|
III.G.11. |
Comparison of polarizabilities for B3PW91/6-31G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 6.963 | ||
| C60 | Buckminsterfullerene | 68.266 | 79.000 | -10.734 |
| NaLi | lithium sodium | 33.535 | 39.999 | -6.464 |
| NaLi | lithium sodium | 33.535 | 39.999 | -6.464 |
| C16H10 | Pyrene | 24.779 | 29.720 | -4.941 |
| CHBr3 | bromoform | 7.009 | 11.840 | -4.831 |
| C6H5Br | bromobenzene | 9.925 | 14.700 | -4.775 |
| SiH3Cl | chlorosilane | 4.527 | 9.113 | -4.586 |
| C14H10 | Anthracene | 22.392 | 26.700 | -4.308 |
| ClF3 | Chlorine trifluoride | 3.339 | 7.483 | -4.144 |
| BBr3 | Boron tribromide | 7.257 | 11.351 | -4.094 |
| PBr3 | Phosphorus tribromide | 10.329 | 14.380 | -4.050 |
| CSe2 | Carbon diselenide | 7.234 | 11.269 | -4.035 |
| TiCl4 | Titanium tetrachloride | 11.026 | 15.001 | -3.975 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.051 | 10.000 | -3.949 |
| C24H12 | Coronene | 38.630 | 42.499 | -3.869 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.133 | 10.000 | -3.867 |
| ClF3 | Chlorine trifluoride | 3.724 | 7.483 | -3.759 |
| Li | Lithium atom | 20.573 | 24.330 | -3.757 |
| Li | Lithium atom | 20.573 | 24.330 | -3.757 |
| CH2Br2 | dibromomethane | 4.934 | 8.680 | -3.746 |
| CH2Br2 | dibromomethane | 4.934 | 8.680 | -3.746 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.393 | 15.610 | -3.216 |
| Br2 | Bromine diatomic | 3.298 | 6.431 | -3.134 |
| Br2 | Bromine diatomic | 3.298 | 6.431 | -3.134 |
| GeCl4 | Germanium Tetrachloride | 9.377 | 12.490 | -3.114 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.773 | 17.886 | -3.113 |
| BCl3 | Borane, trichloro- | 5.599 | 8.700 | -3.101 |
| C10H8 | naphthalene | 14.328 | 17.400 | -3.072 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | 7.221 | 10.260 | -3.039 |
| C2H3Br | vinyl bromide | 4.552 | 7.590 | -3.038 |
| C10H22 | Decane | 16.072 | 19.100 | -3.028 |
| CH3CHBrCH3 | i-propyl bromide | 6.592 | 9.600 | -3.008 |
| C9H20 | Nonane | 14.456 | 17.370 | -2.914 |
| CH2CHCHCH2 | 1,3-Butadiene | 5.979 | 8.881 | -2.902 |
| CCl3CHO | trichloroacetaldehyde | 7.656 | 10.500 | -2.845 |
| Cl2CS | Thiophosgene | 6.797 | 9.573 | -2.776 |
| CS2 | Carbon disulfide | 5.998 | 8.749 | -2.751 |
| AsCl3 | Arsenous trichloride | 8.636 | 11.370 | -2.734 |
| C6H5OCH3 | Anisole | 10.406 | 13.100 | -2.694 |
| HCCCl | Chloroacetylene | 3.402 | 6.070 | -2.668 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.077 | 13.729 | -2.652 |
| C6H5CHCH2 | Styrene | 11.762 | 14.409 | -2.648 |
| C6H15N | triethylamine | 10.753 | 13.380 | -2.627 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.788 | 8.401 | -2.612 |
| C6H5CHO | benzaldehyde | 10.229 | 12.800 | -2.571 |
| CH2Cl2 | Methylene chloride | 4.111 | 6.659 | -2.549 |
| CH3CH2CH2Br | n-propyl bromide | 6.558 | 9.070 | -2.512 |
| BrCN | Cyanogen bromide | 3.340 | 5.824 | -2.483 |
| BrCN | Cyanogen bromide | 3.340 | 5.824 | -2.483 |
| CH3Br | methyl bromide | 3.144 | 5.610 | -2.466 |
| CH3Br | methyl bromide | 3.144 | 5.610 | -2.466 |
| C6H5Cl | chlorobenzene | 9.428 | 11.861 | -2.432 |
| HBr | hydrogen bromide | 1.220 | 3.616 | -2.396 |
| HBr | hydrogen bromide | 1.220 | 3.616 | -2.396 |
| C8H18 | Octane | 12.844 | 15.239 | -2.396 |
| C2H5Br | Ethyl bromide | 4.898 | 7.280 | -2.382 |
| C2H5Br | Ethyl bromide | 4.898 | 7.280 | -2.382 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.635 | 8.000 | -2.365 |
| H2Se | Hydrogen selenide | 2.417 | 4.770 | -2.353 |
| H2Se | Hydrogen selenide | 2.417 | 4.770 | -2.353 |
| CHFCl2 | fluorodichloromethane | 4.265 | 6.611 | -2.346 |
| C6H5OH | phenol | 8.565 | 10.909 | -2.345 |
| CF3Br | Bromotrifluoromethane | 3.336 | 5.650 | -2.314 |
| CF3Br | Bromotrifluoromethane | 3.336 | 5.650 | -2.314 |
| C6H5F | Fluorobenzene | 7.913 | 10.200 | -2.287 |
| C12H10 | biphenyl | 17.391 | 19.640 | -2.249 |
| C6H12 | hex-1-ene | 9.430 | 11.650 | -2.220 |
| C6H5CH3 | toluene | 9.692 | 11.861 | -2.168 |
| C7H16 | heptane | 11.237 | 13.371 | -2.134 |
| C6H12 | Cyclohexane | 8.888 | 11.000 | -2.112 |
| C4H5N | Pyrrole | 5.865 | 7.940 | -2.075 |
| Cl2 | Chlorine diatomic | 2.538 | 4.610 | -2.072 |
| C2H8N2 | Ethylenediamine | 5.144 | 7.200 | -2.057 |
| CF2Cl2 | difluorodichloromethane | 4.322 | 6.370 | -2.049 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.464 | 6.499 | -2.035 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.479 | 6.499 | -2.020 |
| C3H7OC3H7 | di-n-propyl ether | 10.210 | 12.219 | -2.009 |
| C10H16 | adamantane | 13.922 | 15.930 | -2.008 |
| C6H10O | cyclohexanone | 9.077 | 11.061 | -1.984 |
| C6H4O2 | parabenzoquinone | 9.255 | 11.229 | -1.975 |
| C5H10O | 3-Pentanone | 7.973 | 9.930 | -1.956 |
| CH3SCH3 | Dimethyl sulfide | 5.598 | 7.550 | -1.952 |
| CH2ClCH2OH | 2-Chloroethanol | 4.944 | 6.880 | -1.936 |
| CH2CHCH2CH2CH3 | 1-pentene | 7.726 | 9.650 | -1.923 |
| CHCCH2CH3 | 1-Butyne | 5.494 | 7.410 | -1.916 |
| C3H7OC3H7 | di-n-propyl ether | 10.317 | 12.219 | -1.903 |
| C4H4O | Furan | 5.332 | 7.230 | -1.898 |
| Si2H6 | disilane | 7.520 | 9.410 | -1.889 |
| P | Phosphorus atom | 1.744 | 3.630 | -1.886 |
| CH3CH2CH2CN | Butanenitrile | 6.525 | 8.400 | -1.875 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.826 | 7.700 | -1.873 |
| C2H4S | Thiirane | 5.043 | 6.910 | -1.867 |
| CH3CH2SH | ethanethiol | 5.518 | 7.380 | -1.862 |
| C5H11N | Piperidine | 8.479 | 10.320 | -1.841 |
| CH3CH2SH | ethanethiol | 5.540 | 7.380 | -1.840 |
| CH2CHCH2CH2CH3 | 1-pentene | 7.817 | 9.650 | -1.833 |
| C3H8O2 | Methane, dimethoxy- | 5.869 | 7.700 | -1.831 |
| C3F8 | perfluoropropane | 4.696 | 6.525 | -1.829 |
| AsH3 | Arsine | 3.654 | 5.468 | -1.814 |
| AsH3 | Arsine | 3.656 | 5.468 | -1.812 |
| C5H8O | Cyclopentanone | 7.449 | 9.250 | -1.801 |
| C4H10O | Methyl propyl ether | 7.076 | 8.860 | -1.784 |
| C5H11N | Piperidine | 8.544 | 10.320 | -1.776 |
| C5H10 | Cyclopentane | 7.402 | 9.170 | -1.767 |
| C3H4N2 | 1H-Imidazole | 5.343 | 7.090 | -1.747 |
| CH3COCH2CH3 | 2-Butanone | 6.453 | 8.190 | -1.737 |
| C4H2 | Diacetylene | 5.094 | 6.811 | -1.716 |
| C4H2 | Diacetylene | 5.094 | 6.811 | -1.716 |
| C4H6O2 | 2,3-Butanedione | 6.485 | 8.201 | -1.715 |
| C6H5CN | phenyl cyanide | 10.289 | 11.981 | -1.691 |
| CF3Cl | Methane, chlorotrifluoro- | 2.959 | 4.650 | -1.691 |
| CH3CCH | propyne | 3.861 | 5.550 | -1.689 |
| Cl | Chlorine atom | 0.495 | 2.180 | -1.685 |
| Cl | Chlorine atom | 0.495 | 2.180 | -1.685 |
| N2O4 | Dinitrogen tetroxide | 4.815 | 6.495 | -1.680 |
| C3H7NO | dimethylformamide | 6.140 | 7.809 | -1.669 |
| C3H7NO | dimethylformamide | 6.140 | 7.809 | -1.669 |
| CH2CHCHO | Acrolein | 4.726 | 6.379 | -1.653 |
| CH2CHCH2CH3 | 1-Butene | 6.203 | 7.830 | -1.627 |
| CH2CHCH2CH3 | 1-Butene | 6.203 | 7.830 | -1.627 |
| C4H10O | 1-Butanol | 6.945 | 8.570 | -1.625 |
| CH3CH2COOH | Propanoic Acid | 5.342 | 6.960 | -1.619 |
| CH3Cl | Methyl chloride | 2.807 | 4.416 | -1.609 |
| CH2FCl | fluorochloromethane | 2.907 | 4.509 | -1.602 |
| C3H8O2 | Methane, dimethoxy- | 6.098 | 7.700 | -1.601 |
| CH3CH2CH2CH3 | Butane | 6.434 | 8.020 | -1.586 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.475 | 8.049 | -1.574 |
| CH3CH(CH3)CH3 | Isobutane | 6.454 | 8.009 | -1.555 |
| OCS | Carbonyl sulfide | 3.542 | 5.090 | -1.548 |
| C4H8O2 | Ethyl acetate | 7.074 | 8.620 | -1.546 |
| H2S | Hydrogen sulfide | 2.090 | 3.631 | -1.540 |
| CH3CH2CH2CH3 | Butane | 6.480 | 8.020 | -1.540 |
| HCl | Hydrogen chloride | 1.013 | 2.515 | -1.502 |
| HCl | Hydrogen chloride | 1.013 | 2.515 | -1.502 |
| CH2CHCHO | Acrolein | 4.894 | 6.379 | -1.485 |
| CH2CHCHO | Acrolein | 4.894 | 6.379 | -1.485 |
| CHF2Cl | difluorochloromethane | 2.959 | 4.440 | -1.480 |
| N2H4 | Hydrazine | 1.983 | 3.460 | -1.478 |
| N2 | Nitrogen diatomic | 0.268 | 1.710 | -1.442 |
| C2F6 | hexafluoroethane | 3.227 | 4.668 | -1.441 |
| CH2CO | Ketene | 2.962 | 4.400 | -1.437 |
| C3H7ONO | Propyl nitrite | 7.073 | 8.500 | -1.427 |
| Ar | Argon atom | 0.242 | 1.664 | -1.423 |
| CF3CHF2 | pentafluoroethane | 3.208 | 4.623 | -1.415 |
| CH3CH2CHO | Propanal | 4.940 | 6.350 | -1.409 |
| CH2CHCH3 | Propene | 4.584 | 5.990 | -1.406 |
| C3H5Cl | 1-Propene, 3-chloro- | 6.014 | 7.400 | -1.386 |
| HCOOC2H5 | Ethyl formate | 5.514 | 6.880 | -1.366 |
| As4 | Arsenic tetramer | 15.933 | 17.293 | -1.360 |
| SiH4 | Silane | 3.427 | 4.777 | -1.350 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.205 | 4.549 | -1.344 |
| CH3SH | Methanethiol | 3.857 | 5.186 | -1.330 |
| C2H5CN | ethyl cyanide | 4.916 | 6.240 | -1.324 |
| C3H7ONO | Propyl nitrite | 7.183 | 8.500 | -1.317 |
| C3H7OH | 1-Propanol | 5.363 | 6.670 | -1.307 |
| C2H4 | Ethylene | 2.889 | 4.188 | -1.298 |
| C3H7OH | 1-Propanol | 5.375 | 6.670 | -1.294 |
| C3H6O3 | 1,3,5-Trioxane | 5.725 | 7.020 | -1.294 |
| CHONH2 | formamide | 2.820 | 4.080 | -1.259 |
| CHONH2 | formamide | 2.820 | 4.080 | -1.259 |
| CH2CCH2 | allene | 4.431 | 5.690 | -1.259 |
| GeF4 | Germanium tetrafluoride | 2.799 | 4.050 | -1.251 |
| GeF4 | Germanium tetrafluoride | 2.802 | 4.050 | -1.248 |
| O3 | Ozone | 1.845 | 3.079 | -1.234 |
| C2N2 | Cyanogen | 3.782 | 5.015 | -1.233 |
| CH3NO2 | Methane, nitro- | 3.603 | 4.800 | -1.196 |
| CH3NO2 | Methane, nitro- | 3.604 | 4.800 | -1.196 |
| C3F6 | hexafluoropropene | 4.666 | 5.838 | -1.173 |
| C2H6O2S | Dimethyl sulfone | 7.249 | 8.401 | -1.152 |
| NH3 | Ammonia | 0.971 | 2.103 | -1.132 |
| PH3 | Phosphine | 3.117 | 4.237 | -1.120 |
| SeF6 | Selenium hexafluoride | 4.224 | 5.320 | -1.095 |
| GeH4 | Germane | 3.688 | 4.770 | -1.082 |
| C2H4O | Ethylene oxide | 3.349 | 4.431 | -1.082 |
| CH3NH2 | methyl amine | 2.680 | 3.754 | -1.074 |
| CH3NH2 | methyl amine | 2.680 | 3.754 | -1.074 |
| CH3NH2 | methyl amine | 2.680 | 3.754 | -1.074 |
| CHF3 | Methane, trifluoro- | 1.762 | 2.801 | -1.038 |
| NO2 | Nitrogen dioxide | 1.882 | 2.910 | -1.029 |
| C3H8 | Propane | 4.919 | 5.921 | -1.003 |
| CH2F2 | Methane, difluoro- | 1.764 | 2.761 | -0.997 |
| HCOOH | Formic acid | 2.326 | 3.319 | -0.993 |
| B | Boron atom | 2.042 | 3.030 | -0.988 |
| N2O | Nitrous oxide | 2.017 | 2.998 | -0.980 |
| CH3OH | Methyl alcohol | 2.251 | 3.210 | -0.959 |
| B2H6 | Diborane | 4.172 | 5.115 | -0.944 |
| C2H6 | Ethane | 3.284 | 4.226 | -0.942 |
| CH3CN | Acetonitrile | 3.341 | 4.280 | -0.938 |
| HCOOH | Formic acid | 2.384 | 3.319 | -0.935 |
| NF3 | Nitrogen trifluoride | 1.893 | 2.810 | -0.916 |
| H2CO | Formaldehyde | 1.862 | 2.770 | -0.908 |
| HCN | Hydrogen cyanide | 1.692 | 2.593 | -0.902 |
| C3H2N2 | Malononitrile | 4.929 | 5.790 | -0.861 |
| C2H6 | Ethane | 3.366 | 4.226 | -0.860 |
| H2O | Water | 0.658 | 1.501 | -0.843 |
| H2O | Water | 0.658 | 1.501 | -0.843 |
| C2H5F | fluoroethane | 3.329 | 4.164 | -0.835 |
| CH3CHO | Acetaldehyde | 3.453 | 4.278 | -0.826 |
| CH3CHO | Acetaldehyde | 3.453 | 4.278 | -0.826 |
| SO2 | Sulfur dioxide | 3.106 | 3.882 | -0.777 |
| C | Carbon atom | 1.000 | 1.760 | -0.760 |
| C | Carbon atom | 1.000 | 1.760 | -0.760 |
| CH3F | Methyl fluoride | 1.782 | 2.540 | -0.758 |
| O2 | Oxygen diatomic | 0.830 | 1.562 | -0.732 |
| CO2 | Carbon dioxide | 1.790 | 2.507 | -0.718 |
| N | Nitrogen atom | 0.404 | 1.100 | -0.696 |
| B3N3H6 | borazine | 7.310 | 8.000 | -0.690 |
| FCN | Cyanogen fluoride | 1.887 | 2.550 | -0.663 |
| NO | Nitric oxide | 1.043 | 1.698 | -0.656 |
| NO | Nitric oxide | 1.043 | 1.698 | -0.656 |
| CH4 | Methane | 1.804 | 2.448 | -0.644 |
| O2 | Oxygen diatomic | 0.922 | 1.562 | -0.640 |
| F2SO | Thionyl Fluoride | 3.344 | 3.927 | -0.583 |
| CO | Carbon monoxide | 1.383 | 1.953 | -0.570 |
| O | Oxygen atom | 0.232 | 0.802 | -0.570 |
| F2 | Fluorine diatomic | 0.593 | 1.160 | -0.568 |
| N | Nitrogen atom | 0.563 | 1.100 | -0.537 |
| HF | Hydrogen fluoride | 0.284 | 0.800 | -0.517 |
| N2 | Nitrogen diatomic | 1.207 | 1.710 | -0.503 |
| N2 | Nitrogen diatomic | 1.207 | 1.710 | -0.503 |
| F | Fluorine atom | 0.094 | 0.557 | -0.463 |
| F | Fluorine atom | 0.094 | 0.557 | -0.463 |
| PF5 | Phosphorus pentafluoride | 3.225 | 3.650 | -0.425 |
| Ne | Neon atom | 0.035 | 0.381 | -0.346 |
| Ne | Neon atom | 0.035 | 0.381 | -0.346 |
| CO | Carbon monoxide | 1.615 | 1.953 | -0.338 |
| Be | Beryllium atom | 5.447 | 5.600 | -0.153 |
| Be | Beryllium atom | 5.447 | 5.600 | -0.153 |
| SF6 | Sulfur Hexafluoride | 4.339 | 4.490 | -0.151 |
| SF6 | Sulfur Hexafluoride | 4.339 | 4.490 | -0.151 |
| SO3 | Sulfur trioxide | 4.153 | 4.297 | -0.145 |
| Na | Sodium atom | 24.370 | 24.110 | 0.261 |
| C10H8 | Azulene | 15.803 | 15.520 | 0.283 |
| CaO | Calcium monoxide | 15.084 | 2.841 | 12.243 |
| CaO | Calcium monoxide | 15.084 | 2.841 | 12.243 |