|
III.G.11. |
Comparison of polarizabilities for M06-2X/6-311G**
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.426 | ||
| K | Potassium atom | 29.135 | 43.400 | -14.265 |
| NaLi | lithium sodium | 30.531 | 39.999 | -9.469 |
| C60 | Buckminsterfullerene | 71.487 | 79.000 | -7.513 |
| ClF3 | Chlorine trifluoride | 2.852 | 7.483 | -4.631 |
| SiH3Cl | chlorosilane | 4.854 | 9.113 | -4.259 |
| ClF3 | Chlorine trifluoride | 3.537 | 7.483 | -3.946 |
| C16H10 | Pyrene | 25.799 | 29.720 | -3.921 |
| PBr3 | Phosphorus tribromide | 10.633 | 14.380 | -3.747 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.969 | 17.886 | -2.917 |
| C24H12 | Coronene | 39.703 | 42.499 | -2.797 |
| CSe2 | Carbon diselenide | 8.588 | 11.269 | -2.682 |
| CH2Br2 | dibromomethane | 6.054 | 8.680 | -2.626 |
| AsCl3 | Arsenous trichloride | 8.750 | 11.370 | -2.620 |
| GeCl4 | Germanium Tetrachloride | 9.950 | 12.490 | -2.540 |
| BBr3 | Boron tribromide | 8.831 | 11.351 | -2.520 |
| CCl4 | Carbon tetrachloride | 7.531 | 10.002 | -2.472 |
| CCl3CHO | trichloroacetaldehyde | 8.033 | 10.500 | -2.467 |
| CS2 | Carbon disulfide | 6.299 | 8.749 | -2.450 |
| Cl2CS | Thiophosgene | 7.153 | 9.573 | -2.419 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.478 | 8.881 | -2.403 |
| BCl3 | Borane, trichloro- | 6.306 | 8.700 | -2.394 |
| CH2Cl2 | Methylene chloride | 4.471 | 6.659 | -2.188 |
| Br2 | Bromine diatomic | 4.248 | 6.431 | -2.183 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.235 | 8.401 | -2.165 |
| CHCl3 | Chloroform | 5.975 | 8.129 | -2.154 |
| C10H8 | naphthalene | 15.256 | 17.400 | -2.144 |
| HCCCl | Chloroacetylene | 3.944 | 6.070 | -2.126 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.492 | 15.610 | -2.118 |
| CH3CHBrCH3 | i-propyl bromide | 7.569 | 9.600 | -2.031 |
| C6H5CHO | benzaldehyde | 10.797 | 12.800 | -2.003 |
| Cl2 | Chlorine diatomic | 2.640 | 4.610 | -1.970 |
| BrCN | Cyanogen bromide | 3.930 | 5.824 | -1.893 |
| CF2Cl2 | difluorodichloromethane | 4.497 | 6.370 | -1.874 |
| BeH2 | beryllium dihydride | 2.524 | 4.340 | -1.816 |
| P | Phosphorus atom | 1.817 | 3.630 | -1.813 |
| CF3Br | Bromotrifluoromethane | 3.849 | 5.650 | -1.801 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.210 | 8.000 | -1.791 |
| CH3Br | methyl bromide | 3.829 | 5.610 | -1.781 |
| C10H22 | Decane | 17.364 | 19.100 | -1.735 |
| C6H15N | triethylamine | 11.654 | 13.380 | -1.725 |
| C9H20 | Nonane | 15.684 | 17.370 | -1.686 |
| HBr | hydrogen bromide | 1.940 | 3.616 | -1.676 |
| C2H6O2S | Dimethyl sulfone | 6.738 | 8.401 | -1.662 |
| C6H4Cl2 | 1,3-dichlorobenzene | 12.081 | 13.729 | -1.648 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.860 | 6.499 | -1.640 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.883 | 6.499 | -1.617 |
| H2Se | Hydrogen selenide | 3.168 | 4.770 | -1.602 |
| C2H4S | Thiirane | 5.313 | 6.910 | -1.597 |
| CH3SCH3 | Dimethyl sulfide | 5.968 | 7.550 | -1.582 |
| CH3CH2CH2Br | n-propyl bromide | 7.498 | 9.070 | -1.572 |
| CF3Cl | Methane, chlorotrifluoro- | 3.090 | 4.650 | -1.560 |
| C2H5Br | Ethyl bromide | 5.731 | 7.280 | -1.549 |
| OCS | Carbonyl sulfide | 3.618 | 5.090 | -1.472 |
| CH2ClCH2OH | 2-Chloroethanol | 5.412 | 6.880 | -1.469 |
| As4 | Arsenic tetramer | 15.837 | 17.293 | -1.456 |
| CH3CH2CH2CN | Butanenitrile | 6.951 | 8.400 | -1.449 |
| C4H5N | Pyrrole | 6.518 | 7.940 | -1.422 |
| C6H12 | hex-1-ene | 10.245 | 11.650 | -1.405 |
| CH3CH2SH | ethanethiol | 5.976 | 7.380 | -1.404 |
| SeF6 | Selenium hexafluoride | 3.926 | 5.320 | -1.394 |
| C4H4O | Furan | 5.866 | 7.230 | -1.364 |
| CHCCH2CH3 | 1-Butyne | 6.048 | 7.410 | -1.362 |
| C5H10O | 3-Pentanone | 8.573 | 9.930 | -1.357 |
| CH2CHCHO | Acrolein | 5.042 | 6.379 | -1.337 |
| SF6 | Sulfur Hexafluoride | 3.153 | 4.490 | -1.337 |
| C6H6 | Benzene | 8.626 | 9.959 | -1.333 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.637 | 7.969 | -1.333 |
| H2S | Hydrogen sulfide | 2.310 | 3.631 | -1.320 |
| C5H8O | Cyclopentanone | 7.931 | 9.250 | -1.319 |
| CH3CH2SH | ethanethiol | 6.061 | 7.380 | -1.318 |
| CH3Cl | Methyl chloride | 3.098 | 4.416 | -1.317 |
| CH3Cl | Methyl chloride | 3.102 | 4.416 | -1.313 |
| H2S | Hydrogen sulfide | 2.323 | 3.631 | -1.308 |
| C4H10O | Methyl propyl ether | 7.566 | 8.860 | -1.294 |
| C3H7OC3H7 | di-n-propyl ether | 10.935 | 12.219 | -1.284 |
| CF3CHF2 | pentafluoroethane | 3.344 | 4.623 | -1.279 |
| C3H7ONO | Propyl nitrite | 7.228 | 8.500 | -1.272 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.430 | 7.700 | -1.270 |
| CH3CH2COOH | Propanoic Acid | 5.695 | 6.960 | -1.265 |
| C3H4N2 | 1H-Imidazole | 5.826 | 7.090 | -1.264 |
| CH3CCH | propyne | 4.296 | 5.550 | -1.254 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.397 | 9.650 | -1.253 |
| Si2H6 | disilane | 8.170 | 9.410 | -1.239 |
| HCl | Hydrogen chloride | 1.330 | 2.515 | -1.184 |
| O3 | Ozone | 1.897 | 3.079 | -1.182 |
| HCl | Hydrogen chloride | 1.336 | 2.515 | -1.179 |
| GeF4 | Germanium tetrafluoride | 2.875 | 4.050 | -1.175 |
| C4H2 | Diacetylene | 5.637 | 6.811 | -1.174 |
| CH2CHCHO | Acrolein | 5.207 | 6.379 | -1.173 |
| C3H7OC3H7 | di-n-propyl ether | 11.055 | 12.219 | -1.165 |
| C4H8O2 | Ethyl acetate | 7.460 | 8.620 | -1.160 |
| CH2CO | Ketene | 3.248 | 4.400 | -1.152 |
| C2N2 | Cyanogen | 3.873 | 5.015 | -1.141 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.925 | 8.049 | -1.125 |
| HCOOC2H5 | Ethyl formate | 5.767 | 6.880 | -1.113 |
| AsH3 | Arsine | 4.367 | 5.468 | -1.101 |
| C4H10O | Ethoxy ethane | 7.633 | 8.730 | -1.097 |
| SO2 | Sulfur dioxide | 2.796 | 3.882 | -1.087 |
| C3H6O3 | 1,3,5-Trioxane | 5.936 | 7.020 | -1.083 |
| SO2 | Sulfur dioxide | 2.802 | 3.882 | -1.081 |
| SO3 | Sulfur trioxide | 3.221 | 4.297 | -1.076 |
| C3F6 | hexafluoropropene | 4.765 | 5.838 | -1.073 |
| C4H10O | 1-Butanol | 7.505 | 8.570 | -1.065 |
| NF3 | Nitrogen trifluoride | 1.750 | 2.810 | -1.060 |
| CH3CH2CHO | Propanal | 5.291 | 6.350 | -1.058 |
| CH2CHCH2CH3 | 1-Butene | 6.773 | 7.830 | -1.058 |
| F2SO | Thionyl Fluoride | 2.874 | 3.927 | -1.053 |
| CH3SH | Methanethiol | 4.146 | 5.186 | -1.041 |
| C2H2 | Acetylene | 2.450 | 3.487 | -1.037 |
| C2H2 | Acetylene | 2.453 | 3.487 | -1.034 |
| CH3NO2 | Methane, nitro- | 3.773 | 4.800 | -1.027 |
| CH3SH | Methanethiol | 4.160 | 5.186 | -1.026 |
| CH3OCH3 | Dimethyl ether | 4.135 | 5.160 | -1.025 |
| PF5 | Phosphorus pentafluoride | 2.629 | 3.650 | -1.021 |
| N2H4 | Hydrazine | 2.442 | 3.460 | -1.018 |
| CHONH2 | formamide | 3.073 | 4.080 | -1.006 |
| CHONH2 | formamide | 3.076 | 4.080 | -1.003 |
| C2H5CN | ethyl cyanide | 5.254 | 6.240 | -0.986 |
| SiH4 | Silane | 3.802 | 4.777 | -0.976 |
| SiH4 | Silane | 3.808 | 4.777 | -0.970 |
| NO2 | Nitrogen dioxide | 1.943 | 2.910 | -0.967 |
| NO2 | Nitrogen dioxide | 1.946 | 2.910 | -0.965 |
| CH3CH2OH | Ethanol | 4.157 | 5.112 | -0.955 |
| CH3CH2CH2CH3 | Butane | 7.065 | 8.020 | -0.955 |
| CH2CHCH3 | Propene | 5.036 | 5.990 | -0.953 |
| C2H4 | Ethylene | 3.239 | 4.188 | -0.949 |
| CH2CHCH3 | Propene | 5.041 | 5.990 | -0.948 |
| CH3COCH3 | Acetone | 5.334 | 6.270 | -0.936 |
| C2H4 | Ethylene | 3.253 | 4.188 | -0.935 |
| CHF3 | Methane, trifluoro- | 1.870 | 2.801 | -0.931 |
| C3H6 | Cyclopropane | 4.727 | 5.640 | -0.913 |
| C3H6 | Cyclopropane | 4.736 | 5.640 | -0.904 |
| C2H4O | Ethylene oxide | 3.528 | 4.431 | -0.903 |
| N2O | Nitrous oxide | 2.102 | 2.998 | -0.895 |
| N2O | Nitrous oxide | 2.107 | 2.998 | -0.891 |
| CH2F2 | Methane, difluoro- | 1.894 | 2.761 | -0.867 |
| C3H7OH | 1-Propanol | 5.808 | 6.670 | -0.862 |
| HCOOH | Formic acid | 2.465 | 3.319 | -0.855 |
| HCOOH | Formic acid | 2.472 | 3.319 | -0.848 |
| HCOOH | Formic acid | 2.501 | 3.319 | -0.819 |
| CH2CCH2 | allene | 4.874 | 5.690 | -0.816 |
| H2CO | Formaldehyde | 1.980 | 2.770 | -0.789 |
| BF3 | Borane, trifluoro- | 1.639 | 2.420 | -0.781 |
| H2CO | Formaldehyde | 1.993 | 2.770 | -0.777 |
| CH3OH | Methyl alcohol | 2.443 | 3.210 | -0.767 |
| CH3OH | Methyl alcohol | 2.443 | 3.210 | -0.767 |
| PH3 | Phosphine | 3.470 | 4.237 | -0.766 |
| PH3 | Phosphine | 3.479 | 4.237 | -0.757 |
| CH3NH2 | methyl amine | 3.027 | 3.754 | -0.727 |
| HCN | Hydrogen cyanide | 1.867 | 2.593 | -0.726 |
| CH3NH2 | methyl amine | 3.030 | 3.754 | -0.724 |
| HCN | Hydrogen cyanide | 1.870 | 2.593 | -0.723 |
| NH3 | Ammonia | 1.387 | 2.103 | -0.715 |
| NH3 | Ammonia | 1.390 | 2.103 | -0.713 |
| CH3CN | Acetonitrile | 3.573 | 4.280 | -0.706 |
| O2 | Oxygen diatomic | 0.886 | 1.562 | -0.676 |
| CO2 | Carbon dioxide | 1.834 | 2.507 | -0.674 |
| CO2 | Carbon dioxide | 1.835 | 2.507 | -0.672 |
| H2O | Water | 0.862 | 1.501 | -0.639 |
| H2O | Water | 0.862 | 1.501 | -0.639 |
| C2H6 | Ethane | 3.608 | 4.226 | -0.618 |
| CH3F | Methyl fluoride | 1.925 | 2.540 | -0.615 |
| CH3F | Methyl fluoride | 1.932 | 2.540 | -0.608 |
| NO | Nitric oxide | 1.096 | 1.698 | -0.603 |
| NO | Nitric oxide | 1.096 | 1.698 | -0.603 |
| O2 | Oxygen diatomic | 0.965 | 1.562 | -0.597 |
| O2 | Oxygen diatomic | 0.965 | 1.562 | -0.597 |
| CH3CHO | Acetaldehyde | 3.716 | 4.278 | -0.562 |
| C2H6 | Ethane | 3.673 | 4.226 | -0.554 |
| C2H6 | Ethane | 3.673 | 4.226 | -0.554 |
| B2H6 | Diborane | 4.562 | 5.115 | -0.554 |
| C3H8 | Propane | 5.374 | 5.921 | -0.547 |
| B2H6 | Diborane | 4.573 | 5.115 | -0.542 |
| C3H8 | Propane | 5.379 | 5.921 | -0.542 |
| C2H6 | Ethane | 3.688 | 4.226 | -0.538 |
| F2 | Fluorine diatomic | 0.646 | 1.160 | -0.514 |
| CO | Carbon monoxide | 1.479 | 1.953 | -0.474 |
| N2 | Nitrogen diatomic | 1.265 | 1.710 | -0.445 |
| N2 | Nitrogen diatomic | 1.265 | 1.710 | -0.445 |
| CH4 | Methane | 2.004 | 2.448 | -0.444 |
| CH4 | Methane | 2.004 | 2.448 | -0.444 |
| N2 | Nitrogen diatomic | 1.268 | 1.710 | -0.442 |
| HF | Hydrogen fluoride | 0.405 | 0.800 | -0.396 |
| CO | Carbon monoxide | 1.563 | 1.953 | -0.390 |
| H2 | Hydrogen diatomic | 0.432 | 0.787 | -0.355 |
| GeH4 | Germane | 4.547 | 4.770 | -0.223 |
| GeH4 | Germane | 4.571 | 4.770 | -0.199 |
| H2+ | Hydrogen cation | 0.382 | 0.469 | -0.088 |
| N2 | Nitrogen diatomic | 2.778 | 1.710 | 1.068 |
| C10H8 | Azulene | 16.877 | 15.520 | 1.357 |
| CaO | Calcium monoxide | 5.573 | 2.841 | 2.732 |