|
III.G.11. |
Comparison of polarizabilities for B3PW91/6-31G*
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.071 | ||
| C60 | Buckminsterfullerene | 69.451 | 79.000 | -9.549 |
| NaLi | lithium sodium | 33.711 | 39.999 | -6.289 |
| NaLi | lithium sodium | 33.711 | 39.999 | -6.289 |
| SiH3Cl | chlorosilane | 4.465 | 9.113 | -4.648 |
| C16H10 | Pyrene | 25.215 | 29.720 | -4.505 |
| ClF3 | Chlorine trifluoride | 3.024 | 7.483 | -4.460 |
| ClF3 | Chlorine trifluoride | 3.543 | 7.483 | -3.940 |
| C14H10 | Anthracene | 22.844 | 26.700 | -3.856 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.202 | 10.000 | -3.798 |
| Li | Lithium atom | 20.575 | 24.330 | -3.755 |
| Li | Lithium atom | 20.575 | 24.330 | -3.755 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.268 | 10.000 | -3.732 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.161 | 17.886 | -3.725 |
| TiCl4 | Titanium tetrachloride | 11.419 | 15.001 | -3.582 |
| PBr3 | Phosphorus tribromide | 11.082 | 14.380 | -3.298 |
| C24H12 | Coronene | 39.309 | 42.499 | -3.190 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.507 | 15.610 | -3.103 |
| CSe2 | Carbon diselenide | 8.329 | 11.269 | -2.940 |
| CHBr3 | bromoform | 8.915 | 11.840 | -2.925 |
| GeCl4 | Germanium Tetrachloride | 9.608 | 12.490 | -2.883 |
| C10H22 | Decane | 16.282 | 19.100 | -2.818 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | 7.453 | 10.260 | -2.807 |
| AsCl3 | Arsenous trichloride | 8.568 | 11.370 | -2.802 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.094 | 8.881 | -2.787 |
| C10H8 | naphthalene | 14.629 | 17.400 | -2.771 |
| BCl3 | Borane, trichloro- | 5.969 | 8.700 | -2.731 |
| C9H20 | Nonane | 14.640 | 17.370 | -2.730 |
| CCl3CHO | trichloroacetaldehyde | 7.855 | 10.500 | -2.645 |
| Cl2CS | Thiophosgene | 7.016 | 9.573 | -2.556 |
| C6H15N | triethylamine | 10.836 | 13.380 | -2.544 |
| CS2 | Carbon disulfide | 6.231 | 8.749 | -2.518 |
| C6H5OCH3 | Anisole | 10.601 | 13.100 | -2.498 |
| As4 | Arsenic tetramer | 14.884 | 17.293 | -2.409 |
| C6H5CHCH2 | Styrene | 12.019 | 14.409 | -2.390 |
| C6H5CHO | benzaldehyde | 10.413 | 12.800 | -2.388 |
| HCCCl | Chloroacetylene | 3.719 | 6.070 | -2.350 |
| CH2Br2 | dibromomethane | 6.355 | 8.680 | -2.325 |
| CH2Br2 | dibromomethane | 6.355 | 8.680 | -2.325 |
| CH3CHBrCH3 | i-propyl bromide | 7.277 | 9.600 | -2.323 |
| CH2Cl2 | Methylene chloride | 4.342 | 6.659 | -2.318 |
| BBr3 | Boron tribromide | 9.044 | 11.351 | -2.307 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.107 | 8.401 | -2.293 |
| C2H3Br | vinyl bromide | 5.355 | 7.590 | -2.235 |
| C8H18 | Octane | 13.004 | 15.239 | -2.235 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.532 | 13.729 | -2.198 |
| C6H5OH | phenol | 8.784 | 10.909 | -2.126 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.888 | 8.000 | -2.113 |
| C6H5Cl | chlorobenzene | 9.753 | 11.861 | -2.107 |
| C6H5NH2 | aniline | 9.480 | 11.581 | -2.101 |
| C6H12 | hex-1-ene | 9.563 | 11.650 | -2.088 |
| CHFCl2 | fluorodichloromethane | 4.524 | 6.611 | -2.086 |
| Si2H6 | disilane | 7.346 | 9.410 | -2.064 |
| C6H5F | Fluorobenzene | 8.159 | 10.200 | -2.041 |
| C6H12 | Cyclohexane | 8.969 | 11.000 | -2.031 |
| BeH2 | beryllium dihydride | 2.318 | 4.340 | -2.022 |
| C7H16 | heptane | 11.373 | 13.371 | -1.998 |
| C6H5CH3 | toluene | 9.902 | 11.861 | -1.958 |
| C2H6O2S | Dimethyl sulfone | 6.445 | 8.401 | -1.956 |
| C10H16 | adamantane | 13.995 | 15.930 | -1.934 |
| C3H7OC3H7 | di-n-propyl ether | 10.286 | 12.219 | -1.933 |
| CH3SCH3 | Dimethyl sulfide | 5.618 | 7.550 | -1.932 |
| Cl2 | Chlorine diatomic | 2.684 | 4.610 | -1.926 |
| C6H4O2 | parabenzoquinone | 9.317 | 11.229 | -1.913 |
| C4H5N | Pyrrole | 6.031 | 7.940 | -1.908 |
| C6H10O | cyclohexanone | 9.167 | 11.061 | -1.894 |
| C12H10 | biphenyl | 17.777 | 19.640 | -1.863 |
| C2H4S | Thiirane | 5.062 | 6.910 | -1.848 |
| CH3CH2SH | ethanethiol | 5.536 | 7.380 | -1.843 |
| C3H7OC3H7 | di-n-propyl ether | 10.384 | 12.219 | -1.835 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.670 | 6.499 | -1.830 |
| C5H10O | 3-Pentanone | 8.109 | 9.930 | -1.821 |
| CH2CHCH2CH2CH3 | 1-pentene | 7.833 | 9.650 | -1.816 |
| C2H8N2 | Ethylenediamine | 5.392 | 7.200 | -1.809 |
| CH3CH2SH | ethanethiol | 5.575 | 7.380 | -1.805 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.702 | 6.499 | -1.797 |
| P | Phosphorus atom | 1.835 | 3.630 | -1.795 |
| CH3CH2CH2Br | n-propyl bromide | 7.288 | 9.070 | -1.782 |
| CHCCH2CH3 | 1-Butyne | 5.630 | 7.410 | -1.780 |
| CH3CH2CH2CN | Butanenitrile | 6.623 | 8.400 | -1.777 |
| C3H8O2 | Methane, dimethoxy- | 5.925 | 7.700 | -1.775 |
| C5H11N | Piperidine | 8.558 | 10.320 | -1.762 |
| CF2Cl2 | difluorodichloromethane | 4.610 | 6.370 | -1.761 |
| CH2ClCH2OH | 2-Chloroethanol | 5.120 | 6.880 | -1.760 |
| N2O4 | Dinitrogen tetroxide | 4.739 | 6.495 | -1.756 |
| C4H4O | Furan | 5.481 | 7.230 | -1.749 |
| C4H10O | Methyl propyl ether | 7.131 | 8.860 | -1.729 |
| Br2 | Bromine diatomic | 4.704 | 6.431 | -1.727 |
| Br2 | Bromine diatomic | 4.704 | 6.431 | -1.727 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.973 | 7.700 | -1.727 |
| CH2CHCH2CH2CH3 | 1-pentene | 7.929 | 9.650 | -1.721 |
| C5H11N | Piperidine | 8.610 | 10.320 | -1.709 |
| C5H8O | Cyclopentanone | 7.553 | 9.250 | -1.697 |
| BrCN | Cyanogen bromide | 4.127 | 5.824 | -1.696 |
| BrCN | Cyanogen bromide | 4.127 | 5.824 | -1.696 |
| C5H10 | Cyclopentane | 7.476 | 9.170 | -1.694 |
| CH3Br | methyl bromide | 3.932 | 5.610 | -1.678 |
| CH3Br | methyl bromide | 3.932 | 5.610 | -1.678 |
| H2Se | Hydrogen selenide | 3.096 | 4.770 | -1.674 |
| H2Se | Hydrogen selenide | 3.096 | 4.770 | -1.674 |
| C2H5Br | Ethyl bromide | 5.629 | 7.280 | -1.651 |
| C2H5Br | Ethyl bromide | 5.629 | 7.280 | -1.651 |
| CH3COCH2CH3 | 2-Butanone | 6.561 | 8.190 | -1.629 |
| C3H4N2 | 1H-Imidazole | 5.475 | 7.090 | -1.615 |
| C3H8O2 | Methane, dimethoxy- | 6.105 | 7.700 | -1.594 |
| C4H6O2 | 2,3-Butanedione | 6.630 | 8.201 | -1.570 |
| CH3CCH | propyne | 3.988 | 5.550 | -1.562 |
| CH2CHCHO | Acrolein | 4.826 | 6.379 | -1.553 |
| C3H7NO | dimethylformamide | 6.263 | 7.809 | -1.547 |
| C3H7NO | dimethylformamide | 6.263 | 7.809 | -1.547 |
| CH2CHCH2CH3 | 1-Butene | 6.297 | 7.830 | -1.533 |
| CH2CHCH2CH3 | 1-Butene | 6.297 | 7.830 | -1.533 |
| C4H10O | 1-Butanol | 7.041 | 8.570 | -1.529 |
| CH3CH2COOH | Propanoic Acid | 5.441 | 6.960 | -1.520 |
| CH3CH2CH2CH3 | Butane | 6.501 | 8.020 | -1.518 |
| C4H2 | Diacetylene | 5.298 | 6.811 | -1.513 |
| C4H2 | Diacetylene | 5.298 | 6.811 | -1.513 |
| CH3CH(CH3)CH3 | Isobutane | 6.518 | 8.009 | -1.491 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.571 | 8.049 | -1.478 |
| C4H8O2 | Ethyl acetate | 7.144 | 8.620 | -1.476 |
| AsH3 | Arsine | 3.995 | 5.468 | -1.473 |
| AsH3 | Arsine | 3.995 | 5.468 | -1.473 |
| CH3CH2CH2CH3 | Butane | 6.550 | 8.020 | -1.469 |
| H2S | Hydrogen sulfide | 2.170 | 3.631 | -1.460 |
| CH3Cl | Methyl chloride | 2.970 | 4.416 | -1.446 |
| CF3Br | Bromotrifluoromethane | 4.205 | 5.650 | -1.446 |
| CF3Br | Bromotrifluoromethane | 4.205 | 5.650 | -1.446 |
| SiH4 | Silane | 3.346 | 4.777 | -1.432 |
| C3H7ONO | Propyl nitrite | 7.074 | 8.500 | -1.426 |
| OCS | Carbonyl sulfide | 3.672 | 5.090 | -1.418 |
| CH2CHCHO | Acrolein | 4.972 | 6.379 | -1.407 |
| CH2CHCHO | Acrolein | 4.972 | 6.379 | -1.407 |
| C3F8 | perfluoropropane | 5.120 | 6.525 | -1.404 |
| CF3Cl | Methane, chlorotrifluoro- | 3.252 | 4.650 | -1.398 |
| HBr | hydrogen bromide | 2.224 | 3.616 | -1.392 |
| HBr | hydrogen bromide | 2.224 | 3.616 | -1.392 |
| CH2FCl | fluorochloromethane | 3.122 | 4.509 | -1.387 |
| CH2CO | Ketene | 3.037 | 4.400 | -1.363 |
| C3H7ONO | Propyl nitrite | 7.147 | 8.500 | -1.353 |
| Cl | Chlorine atom | 0.832 | 2.180 | -1.348 |
| Cl | Chlorine atom | 0.832 | 2.180 | -1.348 |
| CH2CHCH3 | Propene | 4.665 | 5.990 | -1.324 |
| C3H5Cl | 1-Propene, 3-chloro- | 6.085 | 7.400 | -1.315 |
| CH3CH2CHO | Propanal | 5.038 | 6.350 | -1.311 |
| HCOOC2H5 | Ethyl formate | 5.578 | 6.880 | -1.303 |
| CH3SH | Methanethiol | 3.895 | 5.186 | -1.291 |
| HCl | Hydrogen chloride | 1.257 | 2.515 | -1.257 |
| HCl | Hydrogen chloride | 1.257 | 2.515 | -1.257 |
| C2H5CN | ethyl cyanide | 5.002 | 6.240 | -1.238 |
| N2H4 | Hydrazine | 2.226 | 3.460 | -1.234 |
| C2H4 | Ethylene | 2.955 | 4.188 | -1.232 |
| CHF2Cl | difluorochloromethane | 3.218 | 4.440 | -1.221 |
| C3H7OH | 1-Propanol | 5.450 | 6.670 | -1.220 |
| C3H7OH | 1-Propanol | 5.457 | 6.670 | -1.213 |
| SeF6 | Selenium hexafluoride | 4.112 | 5.320 | -1.208 |
| PH3 | Phosphine | 3.057 | 4.237 | -1.180 |
| CH2CCH2 | allene | 4.528 | 5.690 | -1.162 |
| CHONH2 | formamide | 2.934 | 4.080 | -1.146 |
| CHONH2 | formamide | 2.934 | 4.080 | -1.146 |
| O3 | Ozone | 1.937 | 3.079 | -1.142 |
| C2N2 | Cyanogen | 3.878 | 5.015 | -1.137 |
| CH3NO2 | Methane, nitro- | 3.689 | 4.800 | -1.111 |
| CH3NO2 | Methane, nitro- | 3.689 | 4.800 | -1.111 |
| C2F6 | hexafluoroethane | 3.558 | 4.668 | -1.110 |
| CF3CHF2 | pentafluoroethane | 3.521 | 4.623 | -1.102 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.485 | 4.549 | -1.065 |
| Ar | Argon atom | 0.605 | 1.664 | -1.059 |
| C2H4O | Ethylene oxide | 3.380 | 4.431 | -1.051 |
| SO2 | Sulfur dioxide | 2.865 | 3.882 | -1.017 |
| B | Boron atom | 2.025 | 3.030 | -1.005 |
| SO3 | Sulfur trioxide | 3.338 | 4.297 | -0.959 |
| SF6 | Sulfur Hexafluoride | 3.539 | 4.490 | -0.951 |
| SF6 | Sulfur Hexafluoride | 3.539 | 4.490 | -0.951 |
| C3H8 | Propane | 4.973 | 5.921 | -0.948 |
| B2H6 | Diborane | 4.174 | 5.115 | -0.941 |
| CH3NH2 | methyl amine | 2.818 | 3.754 | -0.935 |
| CH3NH2 | methyl amine | 2.818 | 3.754 | -0.935 |
| CH3NH2 | methyl amine | 2.818 | 3.754 | -0.935 |
| NO2 | Nitrogen dioxide | 1.981 | 2.910 | -0.929 |
| HCOOH | Formic acid | 2.407 | 3.319 | -0.912 |
| F2SO | Thionyl Fluoride | 3.021 | 3.927 | -0.906 |
| N2O | Nitrous oxide | 2.104 | 2.998 | -0.894 |
| C2H6 | Ethane | 3.339 | 4.226 | -0.888 |
| NH3 | Ammonia | 1.215 | 2.103 | -0.888 |
| CH3OH | Methyl alcohol | 2.324 | 3.210 | -0.885 |
| CH3CN | Acetonitrile | 3.417 | 4.280 | -0.862 |
| HCOOH | Formic acid | 2.458 | 3.319 | -0.861 |
| GeF4 | Germanium tetrafluoride | 3.194 | 4.050 | -0.856 |
| C3F6 | hexafluoropropene | 4.983 | 5.838 | -0.856 |
| GeF4 | Germanium tetrafluoride | 3.195 | 4.050 | -0.854 |
| HCN | Hydrogen cyanide | 1.752 | 2.593 | -0.841 |
| NF3 | Nitrogen trifluoride | 1.973 | 2.810 | -0.837 |
| H2CO | Formaldehyde | 1.945 | 2.770 | -0.824 |
| CHF3 | Methane, trifluoro- | 1.983 | 2.801 | -0.818 |
| C2H6 | Ethane | 3.411 | 4.226 | -0.815 |
| CH2F2 | Methane, difluoro- | 1.945 | 2.761 | -0.815 |
| C | Carbon atom | 1.008 | 1.760 | -0.752 |
| C | Carbon atom | 1.008 | 1.760 | -0.752 |
| CH3CHO | Acetaldehyde | 3.531 | 4.278 | -0.748 |
| CH3CHO | Acetaldehyde | 3.531 | 4.278 | -0.748 |
| H2O | Water | 0.759 | 1.501 | -0.742 |
| H2O | Water | 0.759 | 1.501 | -0.742 |
| C3H2N2 | Malononitrile | 5.056 | 5.790 | -0.734 |
| C2H5F | fluoroethane | 3.453 | 4.164 | -0.711 |
| PF5 | Phosphorus pentafluoride | 2.962 | 3.650 | -0.688 |
| CO2 | Carbon dioxide | 1.852 | 2.507 | -0.655 |
| CH3F | Methyl fluoride | 1.902 | 2.540 | -0.638 |
| CH4 | Methane | 1.840 | 2.448 | -0.608 |
| N | Nitrogen atom | 0.503 | 1.100 | -0.597 |
| O2 | Oxygen diatomic | 0.967 | 1.562 | -0.595 |
| FCN | Cyanogen fluoride | 1.968 | 2.550 | -0.582 |
| GeH4 | Germane | 4.199 | 4.770 | -0.571 |
| NO | Nitric oxide | 1.130 | 1.698 | -0.568 |
| NO | Nitric oxide | 1.130 | 1.698 | -0.568 |
| CO | Carbon monoxide | 1.420 | 1.953 | -0.533 |
| O2 | Oxygen diatomic | 1.035 | 1.562 | -0.527 |
| B3N3H6 | borazine | 7.492 | 8.000 | -0.508 |
| N | Nitrogen atom | 0.607 | 1.100 | -0.493 |
| O | Oxygen atom | 0.354 | 0.802 | -0.448 |
| N2 | Nitrogen diatomic | 1.273 | 1.710 | -0.437 |
| N2 | Nitrogen diatomic | 1.273 | 1.710 | -0.437 |
| F2 | Fluorine diatomic | 0.777 | 1.160 | -0.383 |
| HF | Hydrogen fluoride | 0.419 | 0.800 | -0.382 |
| CO | Carbon monoxide | 1.573 | 1.953 | -0.380 |
| F | Fluorine atom | 0.249 | 0.557 | -0.308 |
| F | Fluorine atom | 0.249 | 0.557 | -0.308 |
| Ne | Neon atom | 0.183 | 0.381 | -0.198 |
| Ne | Neon atom | 0.183 | 0.381 | -0.198 |
| Be | Beryllium atom | 5.429 | 5.600 | -0.171 |
| Be | Beryllium atom | 5.429 | 5.600 | -0.171 |
| N2 | Nitrogen diatomic | 1.794 | 1.710 | 0.084 |
| Na | Sodium atom | 24.258 | 24.110 | 0.148 |
| C10H8 | Azulene | 16.039 | 15.520 | 0.519 |
| CaO | Calcium monoxide | 12.392 | 2.841 | 9.551 |
| CaO | Calcium monoxide | 12.392 | 2.841 | 9.551 |