|
III.G.11. |
Comparison of polarizabilities for B97D3/3-21G*
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 6.752 | ||
| SiH3Cl | chlorosilane | 4.396 | 9.113 | -4.717 |
| NaLi | lithium sodium | 37.017 | 39.999 | -2.982 |
| C6H5CHO | benzaldehyde | 9.848 | 12.800 | -2.952 |
| CS2 | Carbon disulfide | 5.934 | 8.749 | -2.815 |
| CH2Br2 | dibromomethane | 5.902 | 8.680 | -2.778 |
| BCl3 | Borane, trichloro- | 5.960 | 8.700 | -2.740 |
| As4 | Arsenic tetramer | 14.571 | 17.293 | -2.722 |
| CCl4 | Carbon tetrachloride | 7.543 | 10.002 | -2.459 |
| C6H6 | Benzene | 7.576 | 9.959 | -2.384 |
| C4H5N | Pyrrole | 5.576 | 7.940 | -2.364 |
| CH2Cl2 | Methylene chloride | 4.307 | 6.659 | -2.352 |
| C2H6O2S | Dimethyl sulfone | 6.060 | 8.401 | -2.340 |
| Br2 | Bromine diatomic | 4.138 | 6.431 | -2.293 |
| CHCl3 | Chloroform | 5.900 | 8.129 | -2.229 |
| CH3SCH3 | Dimethyl sulfide | 5.371 | 7.550 | -2.179 |
| C5H10O | 3-Pentanone | 7.759 | 9.930 | -2.171 |
| C4H4O | Furan | 5.086 | 7.230 | -2.144 |
| Si2H6 | disilane | 7.278 | 9.410 | -2.131 |
| CH3CH2SH | ethanethiol | 5.296 | 7.380 | -2.084 |
| BrCN | Cyanogen bromide | 3.749 | 5.824 | -2.074 |
| C2H4S | Thiirane | 4.841 | 6.910 | -2.069 |
| CH3CH2SH | ethanethiol | 5.331 | 7.380 | -2.049 |
| N2O4 | Dinitrogen tetroxide | 4.447 | 6.495 | -2.048 |
| C2H5Br | Ethyl bromide | 5.277 | 7.280 | -2.003 |
| CH3Br | methyl bromide | 3.614 | 5.610 | -1.996 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.719 | 7.700 | -1.980 |
| CF3Br | Bromotrifluoromethane | 3.671 | 5.650 | -1.980 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.012 | 7.969 | -1.957 |
| H2Se | Hydrogen selenide | 2.846 | 4.770 | -1.924 |
| P | Phosphorus atom | 1.708 | 3.630 | -1.922 |
| CF2Cl2 | difluorodichloromethane | 4.453 | 6.370 | -1.917 |
| C4H10O | Methyl propyl ether | 6.958 | 8.860 | -1.902 |
| CH2CHCHO | Acrolein | 4.496 | 6.379 | -1.883 |
| CH3CCH | propyne | 3.705 | 5.550 | -1.845 |
| CH2CHCH2CH3 | 1-Butene | 6.000 | 7.830 | -1.830 |
| CH2CHCHO | Acrolein | 4.624 | 6.379 | -1.755 |
| SF6 | Sulfur Hexafluoride | 2.740 | 4.490 | -1.750 |
| OCS | Carbonyl sulfide | 3.371 | 5.090 | -1.719 |
| CF3Cl | Methane, chlorotrifluoro- | 2.934 | 4.650 | -1.716 |
| CH3CH2CH2CH3 | Butane | 6.306 | 8.020 | -1.713 |
| HBr | hydrogen bromide | 1.921 | 3.616 | -1.694 |
| C4H8O2 | Ethyl acetate | 6.927 | 8.620 | -1.693 |
| C4H10O | Ethoxy ethane | 7.042 | 8.730 | -1.688 |
| AsH3 | Arsine | 3.787 | 5.468 | -1.681 |
| CH2CO | Ketene | 2.725 | 4.400 | -1.675 |
| CF3CHF2 | pentafluoroethane | 3.022 | 4.623 | -1.602 |
| H2S | Hydrogen sulfide | 2.040 | 3.631 | -1.591 |
| CH3CH2CHO | Propanal | 4.762 | 6.350 | -1.588 |
| C2H2 | Acetylene | 1.901 | 3.487 | -1.586 |
| CH2CHCH3 | Propene | 4.410 | 5.990 | -1.580 |
| Xe | Xenon atom | 2.449 | 4.005 | -1.556 |
| CH3Cl | Methyl chloride | 2.876 | 4.416 | -1.540 |
| CH3Cl | Methyl chloride | 2.877 | 4.416 | -1.539 |
| HCOOC2H5 | Ethyl formate | 5.347 | 6.880 | -1.534 |
| C2H5CN | ethyl cyanide | 4.711 | 6.240 | -1.529 |
| CH3COCH3 | Acetone | 4.778 | 6.270 | -1.492 |
| CH3SH | Methanethiol | 3.703 | 5.186 | -1.484 |
| CH3SH | Methanethiol | 3.703 | 5.186 | -1.483 |
| SiH4 | Silane | 3.295 | 4.777 | -1.482 |
| CH2CCH2 | allene | 4.221 | 5.690 | -1.469 |
| C3H6 | Cyclopropane | 4.178 | 5.640 | -1.462 |
| C3F6 | hexafluoropropene | 4.381 | 5.838 | -1.457 |
| C2H4 | Ethylene | 2.739 | 4.188 | -1.449 |
| C3H6O3 | 1,3,5-Trioxane | 5.592 | 7.020 | -1.428 |
| N2H4 | Hydrazine | 2.036 | 3.460 | -1.424 |
| C3H7OH | 1-Propanol | 5.255 | 6.670 | -1.415 |
| O3 | Ozone | 1.665 | 3.079 | -1.414 |
| SO2 | Sulfur dioxide | 2.489 | 3.882 | -1.393 |
| CH3NO2 | Methane, nitro- | 3.409 | 4.800 | -1.391 |
| CH3OCH3 | Dimethyl ether | 3.804 | 5.160 | -1.355 |
| CH3CH2OH | Ethanol | 3.766 | 5.112 | -1.346 |
| SO3 | Sulfur trioxide | 2.960 | 4.297 | -1.337 |
| HCl | Hydrogen chloride | 1.192 | 2.515 | -1.323 |
| PF5 | Phosphorus pentafluoride | 2.344 | 3.650 | -1.305 |
| NO2 | Nitrogen dioxide | 1.640 | 2.910 | -1.270 |
| GeF4 | Germanium tetrafluoride | 2.808 | 4.050 | -1.242 |
| PH3 | Phosphine | 2.995 | 4.237 | -1.241 |
| PH3 | Phosphine | 2.997 | 4.237 | -1.240 |
| N2O | Nitrous oxide | 1.779 | 2.998 | -1.219 |
| N2O | Nitrous oxide | 1.780 | 2.998 | -1.218 |
| C2H4O | Ethylene oxide | 3.235 | 4.431 | -1.195 |
| CHF3 | Methane, trifluoro- | 1.629 | 2.801 | -1.172 |
| HCOOH | Formic acid | 2.163 | 3.319 | -1.156 |
| HCOOH | Formic acid | 2.164 | 3.319 | -1.156 |
| C3H8 | Propane | 4.772 | 5.921 | -1.150 |
| C3H8 | Propane | 4.774 | 5.921 | -1.147 |
| CH3CN | Acetonitrile | 3.161 | 4.280 | -1.118 |
| CH3NH2 | methyl amine | 2.649 | 3.754 | -1.105 |
| HCOOH | Formic acid | 2.225 | 3.319 | -1.095 |
| NH3 | Ammonia | 1.008 | 2.103 | -1.094 |
| CH2F2 | Methane, difluoro- | 1.699 | 2.761 | -1.062 |
| HCN | Hydrogen cyanide | 1.546 | 2.593 | -1.047 |
| HCN | Hydrogen cyanide | 1.547 | 2.593 | -1.046 |
| H2CO | Formaldehyde | 1.756 | 2.770 | -1.014 |
| NF3 | Nitrogen trifluoride | 1.808 | 2.810 | -1.002 |
| CH3OH | Methyl alcohol | 2.208 | 3.210 | -1.001 |
| CH3OH | Methyl alcohol | 2.209 | 3.210 | -1.001 |
| B2H6 | Diborane | 4.129 | 5.115 | -0.986 |
| B2H6 | Diborane | 4.129 | 5.115 | -0.986 |
| C2H6 | Ethane | 3.259 | 4.226 | -0.967 |
| C2H6 | Ethane | 3.260 | 4.226 | -0.966 |
| CH3CHO | Acetaldehyde | 3.317 | 4.278 | -0.962 |
| CO2 | Carbon dioxide | 1.576 | 2.507 | -0.931 |
| H2O | Water | 0.639 | 1.501 | -0.862 |
| NO | Nitric oxide | 0.895 | 1.698 | -0.803 |
| CH3F | Methyl fluoride | 1.742 | 2.540 | -0.798 |
| CH3F | Methyl fluoride | 1.742 | 2.540 | -0.798 |
| GeH4 | Germane | 3.983 | 4.770 | -0.787 |
| GeH4 | Germane | 3.986 | 4.770 | -0.784 |
| O2 | Oxygen diatomic | 0.799 | 1.562 | -0.763 |
| CH4 | Methane | 1.735 | 2.448 | -0.713 |
| F2 | Fluorine diatomic | 0.476 | 1.160 | -0.685 |
| CO | Carbon monoxide | 1.269 | 1.953 | -0.684 |
| N2 | Nitrogen diatomic | 1.037 | 1.710 | -0.673 |
| N2 | Nitrogen diatomic | 1.038 | 1.710 | -0.672 |
| HF | Hydrogen fluoride | 0.260 | 0.800 | -0.540 |
| N2 | Nitrogen diatomic | 4.015 | 1.710 | 2.305 |
| CaO | Calcium monoxide | 12.690 | 2.841 | 9.849 |
| K | Potassium atom | 73.462 | 43.400 | 30.062 |