|
III.G.11. |
Comparison of polarizabilities for B97D3/6-311G*
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.775 | ||
| N2 | Nitrogen diatomic | -4.555 | 1.710 | -6.265 |
| NaLi | lithium sodium | 35.320 | 39.999 | -4.680 |
| SiH3Cl | chlorosilane | 5.014 | 9.113 | -4.099 |
| CS2 | Carbon disulfide | 6.267 | 8.749 | -2.481 |
| CH2Br2 | dibromomethane | 6.324 | 8.680 | -2.356 |
| Br2 | Bromine diatomic | 4.290 | 6.431 | -2.141 |
| BCl3 | Borane, trichloro- | 6.570 | 8.700 | -2.130 |
| CH2Cl2 | Methylene chloride | 4.611 | 6.659 | -2.048 |
| CCl4 | Carbon tetrachloride | 7.972 | 10.002 | -2.031 |
| P | Phosphorus atom | 1.766 | 3.630 | -1.864 |
| CHCl3 | Chloroform | 6.273 | 8.129 | -1.856 |
| CH3Br | methyl bromide | 3.890 | 5.610 | -1.720 |
| BrCN | Cyanogen bromide | 4.129 | 5.824 | -1.694 |
| HBr | hydrogen bromide | 1.954 | 3.616 | -1.662 |
| CF2Cl2 | difluorodichloromethane | 4.763 | 6.370 | -1.607 |
| H2Se | Hydrogen selenide | 3.225 | 4.770 | -1.545 |
| CF3Br | Bromotrifluoromethane | 4.114 | 5.650 | -1.536 |
| C2H4S | Thiirane | 5.388 | 6.910 | -1.522 |
| CH3SCH3 | Dimethyl sulfide | 6.074 | 7.550 | -1.476 |
| OCS | Carbonyl sulfide | 3.678 | 5.090 | -1.412 |
| C6H5CHO | benzaldehyde | 11.393 | 12.800 | -1.408 |
| C2H5Br | Ethyl bromide | 5.903 | 7.280 | -1.377 |
| H2S | Hydrogen sulfide | 2.267 | 3.631 | -1.363 |
| CF3Cl | Methane, chlorotrifluoro- | 3.295 | 4.650 | -1.355 |
| N2O4 | Dinitrogen tetroxide | 5.146 | 6.495 | -1.349 |
| CH3CH2SH | ethanethiol | 6.055 | 7.380 | -1.324 |
| CH3Cl | Methyl chloride | 3.125 | 4.416 | -1.291 |
| CH3Cl | Methyl chloride | 3.125 | 4.416 | -1.291 |
| C2H6O2S | Dimethyl sulfone | 7.131 | 8.401 | -1.269 |
| C4H5N | Pyrrole | 6.701 | 7.940 | -1.239 |
| HCl | Hydrogen chloride | 1.287 | 2.515 | -1.228 |
| CH3CH2SH | ethanethiol | 6.172 | 7.380 | -1.208 |
| O3 | Ozone | 1.891 | 3.079 | -1.188 |
| C4H4O | Furan | 6.045 | 7.230 | -1.185 |
| CH3CCH | propyne | 4.409 | 5.550 | -1.141 |
| As4 | Arsenic tetramer | 16.193 | 17.293 | -1.100 |
| C6H6 | Benzene | 8.863 | 9.959 | -1.096 |
| Si2H6 | disilane | 8.323 | 9.410 | -1.087 |
| CH2CO | Ketene | 3.316 | 4.400 | -1.083 |
| AsH3 | Arsine | 4.396 | 5.468 | -1.072 |
| CH2CHCHO | Acrolein | 5.319 | 6.379 | -1.061 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.658 | 7.700 | -1.042 |
| C2H2 | Acetylene | 2.455 | 3.487 | -1.032 |
| CH3SH | Methanethiol | 4.164 | 5.186 | -1.023 |
| CH3SH | Methanethiol | 4.165 | 5.186 | -1.022 |
| CF3CHF2 | pentafluoroethane | 3.621 | 4.623 | -1.002 |
| C5H10O | 3-Pentanone | 8.930 | 9.930 | -1.000 |
| N2H4 | Hydrazine | 2.462 | 3.460 | -0.999 |
| C4H10O | Methyl propyl ether | 7.881 | 8.860 | -0.979 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.012 | 7.969 | -0.957 |
| SO2 | Sulfur dioxide | 2.941 | 3.882 | -0.942 |
| NO2 | Nitrogen dioxide | 1.978 | 2.910 | -0.932 |
| CH2CHCHO | Acrolein | 5.457 | 6.379 | -0.922 |
| SiH4 | Silane | 3.875 | 4.777 | -0.902 |
| C2H4 | Ethylene | 3.286 | 4.188 | -0.902 |
| CH3NO2 | Methane, nitro- | 3.921 | 4.800 | -0.878 |
| SF6 | Sulfur Hexafluoride | 3.614 | 4.490 | -0.876 |
| CH3OCH3 | Dimethyl ether | 4.316 | 5.160 | -0.844 |
| CH2CHCH2CH3 | 1-Butene | 6.991 | 7.830 | -0.839 |
| NF3 | Nitrogen trifluoride | 1.977 | 2.810 | -0.832 |
| N2O | Nitrous oxide | 2.168 | 2.998 | -0.830 |
| N2O | Nitrous oxide | 2.168 | 2.998 | -0.830 |
| CH2CHCH3 | Propene | 5.167 | 5.990 | -0.823 |
| CH3CH2OH | Ethanol | 4.290 | 5.112 | -0.823 |
| CH3CH2CHO | Propanal | 5.549 | 6.350 | -0.801 |
| C3H6 | Cyclopropane | 4.840 | 5.640 | -0.800 |
| C2H5CN | ethyl cyanide | 5.441 | 6.240 | -0.799 |
| CHF3 | Methane, trifluoro- | 2.003 | 2.801 | -0.797 |
| HCOOC2H5 | Ethyl formate | 6.086 | 6.880 | -0.794 |
| C2H4O | Ethylene oxide | 3.640 | 4.431 | -0.791 |
| SO3 | Sulfur trioxide | 3.510 | 4.297 | -0.788 |
| CH2F2 | Methane, difluoro- | 1.982 | 2.761 | -0.779 |
| C4H8O2 | Ethyl acetate | 7.851 | 8.620 | -0.769 |
| CH3CH2CH2CH3 | Butane | 7.257 | 8.020 | -0.762 |
| C4H10O | Ethoxy ethane | 7.983 | 8.730 | -0.746 |
| C3H6O3 | 1,3,5-Trioxane | 6.285 | 7.020 | -0.735 |
| PH3 | Phosphine | 3.507 | 4.237 | -0.730 |
| NH3 | Ammonia | 1.373 | 2.103 | -0.729 |
| PH3 | Phosphine | 3.510 | 4.237 | -0.727 |
| GeF4 | Germanium tetrafluoride | 3.324 | 4.050 | -0.726 |
| HCOOH | Formic acid | 2.607 | 3.319 | -0.712 |
| HCOOH | Formic acid | 2.608 | 3.319 | -0.712 |
| CH3OH | Methyl alcohol | 2.500 | 3.210 | -0.710 |
| CH3OH | Methyl alcohol | 2.500 | 3.210 | -0.709 |
| CH2CCH2 | allene | 4.997 | 5.690 | -0.693 |
| H2CO | Formaldehyde | 2.081 | 2.770 | -0.689 |
| PF5 | Phosphorus pentafluoride | 2.962 | 3.650 | -0.688 |
| CH3COCH3 | Acetone | 5.586 | 6.270 | -0.684 |
| H2O | Water | 0.819 | 1.501 | -0.682 |
| HCN | Hydrogen cyanide | 1.917 | 2.593 | -0.677 |
| HCN | Hydrogen cyanide | 1.917 | 2.593 | -0.676 |
| C3H7OH | 1-Propanol | 5.996 | 6.670 | -0.674 |
| CH3NH2 | methyl amine | 3.091 | 3.754 | -0.663 |
| HCOOH | Formic acid | 2.665 | 3.319 | -0.654 |
| C3F6 | hexafluoropropene | 5.190 | 5.838 | -0.648 |
| CO2 | Carbon dioxide | 1.918 | 2.507 | -0.589 |
| CH3CN | Acetonitrile | 3.695 | 4.280 | -0.585 |
| O2 | Oxygen diatomic | 0.980 | 1.562 | -0.581 |
| NO | Nitric oxide | 1.127 | 1.698 | -0.571 |
| CH3F | Methyl fluoride | 1.980 | 2.540 | -0.560 |
| CH3F | Methyl fluoride | 1.980 | 2.540 | -0.560 |
| F2 | Fluorine diatomic | 0.655 | 1.160 | -0.505 |
| C2H6 | Ethane | 3.757 | 4.226 | -0.469 |
| C2H6 | Ethane | 3.758 | 4.226 | -0.468 |
| CH4 | Methane | 2.011 | 2.448 | -0.437 |
| HF | Hydrogen fluoride | 0.374 | 0.800 | -0.426 |
| CO | Carbon monoxide | 1.541 | 1.953 | -0.412 |
| C3H8 | Propane | 5.513 | 5.921 | -0.409 |
| N2 | Nitrogen diatomic | 1.303 | 1.710 | -0.407 |
| N2 | Nitrogen diatomic | 1.303 | 1.710 | -0.407 |
| C3H8 | Propane | 5.515 | 5.921 | -0.407 |
| B2H6 | Diborane | 4.726 | 5.115 | -0.389 |
| B2H6 | Diborane | 4.727 | 5.115 | -0.388 |
| CH3CHO | Acetaldehyde | 3.913 | 4.278 | -0.365 |
| GeH4 | Germane | 4.601 | 4.770 | -0.169 |
| GeH4 | Germane | 4.605 | 4.770 | -0.165 |
| CaO | Calcium monoxide | 7.350 | 2.841 | 4.510 |
| K | Potassium atom | 75.092 | 43.400 | 31.692 |