|
III.G.11. |
Comparison of polarizabilities for wB97X-D/6-311G*
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.375 | ||
| ClF3 | Chlorine trifluoride | 2.922 | 7.483 | -4.562 |
| NaLi | lithium sodium | 35.563 | 39.999 | -4.437 |
| SiH3Cl | chlorosilane | 4.791 | 9.113 | -4.322 |
| ClF3 | Chlorine trifluoride | 3.524 | 7.483 | -3.960 |
| AsCl3 | Arsenous trichloride | 8.658 | 11.370 | -2.712 |
| CH2Br2 | dibromomethane | 6.055 | 8.680 | -2.625 |
| CCl4 | Carbon tetrachloride | 7.468 | 10.002 | -2.535 |
| CS2 | Carbon disulfide | 6.244 | 8.749 | -2.505 |
| BCl3 | Borane, trichloro- | 6.275 | 8.700 | -2.425 |
| CH2Cl2 | Methylene chloride | 4.412 | 6.659 | -2.248 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.182 | 8.401 | -2.218 |
| CHCl3 | Chloroform | 5.918 | 8.129 | -2.211 |
| Br2 | Bromine diatomic | 4.265 | 6.431 | -2.167 |
| C10H8 | naphthalene | 15.262 | 17.400 | -2.138 |
| C6H5CHO | benzaldehyde | 10.798 | 12.800 | -2.003 |
| P | Phosphorus atom | 1.691 | 3.630 | -1.939 |
| CF2Cl2 | difluorodichloromethane | 4.502 | 6.370 | -1.868 |
| C9H20 | Nonane | 15.503 | 17.370 | -1.867 |
| N2O4 | Dinitrogen tetroxide | 4.649 | 6.495 | -1.846 |
| BrCN | Cyanogen bromide | 3.981 | 5.824 | -1.842 |
| CH3Br | methyl bromide | 3.812 | 5.610 | -1.798 |
| S | Sulfur atom | 1.105 | 2.900 | -1.795 |
| CF3Br | Bromotrifluoromethane | 3.903 | 5.650 | -1.747 |
| C2H6O2S | Dimethyl sulfone | 6.670 | 8.401 | -1.731 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.801 | 6.499 | -1.698 |
| CH3SCH3 | Dimethyl sulfide | 5.861 | 7.550 | -1.689 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.824 | 6.499 | -1.675 |
| HBr | hydrogen bromide | 1.948 | 3.616 | -1.667 |
| C2H4S | Thiirane | 5.270 | 6.910 | -1.640 |
| C2H5Br | Ethyl bromide | 5.698 | 7.280 | -1.583 |
| H2Se | Hydrogen selenide | 3.206 | 4.770 | -1.564 |
| CH2ClCH2OH | 2-Chloroethanol | 5.316 | 6.880 | -1.564 |
| CF3Cl | Methane, chlorotrifluoro- | 3.115 | 4.650 | -1.535 |
| CH3CH2SH | ethanethiol | 5.850 | 7.380 | -1.530 |
| Si2H6 | disilane | 7.932 | 9.410 | -1.478 |
| OCS | Carbonyl sulfide | 3.615 | 5.090 | -1.475 |
| C4H5N | Pyrrole | 6.473 | 7.940 | -1.466 |
| CH3CH2SH | ethanethiol | 5.932 | 7.380 | -1.448 |
| H2S | Hydrogen sulfide | 2.211 | 3.631 | -1.419 |
| H2S | Hydrogen sulfide | 2.212 | 3.631 | -1.419 |
| C4H4O | Furan | 5.823 | 7.230 | -1.407 |
| C5H10O | 3-Pentanone | 8.529 | 9.930 | -1.401 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.569 | 7.969 | -1.400 |
| C6H6 | Benzene | 8.586 | 9.959 | -1.374 |
| CH3Cl | Methyl chloride | 3.045 | 4.416 | -1.371 |
| CH3Cl | Methyl chloride | 3.047 | 4.416 | -1.369 |
| C4H10O | Methyl propyl ether | 7.516 | 8.860 | -1.344 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.365 | 7.700 | -1.335 |
| CH2CHCHO | Acrolein | 5.061 | 6.379 | -1.318 |
| CH3CCH | propyne | 4.256 | 5.550 | -1.294 |
| C3H4N2 | 1H-Imidazole | 5.799 | 7.090 | -1.291 |
| HCl | Hydrogen chloride | 1.264 | 2.515 | -1.251 |
| As4 | Arsenic tetramer | 16.055 | 17.293 | -1.238 |
| SF6 | Sulfur Hexafluoride | 3.263 | 4.490 | -1.227 |
| CF3CHF2 | pentafluoroethane | 3.397 | 4.623 | -1.227 |
| O3 | Ozone | 1.880 | 3.079 | -1.200 |
| C4H8O2 | Ethyl acetate | 7.429 | 8.620 | -1.191 |
| CH2CHCHO | Acrolein | 5.219 | 6.379 | -1.160 |
| CH2CO | Ketene | 3.245 | 4.400 | -1.155 |
| CH3SH | Methanethiol | 4.041 | 5.186 | -1.145 |
| CH3SH | Methanethiol | 4.043 | 5.186 | -1.144 |
| C4H10O | Ethoxy ethane | 7.593 | 8.730 | -1.136 |
| AsH3 | Arsine | 4.332 | 5.468 | -1.136 |
| N2H4 | Hydrazine | 2.334 | 3.460 | -1.127 |
| C3H6O3 | 1,3,5-Trioxane | 5.910 | 7.020 | -1.110 |
| HCOOC2H5 | Ethyl formate | 5.773 | 6.880 | -1.107 |
| CH2CHCH2CH3 | 1-Butene | 6.747 | 7.830 | -1.083 |
| SO2 | Sulfur dioxide | 2.810 | 3.882 | -1.072 |
| C2H2 | Acetylene | 2.418 | 3.487 | -1.069 |
| C2N2 | Cyanogen | 3.956 | 5.015 | -1.059 |
| CH3OCH3 | Dimethyl ether | 4.103 | 5.160 | -1.057 |
| CH3NO2 | Methane, nitro- | 3.748 | 4.800 | -1.051 |
| SiH4 | Silane | 3.727 | 4.777 | -1.050 |
| CH3CH2CHO | Propanal | 5.305 | 6.350 | -1.045 |
| SiH4 | Silane | 3.735 | 4.777 | -1.042 |
| SO3 | Sulfur trioxide | 3.270 | 4.297 | -1.027 |
| GeF4 | Germanium tetrafluoride | 3.033 | 4.050 | -1.016 |
| CH3CH2OH | Ethanol | 4.102 | 5.112 | -1.011 |
| CH3CH2CH2CH3 | Butane | 7.009 | 8.020 | -1.011 |
| C2H5CN | ethyl cyanide | 5.235 | 6.240 | -1.005 |
| NF3 | Nitrogen trifluoride | 1.811 | 2.810 | -0.998 |
| CH2CHCH3 | Propene | 5.014 | 5.990 | -0.976 |
| C3F6 | hexafluoropropene | 4.869 | 5.838 | -0.969 |
| C2H4 | Ethylene | 3.229 | 4.188 | -0.959 |
| CH3COCH3 | Acetone | 5.313 | 6.270 | -0.956 |
| NO2 | Nitrogen dioxide | 1.956 | 2.910 | -0.954 |
| NO2 | Nitrogen dioxide | 1.957 | 2.910 | -0.953 |
| C2H4O | Ethylene oxide | 3.502 | 4.431 | -0.929 |
| C3H7OH | 1-Propanol | 5.743 | 6.670 | -0.927 |
| C3H6 | Cyclopropane | 4.719 | 5.640 | -0.921 |
| PF5 | Phosphorus pentafluoride | 2.730 | 3.650 | -0.920 |
| CHF3 | Methane, trifluoro- | 1.889 | 2.801 | -0.912 |
| CH2F2 | Methane, difluoro- | 1.884 | 2.761 | -0.877 |
| HCOOH | Formic acid | 2.446 | 3.319 | -0.873 |
| HCOOH | Formic acid | 2.448 | 3.319 | -0.872 |
| N2O | Nitrous oxide | 2.129 | 2.998 | -0.869 |
| N2O | Nitrous oxide | 2.130 | 2.998 | -0.868 |
| PH3 | Phosphine | 3.398 | 4.237 | -0.839 |
| PH3 | Phosphine | 3.399 | 4.237 | -0.837 |
| HCOOH | Formic acid | 2.483 | 3.319 | -0.836 |
| CH3OH | Methyl alcohol | 2.389 | 3.210 | -0.821 |
| CH3OH | Methyl alcohol | 2.392 | 3.210 | -0.818 |
| CH2CCH2 | allene | 4.882 | 5.690 | -0.808 |
| CH3NH2 | methyl amine | 2.959 | 3.754 | -0.795 |
| CH3NH2 | methyl amine | 2.959 | 3.754 | -0.794 |
| NH3 | Ammonia | 1.310 | 2.103 | -0.792 |
| NH3 | Ammonia | 1.311 | 2.103 | -0.791 |
| H2CO | Formaldehyde | 1.986 | 2.770 | -0.784 |
| H2O | Water | 0.778 | 1.501 | -0.723 |
| HCN | Hydrogen cyanide | 1.873 | 2.593 | -0.720 |
| HCN | Hydrogen cyanide | 1.873 | 2.593 | -0.720 |
| CH3CN | Acetonitrile | 3.566 | 4.280 | -0.713 |
| CO2 | Carbon dioxide | 1.857 | 2.507 | -0.651 |
| CH3F | Methyl fluoride | 1.906 | 2.540 | -0.634 |
| CH3F | Methyl fluoride | 1.908 | 2.540 | -0.632 |
| O2 | Oxygen diatomic | 0.975 | 1.562 | -0.587 |
| NO | Nitric oxide | 1.112 | 1.698 | -0.587 |
| C3H8 | Propane | 5.338 | 5.921 | -0.583 |
| C3H8 | Propane | 5.340 | 5.921 | -0.582 |
| C2H6 | Ethane | 3.652 | 4.226 | -0.574 |
| C2H6 | Ethane | 3.657 | 4.226 | -0.569 |
| CH3CHO | Acetaldehyde | 3.712 | 4.278 | -0.566 |
| B2H6 | Diborane | 4.606 | 5.115 | -0.510 |
| F2 | Fluorine diatomic | 0.653 | 1.160 | -0.507 |
| B2H6 | Diborane | 4.619 | 5.115 | -0.497 |
| CH4 | Methane | 1.964 | 2.448 | -0.484 |
| CH4 | Methane | 1.965 | 2.448 | -0.483 |
| HF | Hydrogen fluoride | 0.360 | 0.800 | -0.440 |
| CO | Carbon monoxide | 1.513 | 1.953 | -0.440 |
| N2 | Nitrogen diatomic | 1.286 | 1.710 | -0.424 |
| N2 | Nitrogen diatomic | 1.287 | 1.710 | -0.423 |
| GeH4 | Germane | 4.439 | 4.770 | -0.331 |
| GeH4 | Germane | 4.442 | 4.770 | -0.328 |
| N2 | Nitrogen diatomic | 2.111 | 1.710 | 0.401 |
| CaO | Calcium monoxide | 5.689 | 2.841 | 2.849 |
| K | Potassium atom | 55.246 | 43.400 | 11.846 |