|
III.G.11. |
Comparison of polarizabilities for LSDA/6-31+G**
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 8.550 | ||
| NaLi | lithium sodium | 31.224 | 39.999 | -8.776 |
| NaLi | lithium sodium | 31.224 | 39.999 | -8.776 |
| SiH3Cl | chlorosilane | 5.303 | 9.113 | -3.810 |
| ClF3 | Chlorine trifluoride | 3.898 | 7.483 | -3.585 |
| ClF3 | Chlorine trifluoride | 4.460 | 7.483 | -3.024 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 7.402 | 10.000 | -2.598 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 7.433 | 10.000 | -2.567 |
| CSe2 | Carbon diselenide | 9.143 | 11.269 | -2.127 |
| BeH2 | beryllium dihydride | 2.678 | 4.340 | -1.662 |
| BeH2 | beryllium dihydride | 2.678 | 4.340 | -1.662 |
| PBr3 | Phosphorus tribromide | 12.749 | 14.380 | -1.631 |
| PCl3 | Phosphorus trichloride | 9.010 | 10.634 | -1.624 |
| BCl3 | Borane, trichloro- | 7.126 | 8.700 | -1.574 |
| AsCl3 | Arsenous trichloride | 9.848 | 11.370 | -1.522 |
| Cl2 | Chlorine diatomic | 3.145 | 4.610 | -1.465 |
| Cl2 | Chlorine diatomic | 3.145 | 4.610 | -1.465 |
| HCCCl | Chloroacetylene | 4.624 | 6.070 | -1.446 |
| As4 | Arsenic tetramer | 15.940 | 17.293 | -1.353 |
| GeCl4 | Germanium Tetrachloride | 11.165 | 12.490 | -1.326 |
| SiCl4 | Silane, tetrachloro- | 10.037 | 11.269 | -1.232 |
| CH2CHCHCH2 | 1,3-Butadiene | 7.657 | 8.881 | -1.224 |
| H2Se | Hydrogen selenide | 3.560 | 4.770 | -1.210 |
| H2Se | Hydrogen selenide | 3.560 | 4.770 | -1.210 |
| Cl2CS | Thiophosgene | 8.366 | 9.573 | -1.207 |
| CH2Br2 | dibromomethane | 7.481 | 8.680 | -1.199 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.700 | 17.886 | -1.186 |
| AsH3 | Arsine | 4.287 | 5.468 | -1.181 |
| Br2 | Bromine diatomic | 5.265 | 6.431 | -1.167 |
| Br2 | Bromine diatomic | 5.265 | 6.431 | -1.167 |
| CH3Br | methyl bromide | 4.530 | 5.610 | -1.080 |
| C2H3Br | vinyl bromide | 6.520 | 7.590 | -1.070 |
| HBr | hydrogen bromide | 2.584 | 3.616 | -1.032 |
| HBr | hydrogen bromide | 2.584 | 3.616 | -1.032 |
| C2H4S | Thiirane | 5.934 | 6.910 | -0.976 |
| C2H4S | Thiirane | 5.934 | 6.910 | -0.976 |
| BrCN | Cyanogen bromide | 4.852 | 5.824 | -0.972 |
| BrCN | Cyanogen bromide | 4.852 | 5.824 | -0.972 |
| H2S | Hydrogen sulfide | 2.688 | 3.631 | -0.942 |
| H2S | Hydrogen sulfide | 2.688 | 3.631 | -0.942 |
| CH3Cl | Methyl chloride | 3.489 | 4.416 | -0.927 |
| HCl | Hydrogen chloride | 1.611 | 2.515 | -0.903 |
| HCl | Hydrogen chloride | 1.611 | 2.515 | -0.903 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.608 | 6.499 | -0.891 |
| CH3SCH3 | Dimethyl sulfide | 6.663 | 7.550 | -0.887 |
| Si2H6 | disilane | 8.539 | 9.410 | -0.871 |
| Si2H6 | disilane | 8.539 | 9.410 | -0.871 |
| SiH4 | Silane | 3.930 | 4.777 | -0.848 |
| SiH4 | Silane | 3.930 | 4.777 | -0.848 |
| OCS | Carbonyl sulfide | 4.249 | 5.090 | -0.841 |
| P4 | Phosphorus tetramer | 12.758 | 13.589 | -0.830 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.691 | 6.499 | -0.808 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.194 | 8.000 | -0.807 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 14.817 | 15.610 | -0.792 |
| BBr3 | Boron tribromide | 10.562 | 11.351 | -0.788 |
| C5H11Cl | Pentane, 1-chloro- | 11.214 | 12.000 | -0.786 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.645 | 8.401 | -0.756 |
| CH3CH2SH | ethanethiol | 6.648 | 7.380 | -0.731 |
| CH2FCl | fluorochloromethane | 3.815 | 4.509 | -0.695 |
| CH2ClCH2OH | 2-Chloroethanol | 6.200 | 6.880 | -0.681 |
| PH3 | Phosphine | 3.564 | 4.237 | -0.673 |
| PH3 | Phosphine | 3.564 | 4.237 | -0.673 |
| PF3 | Phosphorus trifluoride | 3.748 | 4.414 | -0.666 |
| N2O4 | Dinitrogen tetroxide | 5.858 | 6.495 | -0.637 |
| C2H5Br | Ethyl bromide | 6.681 | 7.280 | -0.600 |
| CH3CH2SH | ethanethiol | 6.781 | 7.380 | -0.598 |
| CH3CCH | propyne | 4.954 | 5.550 | -0.596 |
| O3 | Ozone | 2.493 | 3.079 | -0.586 |
| O3 | Ozone | 2.493 | 3.079 | -0.586 |
| C5H12 | Propane, 2,2-dimethyl- | 9.658 | 10.240 | -0.582 |
| CH3CH2CH2CN | Butanenitrile | 7.818 | 8.400 | -0.582 |
| CH2CO | Ketene | 3.857 | 4.400 | -0.543 |
| CH3SH | Methanethiol | 4.652 | 5.186 | -0.534 |
| C2H6O2S | Dimethyl sulfone | 7.892 | 8.401 | -0.509 |
| CHCCH2CH3 | 1-Butyne | 6.923 | 7.410 | -0.487 |
| CF3Br | Bromotrifluoromethane | 5.165 | 5.650 | -0.485 |
| C4H10O | Methyl propyl ether | 8.406 | 8.860 | -0.453 |
| C5H10 | Cyclopentane | 8.721 | 9.170 | -0.449 |
| C2N2 | Cyanogen | 4.584 | 5.015 | -0.431 |
| C2N2 | Cyanogen | 4.584 | 5.015 | -0.431 |
| H2O | Water | 1.083 | 1.501 | -0.418 |
| H2O | Water | 1.083 | 1.501 | -0.418 |
| NH2CH2CH2CH3 | 1-Propanamine | 7.283 | 7.700 | -0.416 |
| NH3 | Ammonia | 1.690 | 2.103 | -0.413 |
| NH3 | Ammonia | 1.690 | 2.103 | -0.413 |
| HCN | Hydrogen cyanide | 2.181 | 2.593 | -0.412 |
| H2CO | Formaldehyde | 2.362 | 2.770 | -0.407 |
| C9H20 | Nonane | 16.966 | 17.370 | -0.405 |
| CH3OH | Methyl alcohol | 2.810 | 3.210 | -0.400 |
| C2H6 | Ethane | 3.831 | 4.226 | -0.396 |
| HD | Deuterium hydride | 0.396 | 0.791 | -0.395 |
| H2 | Hydrogen diatomic | 0.396 | 0.787 | -0.391 |
| H2 | Hydrogen diatomic | 0.396 | 0.787 | -0.391 |
| N2O | Nitrous oxide | 2.607 | 2.998 | -0.390 |
| N2O | Nitrous oxide | 2.607 | 2.998 | -0.390 |
| D2 | Deuterium diatomic | 0.396 | 0.783 | -0.387 |
| NO2 | Nitrogen dioxide | 2.524 | 2.910 | -0.386 |
| NO2 | Nitrogen dioxide | 2.524 | 2.910 | -0.386 |
| B2H6 | Diborane | 4.733 | 5.115 | -0.382 |
| B2H6 | Diborane | 4.733 | 5.115 | -0.382 |
| CH3CH2CH2CH3 | Butane | 7.638 | 8.020 | -0.382 |
| C5H12O | Propane, 1-ethoxy- | 10.302 | 10.680 | -0.378 |
| C5H10 | 2-Pentene, (E)- | 9.467 | 9.839 | -0.372 |
| CH3CCCH3 | 2-Butyne | 7.143 | 7.480 | -0.337 |
| CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 9.558 | 9.879 | -0.321 |
| CH3CH2COOH | Propanoic Acid | 6.640 | 6.960 | -0.321 |
| C2H6 | Ethane | 3.907 | 4.226 | -0.319 |
| SO2 | Sulfur dioxide | 3.577 | 3.882 | -0.306 |
| CH3F | Methyl fluoride | 2.240 | 2.540 | -0.300 |
| CH3F | Methyl fluoride | 2.240 | 2.540 | -0.300 |
| C5H8O | Cyclopentanone | 8.961 | 9.250 | -0.288 |
| C4H10O | 1-Butanol | 8.294 | 8.570 | -0.276 |
| O2 | Oxygen diatomic | 1.294 | 1.562 | -0.268 |
| O2 | Oxygen diatomic | 1.294 | 1.562 | -0.268 |
| C10H22 | Decane | 18.846 | 19.100 | -0.254 |
| GeH4 | Germane | 4.536 | 4.770 | -0.234 |
| NO | Nitric oxide | 1.465 | 1.698 | -0.234 |
| NO | Nitric oxide | 1.465 | 1.698 | -0.234 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.826 | 8.049 | -0.223 |
| C6H5F | Fluorobenzene | 9.979 | 10.200 | -0.221 |
| BF3 | Borane, trifluoro- | 2.204 | 2.420 | -0.216 |
| HF | Hydrogen fluoride | 0.596 | 0.800 | -0.204 |
| HF | Hydrogen fluoride | 0.596 | 0.800 | -0.204 |
| CH3CN | Acetonitrile | 4.085 | 4.280 | -0.195 |
| C6H12 | hex-1-ene | 11.463 | 11.650 | -0.187 |
| NF3 | Nitrogen trifluoride | 2.630 | 2.810 | -0.179 |
| C6H10 | 1-Hexyne | 10.726 | 10.900 | -0.174 |
| F2 | Fluorine diatomic | 0.990 | 1.160 | -0.170 |
| F2 | Fluorine diatomic | 0.990 | 1.160 | -0.170 |
| C4H2 | Diacetylene | 6.644 | 6.811 | -0.166 |
| C4H2 | Diacetylene | 6.644 | 6.811 | -0.166 |
| HCOOH | Formic acid | 3.159 | 3.319 | -0.160 |
| SO3 | Sulfur trioxide | 4.140 | 4.297 | -0.157 |
| C4H6O2 | 2,3-Butanedione | 8.045 | 8.201 | -0.156 |
| CH3CHCHCH3 | 2-Butene, (E)- | 7.728 | 7.880 | -0.153 |
| CHONH2 | formamide | 3.927 | 4.080 | -0.152 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 4.397 | 4.549 | -0.152 |
| CHONH2 | formamide | 3.928 | 4.080 | -0.152 |
| CH2CHCH2CH3 | 1-Butene | 7.679 | 7.830 | -0.151 |
| C4H5N | Pyrrole | 7.789 | 7.940 | -0.151 |
| C4H10O | 2-Butanol, (.+/-.)- | 8.419 | 8.570 | -0.150 |
| C6H15N | triethylamine | 13.241 | 13.380 | -0.139 |
| C16H10 | Pyrene | 29.585 | 29.720 | -0.135 |
| CO | Carbon monoxide | 1.820 | 1.953 | -0.133 |
| CO | Carbon monoxide | 1.820 | 1.953 | -0.133 |
| H2+ | Hydrogen cation | 0.341 | 0.469 | -0.129 |
| H2+ | Hydrogen cation | 0.341 | 0.469 | -0.129 |
| CH2CCH2 | allene | 5.563 | 5.690 | -0.127 |
| CH2CCH2 | allene | 5.563 | 5.690 | -0.127 |
| C3H8 | Propane | 5.795 | 5.921 | -0.127 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 4.275 | 4.400 | -0.124 |
| N2 | Nitrogen diatomic | 1.589 | 1.710 | -0.122 |
| N2 | Nitrogen diatomic | 1.589 | 1.710 | -0.122 |
| N2 | Nitrogen diatomic | 1.589 | 1.710 | -0.122 |
| FCN | Cyanogen fluoride | 2.438 | 2.550 | -0.112 |
| C4H8O2 | Ethyl acetate | 8.509 | 8.620 | -0.111 |
| C3H7OC3H7 | di-n-propyl ether | 12.115 | 12.219 | -0.104 |
| C3H7OC3H7 | di-n-propyl ether | 12.133 | 12.219 | -0.086 |
| C3H4N2 | 1H-Imidazole | 7.014 | 7.090 | -0.076 |
| C4H4O2 | 2-Oxetanone, 4-methylene- | 7.929 | 8.000 | -0.071 |
| SiF4 | Silicon tetrafluoride | 3.249 | 3.319 | -0.071 |
| F2SO | Thionyl Fluoride | 3.862 | 3.927 | -0.065 |
| HCOOH | Formic acid | 3.260 | 3.319 | -0.060 |
| CF3CHF2 | pentafluoroethane | 4.567 | 4.623 | -0.057 |
| SeF6 | Selenium hexafluoride | 5.272 | 5.320 | -0.048 |
| GeF4 | Germanium tetrafluoride | 4.016 | 4.050 | -0.034 |
| CHOCHCHCH3 | 2-Butenal | 8.480 | 8.500 | -0.019 |
| C3H7ONO | Propyl nitrite | 8.497 | 8.500 | -0.003 |
| SF6 | Sulfur Hexafluoride | 4.488 | 4.490 | -0.002 |
| SF6 | Sulfur Hexafluoride | 4.488 | 4.490 | -0.002 |
| C3H7ONO | Propyl nitrite | 8.551 | 8.500 | 0.051 |
| CH3CHO | Acetaldehyde | 4.371 | 4.278 | 0.093 |
| C4H5N | (E)-2-Butenenitrile | 8.306 | 8.201 | 0.106 |
| C5H9N | Propanenitrile, 2,2-dimethyl- | 9.706 | 9.591 | 0.115 |
| C3H6O3 | 1,3,5-Trioxane | 7.171 | 7.020 | 0.151 |
| PF5 | Phosphorus pentafluoride | 3.827 | 3.650 | 0.177 |
| C6H4Cl2 | 1,3-dichlorobenzene | 13.949 | 13.729 | 0.220 |
| C3F6 | hexafluoropropene | 6.297 | 5.838 | 0.459 |
| Be | Beryllium atom | 6.397 | 5.600 | 0.797 |
| Be | Beryllium atom | 6.397 | 5.600 | 0.797 |
| B3N3H6 | borazine | 9.073 | 8.000 | 1.072 |
| C60 | Buckminsterfullerene | 80.749 | 79.000 | 1.749 |
| C24H12 | Coronene | 45.493 | 42.499 | 2.993 |
| C10H8 | Azulene | 19.090 | 15.520 | 3.570 |
| MgO | magnesium oxide | 7.060 | 1.750 | 5.309 |
| CaO | Calcium monoxide | 11.334 | 2.841 | 8.493 |
| CaO | Calcium monoxide | 11.334 | 2.841 | 8.493 |