|
III.G.11. |
Comparison of polarizabilities for PBE1PBE/6-311G*
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.423 | ||
| NaLi | lithium sodium | 33.462 | 39.999 | -6.538 |
| C60 | Buckminsterfullerene | 72.935 | 79.000 | -6.064 |
| ClF3 | Chlorine trifluoride | 2.927 | 7.483 | -4.556 |
| SiH3Cl | chlorosilane | 4.852 | 9.113 | -4.261 |
| ClF3 | Chlorine trifluoride | 3.523 | 7.483 | -3.960 |
| PBr3 | Phosphorus tribromide | 10.821 | 14.380 | -3.559 |
| C16H10 | Pyrene | 26.316 | 29.720 | -3.404 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.087 | 17.886 | -2.799 |
| AsCl3 | Arsenous trichloride | 8.728 | 11.370 | -2.642 |
| CH2Br2 | dibromomethane | 6.059 | 8.680 | -2.621 |
| CS2 | Carbon disulfide | 6.222 | 8.749 | -2.527 |
| CSe2 | Carbon diselenide | 8.762 | 11.269 | -2.507 |
| CCl4 | Carbon tetrachloride | 7.529 | 10.002 | -2.473 |
| Cl2CS | Thiophosgene | 7.139 | 9.573 | -2.434 |
| BCl3 | Borane, trichloro- | 6.306 | 8.700 | -2.394 |
| BBr3 | Boron tribromide | 8.984 | 11.351 | -2.367 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.545 | 8.881 | -2.336 |
| CH2Cl2 | Methylene chloride | 4.416 | 6.659 | -2.243 |
| Br2 | Bromine diatomic | 4.219 | 6.431 | -2.213 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.215 | 8.401 | -2.186 |
| CHCl3 | Chloroform | 5.949 | 8.129 | -2.180 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.453 | 15.610 | -2.156 |
| HCCCl | Chloroacetylene | 3.926 | 6.070 | -2.144 |
| Cl2 | Chlorine diatomic | 2.583 | 4.610 | -2.027 |
| C10H8 | naphthalene | 15.428 | 17.400 | -1.972 |
| P | Phosphorus atom | 1.736 | 3.630 | -1.894 |
| C6H5CHO | benzaldehyde | 10.915 | 12.800 | -1.885 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.134 | 8.000 | -1.867 |
| CF2Cl2 | difluorodichloromethane | 4.512 | 6.370 | -1.858 |
| BrCN | Cyanogen bromide | 3.995 | 5.824 | -1.828 |
| CH3Br | methyl bromide | 3.790 | 5.610 | -1.820 |
| C24H12 | Coronene | 40.711 | 42.499 | -1.789 |
| C9H20 | Nonane | 15.585 | 17.370 | -1.785 |
| C10H22 | Decane | 17.323 | 19.100 | -1.777 |
| CF3Br | Bromotrifluoromethane | 3.910 | 5.650 | -1.740 |
| BeH2 | beryllium dihydride | 2.610 | 4.340 | -1.730 |
| C6H15N | triethylamine | 11.671 | 13.380 | -1.708 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.810 | 6.499 | -1.690 |
| HBr | hydrogen bromide | 1.941 | 3.616 | -1.675 |
| C2H6O2S | Dimethyl sulfone | 6.728 | 8.401 | -1.673 |
| CH3SCH3 | Dimethyl sulfide | 5.879 | 7.550 | -1.671 |
| C2H4S | Thiirane | 5.249 | 6.910 | -1.661 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.844 | 6.499 | -1.656 |
| C6H4Cl2 | 1,3-dichlorobenzene | 12.078 | 13.729 | -1.651 |
| C2H5Br | Ethyl bromide | 5.702 | 7.280 | -1.578 |
| H2Se | Hydrogen selenide | 3.197 | 4.770 | -1.573 |
| CH2ClCH2OH | 2-Chloroethanol | 5.330 | 6.880 | -1.550 |
| CF3Cl | Methane, chlorotrifluoro- | 3.120 | 4.650 | -1.530 |
| CH3CH2SH | ethanethiol | 5.866 | 7.380 | -1.514 |
| OCS | Carbonyl sulfide | 3.611 | 5.090 | -1.480 |
| As4 | Arsenic tetramer | 15.829 | 17.293 | -1.465 |
| C4H5N | Pyrrole | 6.497 | 7.940 | -1.443 |
| CH3CH2CH2CN | Butanenitrile | 6.972 | 8.400 | -1.428 |
| C6H12 | hex-1-ene | 10.224 | 11.650 | -1.427 |
| CH3CH2SH | ethanethiol | 5.964 | 7.380 | -1.416 |
| H2S | Hydrogen sulfide | 2.226 | 3.631 | -1.405 |
| H2S | Hydrogen sulfide | 2.226 | 3.631 | -1.405 |
| C4H4O | Furan | 5.847 | 7.230 | -1.383 |
| CH3Cl | Methyl chloride | 3.035 | 4.416 | -1.381 |
| CH3Cl | Methyl chloride | 3.035 | 4.416 | -1.381 |
| CHCCH2CH3 | 1-Butyne | 6.045 | 7.410 | -1.365 |
| C5H10O | 3-Pentanone | 8.570 | 9.930 | -1.360 |
| C6H6 | Benzene | 8.610 | 9.959 | -1.349 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.644 | 7.969 | -1.326 |
| Si2H6 | disilane | 8.095 | 9.410 | -1.314 |
| C4H10O | Methyl propyl ether | 7.555 | 8.860 | -1.305 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.399 | 7.700 | -1.301 |
| C3H7OC3H7 | di-n-propyl ether | 10.933 | 12.219 | -1.287 |
| CH2CHCHO | Acrolein | 5.094 | 6.379 | -1.285 |
| C5H8O | Cyclopentanone | 7.965 | 9.250 | -1.284 |
| CH3CCH | propyne | 4.280 | 5.550 | -1.270 |
| CH3CH2COOH | Propanoic Acid | 5.700 | 6.960 | -1.261 |
| C3H4N2 | 1H-Imidazole | 5.836 | 7.090 | -1.254 |
| HCl | Hydrogen chloride | 1.266 | 2.515 | -1.248 |
| HCl | Hydrogen chloride | 1.267 | 2.515 | -1.248 |
| O3 | Ozone | 1.861 | 3.079 | -1.219 |
| SF6 | Sulfur Hexafluoride | 3.273 | 4.490 | -1.217 |
| CF3CHF2 | pentafluoroethane | 3.411 | 4.623 | -1.212 |
| C3H7OC3H7 | di-n-propyl ether | 11.030 | 12.219 | -1.190 |
| C3H7ONO | Propyl nitrite | 7.332 | 8.500 | -1.168 |
| CH2CO | Ketene | 3.236 | 4.400 | -1.164 |
| SeF6 | Selenium hexafluoride | 4.160 | 5.320 | -1.160 |
| AsH3 | Arsine | 4.326 | 5.468 | -1.142 |
| CH3SH | Methanethiol | 4.048 | 5.186 | -1.139 |
| CH3SH | Methanethiol | 4.048 | 5.186 | -1.138 |
| C4H8O2 | Ethyl acetate | 7.483 | 8.620 | -1.137 |
| CH2CHCHO | Acrolein | 5.252 | 6.379 | -1.127 |
| N2H4 | Hydrazine | 2.348 | 3.460 | -1.112 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.938 | 8.049 | -1.111 |
| C4H10O | 1-Butanol | 7.462 | 8.570 | -1.107 |
| C4H10O | Ethoxy ethane | 7.638 | 8.730 | -1.091 |
| C4H2 | Diacetylene | 5.725 | 6.811 | -1.086 |
| HCOOC2H5 | Ethyl formate | 5.805 | 6.880 | -1.076 |
| C2H2 | Acetylene | 2.412 | 3.487 | -1.074 |
| C2H2 | Acetylene | 2.412 | 3.487 | -1.074 |
| CH2CHCH2CH3 | 1-Butene | 6.770 | 7.830 | -1.060 |
| C3H6O3 | 1,3,5-Trioxane | 5.969 | 7.020 | -1.051 |
| SO2 | Sulfur dioxide | 2.835 | 3.882 | -1.047 |
| SO2 | Sulfur dioxide | 2.835 | 3.882 | -1.047 |
| CH3NO2 | Methane, nitro- | 3.763 | 4.800 | -1.037 |
| CH3OCH3 | Dimethyl ether | 4.129 | 5.160 | -1.031 |
| C2N2 | Cyanogen | 3.985 | 5.015 | -1.030 |
| CH3CH2CHO | Propanal | 5.323 | 6.350 | -1.027 |
| NF3 | Nitrogen trifluoride | 1.802 | 2.810 | -1.008 |
| CH3CH2CH2CH3 | Butane | 7.022 | 8.020 | -0.998 |
| SO3 | Sulfur trioxide | 3.300 | 4.297 | -0.998 |
| CHONH2 | formamide | 3.083 | 4.080 | -0.996 |
| CHONH2 | formamide | 3.083 | 4.080 | -0.996 |
| SiH4 | Silane | 3.785 | 4.777 | -0.993 |
| SiH4 | Silane | 3.785 | 4.777 | -0.992 |
| CH3CH2OH | Ethanol | 4.124 | 5.112 | -0.989 |
| GeF4 | Germanium tetrafluoride | 3.062 | 4.050 | -0.988 |
| C2H5CN | ethyl cyanide | 5.255 | 6.240 | -0.985 |
| F2SO | Thionyl Fluoride | 2.944 | 3.927 | -0.983 |
| C2H4 | Ethylene | 3.218 | 4.188 | -0.970 |
| C2H4 | Ethylene | 3.218 | 4.188 | -0.970 |
| NO2 | Nitrogen dioxide | 1.942 | 2.910 | -0.968 |
| NO2 | Nitrogen dioxide | 1.942 | 2.910 | -0.968 |
| CH2CHCH3 | Propene | 5.023 | 5.990 | -0.967 |
| CH2CHCH3 | Propene | 5.023 | 5.990 | -0.967 |
| C3F6 | hexafluoropropene | 4.887 | 5.838 | -0.951 |
| C3H6 | Cyclopropane | 4.707 | 5.640 | -0.933 |
| C3H6 | Cyclopropane | 4.707 | 5.640 | -0.933 |
| CH3COCH3 | Acetone | 5.347 | 6.270 | -0.923 |
| C2H4O | Ethylene oxide | 3.509 | 4.431 | -0.922 |
| PF5 | Phosphorus pentafluoride | 2.742 | 3.650 | -0.908 |
| CHF3 | Methane, trifluoro- | 1.898 | 2.801 | -0.902 |
| C3H7OH | 1-Propanol | 5.771 | 6.670 | -0.898 |
| N2O | Nitrous oxide | 2.119 | 2.998 | -0.879 |
| N2O | Nitrous oxide | 2.119 | 2.998 | -0.879 |
| CH2F2 | Methane, difluoro- | 1.894 | 2.761 | -0.867 |
| HCOOH | Formic acid | 2.474 | 3.319 | -0.845 |
| HCOOH | Formic acid | 2.475 | 3.319 | -0.845 |
| PH3 | Phosphine | 3.414 | 4.237 | -0.823 |
| PH3 | Phosphine | 3.415 | 4.237 | -0.822 |
| CH2CCH2 | allene | 4.881 | 5.690 | -0.809 |
| CH3OH | Methyl alcohol | 2.404 | 3.210 | -0.806 |
| CH3OH | Methyl alcohol | 2.404 | 3.210 | -0.806 |
| HCOOH | Formic acid | 2.515 | 3.319 | -0.804 |
| NH3 | Ammonia | 1.317 | 2.103 | -0.786 |
| NH3 | Ammonia | 1.318 | 2.103 | -0.785 |
| CH3NH2 | methyl amine | 2.973 | 3.754 | -0.780 |
| CH3NH2 | methyl amine | 2.974 | 3.754 | -0.780 |
| H2CO | Formaldehyde | 1.997 | 2.770 | -0.772 |
| H2CO | Formaldehyde | 1.998 | 2.770 | -0.772 |
| HCN | Hydrogen cyanide | 1.870 | 2.593 | -0.724 |
| HCN | Hydrogen cyanide | 1.870 | 2.593 | -0.723 |
| BF3 | Borane, trifluoro- | 1.697 | 2.420 | -0.723 |
| H2O | Water | 0.783 | 1.501 | -0.718 |
| H2O | Water | 0.783 | 1.501 | -0.718 |
| CH3CN | Acetonitrile | 3.579 | 4.280 | -0.700 |
| O2 | Oxygen diatomic | 0.888 | 1.562 | -0.674 |
| CO2 | Carbon dioxide | 1.854 | 2.507 | -0.654 |
| CO2 | Carbon dioxide | 1.854 | 2.507 | -0.654 |
| C2H6 | Ethane | 3.577 | 4.226 | -0.649 |
| CH3F | Methyl fluoride | 1.912 | 2.540 | -0.628 |
| CH3F | Methyl fluoride | 1.912 | 2.540 | -0.628 |
| O2 | Oxygen diatomic | 0.970 | 1.562 | -0.592 |
| O2 | Oxygen diatomic | 0.970 | 1.562 | -0.592 |
| NO | Nitric oxide | 1.107 | 1.698 | -0.591 |
| NO | Nitric oxide | 1.107 | 1.698 | -0.591 |
| C3H8 | Propane | 5.341 | 5.921 | -0.580 |
| C3H8 | Propane | 5.341 | 5.921 | -0.580 |
| C2H6 | Ethane | 3.648 | 4.226 | -0.578 |
| C2H6 | Ethane | 3.648 | 4.226 | -0.578 |
| C2H6 | Ethane | 3.648 | 4.226 | -0.578 |
| CH3CHO | Acetaldehyde | 3.739 | 4.278 | -0.539 |
| B2H6 | Diborane | 4.598 | 5.115 | -0.518 |
| B2H6 | Diborane | 4.598 | 5.115 | -0.518 |
| F2 | Fluorine diatomic | 0.648 | 1.160 | -0.513 |
| CH4 | Methane | 1.960 | 2.448 | -0.488 |
| CH4 | Methane | 1.960 | 2.448 | -0.488 |
| CO | Carbon monoxide | 1.506 | 1.953 | -0.448 |
| HF | Hydrogen fluoride | 0.361 | 0.800 | -0.439 |
| N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
| N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
| N2 | Nitrogen diatomic | 1.280 | 1.710 | -0.430 |
| GeH4 | Germane | 4.479 | 4.770 | -0.291 |
| GeH4 | Germane | 4.481 | 4.770 | -0.289 |
| N2 | Nitrogen diatomic | 1.960 | 1.710 | 0.250 |
| C10H8 | Azulene | 16.914 | 15.520 | 1.394 |
| CaO | Calcium monoxide | 6.265 | 2.841 | 3.424 |
| K | Potassium atom | 51.871 | 43.400 | 8.471 |