|
III.G.11. |
Comparison of polarizabilities for B2PLYP=FULL/6-31G(2df,p)
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.321 | ||
| NaLi | lithium sodium | 31.165 | 39.999 | -8.834 |
| SiH3Cl | chlorosilane | 5.007 | 9.113 | -4.106 |
| ClF3 | Chlorine trifluoride | 3.971 | 7.483 | -3.513 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.696 | 15.610 | -2.914 |
| C10H22 | Decane | 16.501 | 19.100 | -2.599 |
| C9H20 | Nonane | 14.839 | 17.370 | -2.532 |
| C24H12 | Coronene | 40.108 | 42.499 | -2.391 |
| C10H8 | naphthalene | 15.063 | 17.400 | -2.337 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.810 | 17.886 | -2.076 |
| As4 | Arsenic tetramer | 15.261 | 17.293 | -2.032 |
| C6H5CHO | benzaldehyde | 10.769 | 12.800 | -2.031 |
| BCl3 | Borane, trichloro- | 6.722 | 8.700 | -1.978 |
| N2 | Nitrogen diatomic | -0.228 | 1.710 | -1.938 |
| AsCl3 | Arsenous trichloride | 9.444 | 11.370 | -1.926 |
| C6H12 | hex-1-ene | 9.735 | 11.650 | -1.915 |
| HCCCl | Chloroacetylene | 4.194 | 6.070 | -1.876 |
| CS2 | Carbon disulfide | 6.885 | 8.749 | -1.864 |
| CSe2 | Carbon diselenide | 9.431 | 11.269 | -1.839 |
| C2H6O2S | Dimethyl sulfone | 6.657 | 8.401 | -1.744 |
| Si2H6 | disilane | 7.714 | 9.410 | -1.695 |
| CH2Cl2 | Methylene chloride | 5.018 | 6.659 | -1.641 |
| C5H10O | 3-Pentanone | 8.304 | 9.930 | -1.626 |
| C4H5N | Pyrrole | 6.324 | 7.940 | -1.615 |
| CH3SCH3 | Dimethyl sulfide | 5.944 | 7.550 | -1.606 |
| CH3CH2CH2CN | Butanenitrile | 6.795 | 8.400 | -1.605 |
| CHCCH2CH3 | 1-Butyne | 5.824 | 7.410 | -1.586 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.116 | 7.700 | -1.584 |
| C6H6 | Benzene | 8.400 | 9.959 | -1.560 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.843 | 8.401 | -1.558 |
| C4H10O | Methyl propyl ether | 7.312 | 8.860 | -1.548 |
| CCl4 | Carbon tetrachloride | 8.471 | 10.002 | -1.531 |
| C2H4S | Thiirane | 5.386 | 6.910 | -1.524 |
| C5H8O | Cyclopentanone | 7.726 | 9.250 | -1.524 |
| CH3CH2SH | ethanethiol | 5.874 | 7.380 | -1.506 |
| C4H4O | Furan | 5.747 | 7.230 | -1.483 |
| CH3CH2SH | ethanethiol | 5.897 | 7.380 | -1.482 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.511 | 7.969 | -1.458 |
| CHCl3 | Chloroform | 6.732 | 8.129 | -1.398 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.114 | 6.499 | -1.386 |
| CH2CHCH2CH3 | 1-Butene | 6.448 | 7.830 | -1.382 |
| CH2Br2 | dibromomethane | 7.303 | 8.680 | -1.377 |
| C6H4Cl2 | 1,3-dichlorobenzene | 12.353 | 13.729 | -1.376 |
| CH3CCH | propyne | 4.183 | 5.550 | -1.367 |
| CH3CH2CH2CH3 | Butane | 6.655 | 8.020 | -1.364 |
| C4H10O | Ethoxy ethane | 7.365 | 8.730 | -1.364 |
| C3H4N2 | 1H-Imidazole | 5.739 | 7.090 | -1.351 |
| C4H10O | 1-Butanol | 7.222 | 8.570 | -1.348 |
| CH2CHCHO | Acrolein | 5.040 | 6.379 | -1.339 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.740 | 8.049 | -1.309 |
| CH2ClCH2OH | 2-Chloroethanol | 5.578 | 6.880 | -1.302 |
| CH3CH2COOH | Propanoic Acid | 5.681 | 6.960 | -1.279 |
| N2O4 | Dinitrogen tetroxide | 5.262 | 6.495 | -1.233 |
| C4H2 | Diacetylene | 5.589 | 6.811 | -1.222 |
| C4H8O2 | Ethyl acetate | 7.399 | 8.620 | -1.221 |
| P | Phosphorus atom | 2.410 | 3.630 | -1.220 |
| CH2CHCHO | Acrolein | 5.178 | 6.379 | -1.201 |
| Cl2 | Chlorine diatomic | 3.420 | 4.610 | -1.190 |
| CH2CHCH3 | Propene | 4.809 | 5.990 | -1.181 |
| CH3CH2CHO | Propanal | 5.192 | 6.350 | -1.158 |
| BrCN | Cyanogen bromide | 4.670 | 5.824 | -1.154 |
| C3H6 | Cyclopropane | 4.507 | 5.640 | -1.133 |
| SiH4 | Silane | 3.660 | 4.777 | -1.118 |
| SiH4 | Silane | 3.661 | 4.777 | -1.117 |
| C2H5Br | Ethyl bromide | 6.164 | 7.280 | -1.117 |
| CH2CO | Ketene | 3.293 | 4.400 | -1.107 |
| C2H2 | Acetylene | 2.385 | 3.487 | -1.102 |
| CH3COCH3 | Acetone | 5.187 | 6.270 | -1.082 |
| CH3Br | methyl bromide | 4.532 | 5.610 | -1.078 |
| C2H5CN | ethyl cyanide | 5.165 | 6.240 | -1.075 |
| C2H4 | Ethylene | 3.119 | 4.188 | -1.069 |
| H2S | Hydrogen sulfide | 2.565 | 3.631 | -1.065 |
| H2S | Hydrogen sulfide | 2.566 | 3.631 | -1.065 |
| CH3OCH3 | Dimethyl ether | 4.096 | 5.160 | -1.064 |
| HCOOC2H5 | Ethyl formate | 5.817 | 6.880 | -1.063 |
| H2Se | Hydrogen selenide | 3.711 | 4.770 | -1.059 |
| C3H7OH | 1-Propanol | 5.613 | 6.670 | -1.057 |
| CH3CH2OH | Ethanol | 4.061 | 5.112 | -1.051 |
| CH3Cl | Methyl chloride | 3.387 | 4.416 | -1.029 |
| CH3Cl | Methyl chloride | 3.388 | 4.416 | -1.028 |
| CF2Cl2 | difluorodichloromethane | 5.344 | 6.370 | -1.026 |
| AsH3 | Arsine | 4.443 | 5.468 | -1.025 |
| N2H4 | Hydrazine | 2.437 | 3.460 | -1.023 |
| O3 | Ozone | 2.102 | 3.079 | -0.977 |
| SeF6 | Selenium hexafluoride | 4.351 | 5.320 | -0.969 |
| OCS | Carbonyl sulfide | 4.123 | 5.090 | -0.967 |
| C2N2 | Cyanogen | 4.065 | 5.015 | -0.950 |
| C3H6O3 | 1,3,5-Trioxane | 6.072 | 7.020 | -0.947 |
| CH2CCH2 | allene | 4.746 | 5.690 | -0.944 |
| CH3SH | Methanethiol | 4.249 | 5.186 | -0.937 |
| CH3SH | Methanethiol | 4.249 | 5.186 | -0.937 |
| C2H4O | Ethylene oxide | 3.523 | 4.431 | -0.908 |
| B2H6 | Diborane | 4.225 | 5.115 | -0.890 |
| B2H6 | Diborane | 4.225 | 5.115 | -0.890 |
| CH3NO2 | Methane, nitro- | 3.928 | 4.800 | -0.871 |
| C3H8 | Propane | 5.062 | 5.921 | -0.859 |
| C3H8 | Propane | 5.063 | 5.921 | -0.859 |
| CF3Cl | Methane, chlorotrifluoro- | 3.792 | 4.650 | -0.858 |
| PH3 | Phosphine | 3.392 | 4.237 | -0.844 |
| PH3 | Phosphine | 3.393 | 4.237 | -0.843 |
| HCl | Hydrogen chloride | 1.703 | 2.515 | -0.812 |
| CF3Br | Bromotrifluoromethane | 4.847 | 5.650 | -0.803 |
| CH3NH2 | methyl amine | 2.956 | 3.754 | -0.797 |
| CH3NH2 | methyl amine | 2.956 | 3.754 | -0.797 |
| SO2 | Sulfur dioxide | 3.109 | 3.882 | -0.773 |
| CH3OH | Methyl alcohol | 2.477 | 3.210 | -0.733 |
| C2H6 | Ethane | 3.494 | 4.226 | -0.732 |
| C2H6 | Ethane | 3.494 | 4.226 | -0.732 |
| CH3OH | Methyl alcohol | 2.478 | 3.210 | -0.732 |
| SO3 | Sulfur trioxide | 3.571 | 4.297 | -0.727 |
| NH3 | Ammonia | 1.381 | 2.103 | -0.722 |
| NH3 | Ammonia | 1.381 | 2.103 | -0.722 |
| HBr | hydrogen bromide | 2.899 | 3.616 | -0.717 |
| NO2 | Nitrogen dioxide | 2.197 | 2.910 | -0.713 |
| NO2 | Nitrogen dioxide | 2.197 | 2.910 | -0.713 |
| Br2 | Bromine diatomic | 5.726 | 6.431 | -0.705 |
| CH3CN | Acetonitrile | 3.576 | 4.280 | -0.704 |
| HCOOH | Formic acid | 2.620 | 3.319 | -0.699 |
| HCOOH | Formic acid | 2.620 | 3.319 | -0.699 |
| H2CO | Formaldehyde | 2.081 | 2.770 | -0.688 |
| H2CO | Formaldehyde | 2.083 | 2.770 | -0.687 |
| CF3CHF2 | pentafluoroethane | 3.941 | 4.623 | -0.682 |
| HCN | Hydrogen cyanide | 1.915 | 2.593 | -0.679 |
| HCN | Hydrogen cyanide | 1.915 | 2.593 | -0.678 |
| HCOOH | Formic acid | 2.669 | 3.319 | -0.650 |
| SF6 | Sulfur Hexafluoride | 3.857 | 4.490 | -0.633 |
| N2O | Nitrous oxide | 2.370 | 2.998 | -0.628 |
| N2O | Nitrous oxide | 2.371 | 2.998 | -0.627 |
| CH3CHO | Acetaldehyde | 3.670 | 4.278 | -0.608 |
| CH2F2 | Methane, difluoro- | 2.161 | 2.761 | -0.600 |
| H2O | Water | 0.925 | 1.501 | -0.576 |
| H2O | Water | 0.925 | 1.501 | -0.576 |
| NF3 | Nitrogen trifluoride | 2.239 | 2.810 | -0.571 |
| CHF3 | Methane, trifluoro- | 2.259 | 2.801 | -0.542 |
| GeF4 | Germanium tetrafluoride | 3.514 | 4.050 | -0.536 |
| CH4 | Methane | 1.931 | 2.448 | -0.517 |
| CH4 | Methane | 1.931 | 2.448 | -0.517 |
| CH3F | Methyl fluoride | 2.053 | 2.540 | -0.487 |
| CH3F | Methyl fluoride | 2.054 | 2.540 | -0.486 |
| H2 | Hydrogen diatomic | 0.367 | 0.787 | -0.420 |
| NO | Nitric oxide | 1.282 | 1.698 | -0.416 |
| CO2 | Carbon dioxide | 2.093 | 2.507 | -0.414 |
| CO | Carbon monoxide | 1.548 | 1.953 | -0.405 |
| O2 | Oxygen diatomic | 1.178 | 1.562 | -0.384 |
| O2 | Oxygen diatomic | 1.178 | 1.562 | -0.384 |
| C3F6 | hexafluoropropene | 5.471 | 5.838 | -0.367 |
| PF5 | Phosphorus pentafluoride | 3.294 | 3.650 | -0.356 |
| N2 | Nitrogen diatomic | 1.394 | 1.710 | -0.316 |
| N2 | Nitrogen diatomic | 1.394 | 1.710 | -0.316 |
| HF | Hydrogen fluoride | 0.559 | 0.800 | -0.241 |
| HF | Hydrogen fluoride | 0.560 | 0.800 | -0.241 |
| GeH4 | Germane | 4.556 | 4.770 | -0.214 |
| GeH4 | Germane | 4.556 | 4.770 | -0.214 |
| F2 | Fluorine diatomic | 0.963 | 1.160 | -0.198 |
| H2+ | Hydrogen cation | 0.302 | 0.469 | -0.168 |
| Ne | Neon atom | 0.291 | 0.381 | -0.090 |
| K | Potassium atom | 44.199 | 43.400 | 0.799 |
| C10H8 | Azulene | 16.554 | 15.520 | 1.034 |
| CaO | Calcium monoxide | 11.733 | 2.841 | 8.892 |