | 10.002 | -6.229 |
| Si2H6 | disilane | 3.248 | 9.410 | -6.162 |
| Cl2CS | Thiophosgene | 3.413 | 9.573 | -6.159 |
| CS2 | Carbon disulfide | 2.792 | 8.749 | -5.957 |
| BCl3 | Borane, trichloro- | 2.746 | 8.700 | -5.954 |
| CH3CH2CH2Br | n-propyl bromide | 3.213 | 9.070 | -5.857 |
| C5H10O | 3-Pentanone | 4.281 | 9.930 | -5.649 |
| CH2CHCH2CH2CH3 | 1-pentene | 4.092 | 9.650 | -5.558 |
| ClF3 | Chlorine trifluoride | 2.014 | 7.483 | -5.469 |
| CH2CHCHCH2 | 1,3-Butadiene | 3.474 | 8.881 | -5.406 |
| CHCl3 | Chloroform | 2.854 | 8.129 | -5.276 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 2.769 | 8.000 | -5.232 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 3.244 | 8.401 | -5.157 |
| C5H8O | Cyclopentanone | 4.121 | 9.250 | -5.129 |
| C4H10O | Methyl propyl ether | 3.738 | 8.860 | -5.122 |
| C6H6 | Benzene | 4.922 | 9.959 | -5.038 |
| C4H10O | Ethoxy ethane | 3.757 | 8.730 | -4.972 |
| C2H5Br | Ethyl bromide | 2.353 | 7.280 | -4.927 |
| CH3SCH3 | Dimethyl sulfide | 2.634 | 7.550 | -4.916 |
| CH3CH2CH2CN | Butanenitrile | 3.506 | 8.400 | -4.894 |
| C4H10O | 1-Butanol | 3.681 | 8.570 | -4.888 |
| Br2 | Bromine diatomic | 1.610 | 6.431 | -4.822 |
| ClF3 | Chlorine trifluoride | 2.669 | 7.483 | -4.815 |
| CH3CH2SH | ethanethiol | 2.572 | 7.380 | -4.807 |
| CH3CH2CH2CH3 | Butane | 3.226 | 8.020 | -4.794 |
| CH3CH2SH | ethanethiol | 2.587 | 7.380 | -4.792 |
| CH2Cl2 | Methylene chloride | 2.021 | 6.659 | -4.638 |
| NH2CH2CH2CH3 | 1-Propanamine | 3.080 | 7.700 | -4.620 |
| C10H8 | Azulene | 10.905 | 15.520 | -4.615 |
| C4H8O2 | Ethyl acetate | 4.026 | 8.620 | -4.594 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 3.485 | 8.049 | -4.564 |
| C3H7ONO | Propyl nitrite | 3.965 | 8.500 | -4.535 |
| CH2CHCH2CH3 | 1-Butene | 3.303 | 7.830 | -4.527 |
| C2H4S | Thiirane | 2.399 | 6.910 | -4.511 |
| CHCCH2CH3 | 1-Butyne | 2.938 | 7.410 | -4.472 |
| C4H5N | Pyrrole | 3.551 | 7.940 | -4.389 |
| HCCCl | Chloroacetylene | 1.751 | 6.070 | -4.318 |
| CH2ClCH2OH | 2-Chloroethanol | 2.637 | 6.880 | -4.243 |
| CH3SOCH3 | Dimethyl sulfoxide | 3.735 | 7.969 | -4.235 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 2.335 | 6.499 | -4.164 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 2.351 | 6.499 | -4.149 |
| CH3Br | methyl bromide | 1.480 | 5.610 | -4.130 |
| BrCN | Cyanogen bromide | 1.768 | 5.824 | -4.055 |
| C4H4O | Furan | 3.217 | 7.230 | -4.013 |
| CH3CH2COOH | Propanoic Acid | 3.048 | 6.960 | -3.913 |
| AsH3 | Arsine | 1.578 | 5.468 | -3.890 |
| CF2Cl2 | difluorodichloromethane | 2.498 | 6.370 | -3.873 |
| C3H7OH | 1-Propanol | 2.834 | 6.670 | -3.836 |
| C3H4N2 | 1H-Imidazole | 3.261 | 7.090 | -3.828 |
| C4H2 | Diacetylene | 3.035 | 6.811 | -3.776 |
| CH3CH2CHO | Propanal | 2.602 | 6.350 | -3.748 |
| HCOOC2H5 | Ethyl formate | 3.134 | 6.880 | -3.746 |
| H2Se | Hydrogen selenide | 1.097 | 4.770 | -3.673 |
| C2H6O2S | Dimethyl sulfone | 4.735 | 8.401 | -3.665 |
| CH2CHCHO | Acrolein | 2.737 | 6.379 | -3.643 |
| CH3COCH3 | Acetone | 2.631 | 6.270 | -3.639 |
| CF3Br | Bromotrifluoromethane | 2.028 | 5.650 | -3.622 |
| C2H5CN | ethyl cyanide | 2.651 | 6.240 | -3.589 |
| CH2CHCH3 | Propene | 2.450 | 5.990 | -3.540 |
| CH2CHCH3 | Propene | 2.452 | 5.990 | -3.537 |
| C3H6O3 | 1,3,5-Trioxane | 3.489 | 7.020 | -3.531 |
| CH2CHCHO | Acrolein | 2.851 | 6.379 | -3.528 |
| C3H8 | Propane | 2.407 | 5.921 | -3.514 |
| C3H8 | Propane | 2.409 | 5.921 | -3.513 |
| CH3CCH | propyne | 2.080 | 5.550 | -3.470 |
| CH3SH | Methanethiol | 1.738 | 5.186 | -3.448 |
| CH3SH | Methanethiol | 1.739 | 5.186 | -3.448 |
| C3H6 | Cyclopropane | 2.226 | 5.640 | -3.414 |
| C3H6 | Cyclopropane | 2.228 | 5.640 | -3.412 |
| Cl2 | Chlorine diatomic | 1.207 | 4.610 | -3.403 |
| GeH4 | Germane | 1.399 | 4.770 | -3.371 |
| GeH4 | Germane | 1.400 | 4.770 | -3.370 |
| OCS | Carbonyl sulfide | 1.739 | 5.090 | -3.351 |
| SiH4 | Silane | 1.462 | 4.777 | -3.316 |
| SiH4 | Silane | 1.463 | 4.777 | -3.315 |
| CH3OCH3 | Dimethyl ether | 2.057 | 5.160 | -3.103 |
| CH3Cl | Methyl chloride | 1.325 | 4.416 | -3.090 |
| CH3Cl | Methyl chloride | 1.327 | 4.416 | -3.089 |
| CH2CCH2 | allene | 2.606 | 5.690 | -3.084 |
| HBr | hydrogen bromide | 0.532 | 3.616 | -3.084 |
| CH3CH2OH | Ethanol | 2.034 | 5.112 | -3.078 |
| B2H6 | Diborane | 2.057 | 5.115 | -3.058 |
| B2H6 | Diborane | 2.058 | 5.115 | -3.058 |
| N2O4 | Dinitrogen tetroxide | 3.442 | 6.495 | -3.053 |
| BeH2 | beryllium dihydride | 1.342 | 4.340 | -2.999 |
| PH3 | Phosphine | 1.358 | 4.237 | -2.878 |
| PH3 | Phosphine | 1.360 | 4.237 | -2.876 |
| CF3Cl | Methane, chlorotrifluoro- | 1.824 | 4.650 | -2.826 |
| P | Phosphorus atom | 0.830 | 3.630 | -2.800 |
| C2N2 | Cyanogen | 2.230 | 5.015 | -2.785 |
| H2S | Hydrogen sulfide | 0.858 | 3.631 | -2.773 |
| H2S | Hydrogen sulfide | 0.858 | 3.631 | -2.773 |
| CH2CO | Ketene | 1.720 | 4.400 | -2.680 |
| C2H4 | Ethylene | 1.541 | 4.188 | -2.647 |
| C2H4 | Ethylene | 1.542 | 4.188 | -2.646 |
| C2H6 | Ethane | 1.592 | 4.226 | -2.634 |
| C2H4O | Ethylene oxide | 1.799 | 4.431 | -2.632 |
| C2H6 | Ethane | 1.609 | 4.226 | -2.617 |
| C2H6 | Ethane | 1.611 | 4.226 | -2.615 |
| C2H6 | Ethane | 1.611 | 4.226 | -2.615 |
| CH3NO2 | Methane, nitro- | 2.202 | 4.800 | -2.597 |
| CH3CHO | Acetaldehyde | 1.800 | 4.278 | -2.478 |
| C3F6 | hexafluoropropene | 3.370 | 5.838 | -2.469 |
| CH3CN | Acetonitrile | 1.812 | 4.280 | -2.467 |
| CHONH2 | formamide | 1.674 | 4.080 | -2.405 |
| C2H2 | Acetylene | 1.089 | 3.487 | -2.398 |
| C2H2 | Acetylene | 1.090 | 3.487 | -2.397 |
| CHONH2 | formamide | 1.696 | 4.080 | -2.383 |
| CF3CHF2 | pentafluoroethane | 2.246 | 4.623 | -2.377 |
| CH3NH2 | methyl amine | 1.453 | 3.754 | -2.300 |
| SO2 | Sulfur dioxide | 1.583 | 3.882 | -2.299 |
| CH3NH2 | methyl amine | 1.454 | 3.754 | -2.299 |
| SO2 | Sulfur dioxide | 1.584 | 3.882 | -2.299 |
| GeF4 | Germanium tetrafluoride | 1.772 | 4.050 | -2.278 |
| SeF6 | Selenium hexafluoride | 3.061 | 5.320 | -2.259 |
| N2H4 | Hydrazine | 1.361 | 3.460 | -2.099 |
| HCl | Hydrogen chloride | 0.423 | 2.515 | -2.091 |
| HCl | Hydrogen chloride | 0.424 | 2.515 | -2.091 |
| F2SO | Thionyl Fluoride | 1.894 | 3.927 | -2.033 |
| O3 | Ozone | 1.061 | 3.079 | -2.018 |
| CH3OH | Methyl alcohol | 1.221 | 3.210 | -1.989 |
| CH3OH | Methyl alcohol | 1.221 | 3.210 | -1.989 |
| HCOOH | Formic acid | 1.382 | 3.319 | -1.937 |
| HCOOH | Formic acid | 1.382 | 3.319 | -1.937 |
| HCOOH | Formic acid | 1.421 | 3.319 | -1.898 |
| SO3 | Sulfur trioxide | 2.455 | 4.297 | -1.842 |
| H2CO | Formaldehyde | 0.950 | 2.770 | -1.820 |
| H2CO | Formaldehyde | 0.950 | 2.770 | -1.819 |
| N2O | Nitrous oxide | 1.244 | 2.998 | -1.754 |
| N2O | Nitrous oxide | 1.244 | 2.998 | -1.754 |
| NO2 | Nitrogen dioxide | 1.166 | 2.910 | -1.745 |
| NO2 | Nitrogen dioxide | 1.167 | 2.910 | -1.744 |
| CH2F2 | Methane, difluoro- | 1.054 | 2.761 | -1.706 |
| NF3 | Nitrogen trifluoride | 1.106 | 2.810 | -1.703 |
| HCN | Hydrogen cyanide | 0.898 | 2.593 | -1.695 |
| HCN | Hydrogen cyanide | 0.899 | 2.593 | -1.695 |
| CHF3 | Methane, trifluoro- | 1.127 | 2.801 | -1.674 |
| CH4 | Methane | 0.817 | 2.448 | -1.631 |
| CH4 | Methane | 0.818 | 2.448 | -1.630 |
| CH3F | Methyl fluoride | 0.945 | 2.540 | -1.595 |
| CH3F | Methyl fluoride | 0.946 | 2.540 | -1.594 |
| SF6 | Sulfur Hexafluoride | 2.904 | 4.490 | -1.586 |
| PF5 | Phosphorus pentafluoride | 2.081 | 3.650 | -1.568 |
| BF3 | Borane, trifluoro- | 0.927 | 2.420 | -1.493 |
| CO2 | Carbon dioxide | 1.031 | 2.507 | -1.477 |
| CO2 | Carbon dioxide | 1.031 | 2.507 | -1.476 |
| NH3 | Ammonia | 0.651 | 2.103 | -1.451 |
| NH3 | Ammonia | 0.652 | 2.103 | -1.451 |
| CO | Carbon monoxide | 0.691 | 1.953 | -1.262 |
| NO | Nitric oxide | 0.548 | 1.698 | -1.150 |
| NO | Nitric oxide | 0.548 | 1.698 | -1.150 |
| O2 | Oxygen diatomic | 0.428 | 1.562 | -1.133 |
| O2 | Oxygen diatomic | 0.469 | 1.562 | -1.093 |
| O2 | Oxygen diatomic | 0.470 | 1.562 | -1.092 |
| H2O | Water | 0.418 | 1.501 | -1.083 |
| H2O | Water | 0.418 | 1.501 | -1.083 |
| N2 | Nitrogen diatomic | 0.630 | 1.710 | -1.080 |
| N2 | Nitrogen diatomic | 0.631 | 1.710 | -1.079 |
| N2 | Nitrogen diatomic | 0.631 | 1.710 | -1.079 |
| CO | Carbon monoxide | 0.935 | 1.953 | -1.018 |
| F2 | Fluorine diatomic | 0.265 | 1.160 | -0.895 |
| N2 | Nitrogen diatomic | 0.890 | 1.710 | -0.820 |
| HF | Hydrogen fluoride | 0.177 | 0.800 | -0.624 |
| CaO | Calcium monoxide | 8.272 | 2.841 | 5.431 |