|
III.G.11. |
Comparison of polarizabilities for HSEh1PBE/6-311G*
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.437 | ||
| NaLi | lithium sodium | 33.456 | 39.999 | -6.544 |
| C60 | Buckminsterfullerene | 73.161 | 79.000 | -5.838 |
| ClF3 | Chlorine trifluoride | 2.946 | 7.483 | -4.537 |
| SiH3Cl | chlorosilane | 4.866 | 9.113 | -4.248 |
| ClF3 | Chlorine trifluoride | 3.538 | 7.483 | -3.945 |
| PBr3 | Phosphorus tribromide | 10.906 | 14.380 | -3.474 |
| C16H10 | Pyrene | 26.390 | 29.720 | -3.330 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.150 | 17.886 | -2.736 |
| AsCl3 | Arsenous trichloride | 8.768 | 11.370 | -2.602 |
| CH2Br2 | dibromomethane | 6.083 | 8.680 | -2.597 |
| CS2 | Carbon disulfide | 6.229 | 8.749 | -2.520 |
| CSe2 | Carbon diselenide | 8.772 | 11.269 | -2.497 |
| CCl4 | Carbon tetrachloride | 7.557 | 10.002 | -2.445 |
| GeCl4 | Germanium Tetrachloride | 10.060 | 12.490 | -2.431 |
| Cl2CS | Thiophosgene | 7.158 | 9.573 | -2.415 |
| CCl3CHO | trichloroacetaldehyde | 8.091 | 10.500 | -2.410 |
| BCl3 | Borane, trichloro- | 6.325 | 8.700 | -2.375 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.555 | 8.881 | -2.326 |
| BBr3 | Boron tribromide | 9.033 | 11.351 | -2.318 |
| CH2Cl2 | Methylene chloride | 4.428 | 6.659 | -2.231 |
| Br2 | Bromine diatomic | 4.236 | 6.431 | -2.195 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.232 | 8.401 | -2.169 |
| CHCl3 | Chloroform | 5.969 | 8.129 | -2.160 |
| HCCCl | Chloroacetylene | 3.929 | 6.070 | -2.140 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.480 | 15.610 | -2.130 |
| Cl2 | Chlorine diatomic | 2.593 | 4.610 | -2.017 |
| CH3CHBrCH3 | i-propyl bromide | 7.591 | 9.600 | -2.009 |
| C10H8 | naphthalene | 15.457 | 17.400 | -1.943 |
| P | Phosphorus atom | 1.716 | 3.630 | -1.914 |
| C6H5CHO | benzaldehyde | 10.934 | 12.800 | -1.867 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.148 | 8.000 | -1.852 |
| CF2Cl2 | difluorodichloromethane | 4.525 | 6.370 | -1.845 |
| N2O4 | Dinitrogen tetroxide | 4.665 | 6.495 | -1.830 |
| BrCN | Cyanogen bromide | 4.002 | 5.824 | -1.821 |
| CH3Br | methyl bromide | 3.798 | 5.610 | -1.812 |
| C9H20 | Nonane | 15.614 | 17.370 | -1.757 |
| C10H22 | Decane | 17.356 | 19.100 | -1.744 |
| BeH2 | beryllium dihydride | 2.606 | 4.340 | -1.734 |
| CF3Br | Bromotrifluoromethane | 3.922 | 5.650 | -1.728 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.819 | 6.499 | -1.680 |
| C6H15N | triethylamine | 11.700 | 13.380 | -1.679 |
| HBr | hydrogen bromide | 1.945 | 3.616 | -1.670 |
| CH3SCH3 | Dimethyl sulfide | 5.890 | 7.550 | -1.660 |
| C2H6O2S | Dimethyl sulfone | 6.744 | 8.401 | -1.656 |
| C2H4S | Thiirane | 5.256 | 6.910 | -1.654 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.853 | 6.499 | -1.646 |
| C6H4Cl2 | 1,3-dichlorobenzene | 12.102 | 13.729 | -1.627 |
| C24H12 | Coronene | 40.889 | 42.499 | -1.611 |
| H2Se | Hydrogen selenide | 3.201 | 4.770 | -1.569 |
| CH3CH2CH2Br | n-propyl bromide | 7.506 | 9.070 | -1.564 |
| C2H5Br | Ethyl bromide | 5.719 | 7.280 | -1.562 |
| CH2ClCH2OH | 2-Chloroethanol | 5.341 | 6.880 | -1.539 |
| CF3Cl | Methane, chlorotrifluoro- | 3.128 | 4.650 | -1.522 |
| CH3CH2SH | ethanethiol | 5.878 | 7.380 | -1.502 |
| OCS | Carbonyl sulfide | 3.614 | 5.090 | -1.476 |
| C4H5N | Pyrrole | 6.502 | 7.940 | -1.437 |
| As4 | Arsenic tetramer | 15.861 | 17.293 | -1.432 |
| CH3CH2CH2CN | Butanenitrile | 6.982 | 8.400 | -1.418 |
| C6H12 | hex-1-ene | 10.241 | 11.650 | -1.409 |
| CH3CH2SH | ethanethiol | 5.978 | 7.380 | -1.402 |
| H2S | Hydrogen sulfide | 2.231 | 3.631 | -1.400 |
| H2S | Hydrogen sulfide | 2.231 | 3.631 | -1.400 |
| C4H4O | Furan | 5.851 | 7.230 | -1.379 |
| CH3Cl | Methyl chloride | 3.039 | 4.416 | -1.377 |
| CH3Cl | Methyl chloride | 3.039 | 4.416 | -1.377 |
| CHCCH2CH3 | 1-Butyne | 6.052 | 7.410 | -1.358 |
| C5H10O | 3-Pentanone | 8.584 | 9.930 | -1.346 |
| C6H6 | Benzene | 8.616 | 9.959 | -1.343 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.661 | 7.969 | -1.308 |
| C4H10O | Methyl propyl ether | 7.568 | 8.860 | -1.292 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.410 | 7.700 | -1.290 |
| Si2H6 | disilane | 8.121 | 9.410 | -1.289 |
| CH2CHCHO | Acrolein | 5.101 | 6.379 | -1.279 |
| C5H8O | Cyclopentanone | 7.978 | 9.250 | -1.271 |
| CH3CCH | propyne | 4.282 | 5.550 | -1.268 |
| C3H7OC3H7 | di-n-propyl ether | 10.953 | 12.219 | -1.266 |
| CH3CH2COOH | Propanoic Acid | 5.709 | 6.960 | -1.251 |
| C3H4N2 | 1H-Imidazole | 5.843 | 7.090 | -1.247 |
| HCl | Hydrogen chloride | 1.269 | 2.515 | -1.246 |
| HCl | Hydrogen chloride | 1.269 | 2.515 | -1.246 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.419 | 9.650 | -1.231 |
| O3 | Ozone | 1.862 | 3.079 | -1.217 |
| CF3CHF2 | pentafluoroethane | 3.419 | 4.623 | -1.205 |
| SF6 | Sulfur Hexafluoride | 3.290 | 4.490 | -1.200 |
| C3H7OC3H7 | di-n-propyl ether | 11.050 | 12.219 | -1.169 |
| CH2CO | Ketene | 3.236 | 4.400 | -1.164 |
| C3H7ONO | Propyl nitrite | 7.347 | 8.500 | -1.153 |
| AsH3 | Arsine | 4.335 | 5.468 | -1.133 |
| SeF6 | Selenium hexafluoride | 4.188 | 5.320 | -1.132 |
| CH3SH | Methanethiol | 4.056 | 5.186 | -1.131 |
| CH3SH | Methanethiol | 4.056 | 5.186 | -1.131 |
| C4H8O2 | Ethyl acetate | 7.494 | 8.620 | -1.126 |
| CH2CHCHO | Acrolein | 5.259 | 6.379 | -1.120 |
| N2H4 | Hydrazine | 2.349 | 3.460 | -1.111 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.948 | 8.049 | -1.102 |
| C4H10O | 1-Butanol | 7.475 | 8.570 | -1.095 |
| C4H10O | Ethoxy ethane | 7.651 | 8.730 | -1.079 |
| C4H2 | Diacetylene | 5.732 | 6.811 | -1.078 |
| C2H2 | Acetylene | 2.412 | 3.487 | -1.075 |
| C2H2 | Acetylene | 2.412 | 3.487 | -1.075 |
| HCOOC2H5 | Ethyl formate | 5.814 | 6.880 | -1.066 |
| CH2CHCH2CH3 | 1-Butene | 6.780 | 7.830 | -1.050 |
| SO2 | Sulfur dioxide | 2.839 | 3.882 | -1.043 |
| SO2 | Sulfur dioxide | 2.840 | 3.882 | -1.043 |
| C3H6O3 | 1,3,5-Trioxane | 5.979 | 7.020 | -1.041 |
| CH3NO2 | Methane, nitro- | 3.767 | 4.800 | -1.032 |
| C2N2 | Cyanogen | 3.989 | 5.015 | -1.026 |
| CH3OCH3 | Dimethyl ether | 4.135 | 5.160 | -1.025 |
| CH3CH2CHO | Propanal | 5.330 | 6.350 | -1.019 |
| NF3 | Nitrogen trifluoride | 1.808 | 2.810 | -1.001 |
| SO3 | Sulfur trioxide | 3.306 | 4.297 | -0.991 |
| CHONH2 | formamide | 3.089 | 4.080 | -0.991 |
| CHONH2 | formamide | 3.089 | 4.080 | -0.991 |
| CH3CH2CH2CH3 | Butane | 7.032 | 8.020 | -0.987 |
| SiH4 | Silane | 3.792 | 4.777 | -0.986 |
| SiH4 | Silane | 3.793 | 4.777 | -0.984 |
| CH3CH2OH | Ethanol | 4.128 | 5.112 | -0.984 |
| C2H5CN | ethyl cyanide | 5.259 | 6.240 | -0.981 |
| GeF4 | Germanium tetrafluoride | 3.075 | 4.050 | -0.975 |
| F2SO | Thionyl Fluoride | 2.953 | 3.927 | -0.974 |
| C2H4 | Ethylene | 3.219 | 4.188 | -0.969 |
| C2H4 | Ethylene | 3.220 | 4.188 | -0.968 |
| NO2 | Nitrogen dioxide | 1.943 | 2.910 | -0.968 |
| NO2 | Nitrogen dioxide | 1.943 | 2.910 | -0.968 |
| CH2CHCH3 | Propene | 5.026 | 5.990 | -0.963 |
| CH2CHCH3 | Propene | 5.028 | 5.990 | -0.962 |
| C3F6 | hexafluoropropene | 4.898 | 5.838 | -0.940 |
| C3H6 | Cyclopropane | 4.709 | 5.640 | -0.931 |
| C3H6 | Cyclopropane | 4.711 | 5.640 | -0.929 |
| C2H4O | Ethylene oxide | 3.511 | 4.431 | -0.920 |
| CH3COCH3 | Acetone | 5.354 | 6.270 | -0.916 |
| CHF3 | Methane, trifluoro- | 1.902 | 2.801 | -0.899 |
| PF5 | Phosphorus pentafluoride | 2.751 | 3.650 | -0.899 |
| C3H7OH | 1-Propanol | 5.779 | 6.670 | -0.891 |
| N2O | Nitrous oxide | 2.119 | 2.998 | -0.879 |
| N2O | Nitrous oxide | 2.119 | 2.998 | -0.879 |
| CH2F2 | Methane, difluoro- | 1.896 | 2.761 | -0.865 |
| HCOOH | Formic acid | 2.478 | 3.319 | -0.841 |
| HCOOH | Formic acid | 2.478 | 3.319 | -0.841 |
| PH3 | Phosphine | 3.426 | 4.237 | -0.811 |
| PH3 | Phosphine | 3.426 | 4.237 | -0.811 |
| CH2CCH2 | allene | 4.884 | 5.690 | -0.806 |
| CH3OH | Methyl alcohol | 2.406 | 3.210 | -0.804 |
| CH3OH | Methyl alcohol | 2.406 | 3.210 | -0.804 |
| HCOOH | Formic acid | 2.520 | 3.319 | -0.800 |
| NH3 | Ammonia | 1.317 | 2.103 | -0.785 |
| NH3 | Ammonia | 1.317 | 2.103 | -0.785 |
| CH3NH2 | methyl amine | 2.975 | 3.754 | -0.778 |
| CH3NH2 | methyl amine | 2.976 | 3.754 | -0.777 |
| H2CO | Formaldehyde | 1.999 | 2.770 | -0.770 |
| H2CO | Formaldehyde | 2.000 | 2.770 | -0.770 |
| HCN | Hydrogen cyanide | 1.870 | 2.593 | -0.723 |
| HCN | Hydrogen cyanide | 1.870 | 2.593 | -0.723 |
| BF3 | Borane, trifluoro- | 1.699 | 2.420 | -0.721 |
| H2O | Water | 0.783 | 1.501 | -0.718 |
| H2O | Water | 0.784 | 1.501 | -0.717 |
| CH3CN | Acetonitrile | 3.581 | 4.280 | -0.699 |
| O2 | Oxygen diatomic | 0.889 | 1.562 | -0.673 |
| CO2 | Carbon dioxide | 1.855 | 2.507 | -0.653 |
| CO2 | Carbon dioxide | 1.855 | 2.507 | -0.653 |
| C2H6 | Ethane | 3.581 | 4.226 | -0.645 |
| CH3F | Methyl fluoride | 1.913 | 2.540 | -0.627 |
| CH3F | Methyl fluoride | 1.913 | 2.540 | -0.627 |
| O2 | Oxygen diatomic | 0.971 | 1.562 | -0.591 |
| NO | Nitric oxide | 1.107 | 1.698 | -0.591 |
| NO | Nitric oxide | 1.107 | 1.698 | -0.591 |
| O2 | Oxygen diatomic | 0.972 | 1.562 | -0.590 |
| C2H6 | Ethane | 3.651 | 4.226 | -0.575 |
| C2H6 | Ethane | 3.652 | 4.226 | -0.574 |
| C2H6 | Ethane | 3.652 | 4.226 | -0.574 |
| C3H8 | Propane | 5.347 | 5.921 | -0.574 |
| C3H8 | Propane | 5.348 | 5.921 | -0.573 |
| CH3CHO | Acetaldehyde | 3.744 | 4.278 | -0.534 |
| B2H6 | Diborane | 4.604 | 5.115 | -0.511 |
| B2H6 | Diborane | 4.604 | 5.115 | -0.511 |
| F2 | Fluorine diatomic | 0.651 | 1.160 | -0.510 |
| CH4 | Methane | 1.960 | 2.448 | -0.488 |
| CH4 | Methane | 1.961 | 2.448 | -0.487 |
| CO | Carbon monoxide | 1.507 | 1.953 | -0.446 |
| HF | Hydrogen fluoride | 0.362 | 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 |
| CO | Carbon monoxide | 1.630 | 1.953 | -0.323 |
| GeH4 | Germane | 4.488 | 4.770 | -0.282 |
| GeH4 | Germane | 4.490 | 4.770 | -0.280 |
| N2 | Nitrogen diatomic | 1.952 | 1.710 | 0.242 |
| C10H8 | Azulene | 16.933 | 15.520 | 1.413 |
| CaO | Calcium monoxide | 6.380 | 2.841 | 3.539 |
| K | Potassium atom | 48.007 | 43.400 | 4.607 |