|
III.G.11. |
Comparison of polarizabilities for M06-2X/6-31+G**
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.979 | ||
| K | Potassium atom | 30.482 | 43.400 | -12.918 |
| NaLi | lithium sodium | 31.054 | 39.999 | -8.945 |
| SiH3Cl | chlorosilane | 4.929 | 9.113 | -4.185 |
| ClF3 | Chlorine trifluoride | 3.570 | 7.483 | -3.913 |
| ClF3 | Chlorine trifluoride | 4.303 | 7.483 | -3.180 |
| PBr3 | Phosphorus tribromide | 12.017 | 14.380 | -2.363 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.585 | 17.886 | -2.301 |
| CSe2 | Carbon diselenide | 9.090 | 11.269 | -2.180 |
| GeCl4 | Germanium Tetrachloride | 10.517 | 12.490 | -1.974 |
| BeH2 | beryllium dihydride | 2.367 | 4.340 | -1.973 |
| BCl3 | Borane, trichloro- | 6.728 | 8.700 | -1.972 |
| AsCl3 | Arsenous trichloride | 9.453 | 11.370 | -1.918 |
| CS2 | Carbon disulfide | 6.954 | 8.749 | -1.795 |
| C16H10 | Pyrene | 27.980 | 29.720 | -1.740 |
| HCCCl | Chloroacetylene | 4.406 | 6.070 | -1.664 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.959 | 15.610 | -1.650 |
| CH2CHCHCH2 | 1,3-Butadiene | 7.231 | 8.881 | -1.650 |
| CH2Cl2 | Methylene chloride | 5.090 | 6.659 | -1.570 |
| Cl2CS | Thiophosgene | 8.029 | 9.573 | -1.543 |
| CH2Br2 | dibromomethane | 7.197 | 8.680 | -1.483 |
| P | Phosphorus atom | 2.169 | 3.630 | -1.461 |
| Cl2 | Chlorine diatomic | 3.155 | 4.610 | -1.455 |
| Si2H6 | disilane | 7.988 | 9.410 | -1.422 |
| BBr3 | Boron tribromide | 9.937 | 11.351 | -1.414 |
| CCl3CHO | trichloroacetaldehyde | 9.130 | 10.500 | -1.370 |
| CH3CHBrCH3 | i-propyl bromide | 8.237 | 9.600 | -1.363 |
| C10H22 | Decane | 17.760 | 19.100 | -1.339 |
| H2Se | Hydrogen selenide | 3.444 | 4.770 | -1.326 |
| C9H20 | Nonane | 16.053 | 17.370 | -1.317 |
| As4 | Arsenic tetramer | 15.979 | 17.293 | -1.314 |
| CCl4 | Carbon tetrachloride | 8.698 | 10.002 | -1.304 |
| AsH3 | Arsine | 4.214 | 5.468 | -1.254 |
| CHCl3 | Chloroform | 6.904 | 8.129 | -1.226 |
| BrCN | Cyanogen bromide | 4.606 | 5.824 | -1.217 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 7.198 | 8.401 | -1.202 |
| Br2 | Bromine diatomic | 5.244 | 6.431 | -1.187 |
| C6H15N | triethylamine | 12.195 | 13.380 | -1.184 |
| SiH4 | Silane | 3.599 | 4.777 | -1.179 |
| CH3Br | methyl bromide | 4.438 | 5.610 | -1.172 |
| SiH4 | Silane | 3.616 | 4.777 | -1.161 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.347 | 6.499 | -1.153 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.865 | 8.000 | -1.136 |
| HBr | hydrogen bromide | 2.482 | 3.616 | -1.133 |
| C2H4S | Thiirane | 5.788 | 6.910 | -1.121 |
| CH3SCH3 | Dimethyl sulfide | 6.430 | 7.550 | -1.120 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.397 | 6.499 | -1.103 |
| CH3CH2CH2CN | Butanenitrile | 7.349 | 8.400 | -1.051 |
| H2S | Hydrogen sulfide | 2.599 | 3.631 | -1.031 |
| H2S | Hydrogen sulfide | 2.615 | 3.631 | -1.015 |
| C2H6O2S | Dimethyl sulfone | 7.390 | 8.401 | -1.010 |
| CH3Cl | Methyl chloride | 3.409 | 4.416 | -1.007 |
| CH3Cl | Methyl chloride | 3.414 | 4.416 | -1.002 |
| CH3CH2SH | ethanethiol | 6.391 | 7.380 | -0.988 |
| CH2ClCH2OH | 2-Chloroethanol | 5.897 | 6.880 | -0.983 |
| C4H10O | Methyl propyl ether | 7.887 | 8.860 | -0.973 |
| HCl | Hydrogen chloride | 1.554 | 2.515 | -0.961 |
| HCl | Hydrogen chloride | 1.560 | 2.515 | -0.954 |
| CF2Cl2 | difluorodichloromethane | 5.442 | 6.370 | -0.928 |
| OCS | Carbonyl sulfide | 4.168 | 5.090 | -0.923 |
| C5H10O | 3-Pentanone | 9.010 | 9.930 | -0.920 |
| CHCCH2CH3 | 1-Butyne | 6.499 | 7.410 | -0.911 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.796 | 7.700 | -0.904 |
| CH3CH2SH | ethanethiol | 6.482 | 7.380 | -0.898 |
| CH3CCH | propyne | 4.664 | 5.550 | -0.886 |
| C2H5Br | Ethyl bromide | 6.408 | 7.280 | -0.873 |
| C3H7OC3H7 | di-n-propyl ether | 11.361 | 12.219 | -0.858 |
| C6H5CHO | benzaldehyde | 11.972 | 12.800 | -0.828 |
| C5H8O | Cyclopentanone | 8.422 | 9.250 | -0.828 |
| C6H12 | hex-1-ene | 10.826 | 11.650 | -0.825 |
| C3H7OC3H7 | di-n-propyl ether | 11.402 | 12.219 | -0.817 |
| PH3 | Phosphine | 3.423 | 4.237 | -0.814 |
| PH3 | Phosphine | 3.432 | 4.237 | -0.805 |
| CH3CH2COOH | Propanoic Acid | 6.174 | 6.960 | -0.787 |
| CF3Br | Bromotrifluoromethane | 4.865 | 5.650 | -0.786 |
| C2N2 | Cyanogen | 4.235 | 5.015 | -0.779 |
| C4H10O | Ethoxy ethane | 7.954 | 8.730 | -0.775 |
| CH3CH2CH2CH3 | Butane | 7.247 | 8.020 | -0.773 |
| C4H10O | 1-Butanol | 7.800 | 8.570 | -0.769 |
| CF3Cl | Methane, chlorotrifluoro- | 3.893 | 4.650 | -0.757 |
| CH3OCH3 | Dimethyl ether | 4.411 | 5.160 | -0.749 |
| CH2CHCHO | Acrolein | 5.637 | 6.379 | -0.743 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.230 | 7.969 | -0.739 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.912 | 9.650 | -0.737 |
| CH3CH2OH | Ethanol | 4.390 | 5.112 | -0.723 |
| C2H2 | Acetylene | 2.765 | 3.487 | -0.722 |
| C2H2 | Acetylene | 2.767 | 3.487 | -0.719 |
| SeF6 | Selenium hexafluoride | 4.605 | 5.320 | -0.715 |
| CH2CO | Ketene | 3.697 | 4.400 | -0.702 |
| CH3CH2CHO | Propanal | 5.663 | 6.350 | -0.687 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.367 | 8.049 | -0.682 |
| C3H6 | Cyclopropane | 4.967 | 5.640 | -0.673 |
| C3H7ONO | Propyl nitrite | 7.833 | 8.500 | -0.667 |
| CH3SH | Methanethiol | 4.522 | 5.186 | -0.664 |
| N2H4 | Hydrazine | 2.796 | 3.460 | -0.664 |
| C3H6 | Cyclopropane | 4.979 | 5.640 | -0.661 |
| C4H8O2 | Ethyl acetate | 7.964 | 8.620 | -0.655 |
| C10H8 | naphthalene | 16.745 | 17.400 | -0.654 |
| CH3SH | Methanethiol | 4.539 | 5.186 | -0.647 |
| C4H2 | Diacetylene | 6.165 | 6.811 | -0.646 |
| HCOOC2H5 | Ethyl formate | 6.239 | 6.880 | -0.641 |
| C2H5CN | ethyl cyanide | 5.600 | 6.240 | -0.640 |
| C2H4O | Ethylene oxide | 3.796 | 4.431 | -0.635 |
| O3 | Ozone | 2.445 | 3.079 | -0.635 |
| B2H6 | Diborane | 4.497 | 5.115 | -0.619 |
| B2H6 | Diborane | 4.504 | 5.115 | -0.611 |
| C2H4 | Ethylene | 3.581 | 4.188 | -0.607 |
| C2H4 | Ethylene | 3.596 | 4.188 | -0.591 |
| C4H4O | Furan | 6.642 | 7.230 | -0.588 |
| CH3OH | Methyl alcohol | 2.640 | 3.210 | -0.570 |
| CH3OH | Methyl alcohol | 2.640 | 3.210 | -0.570 |
| C3H7OH | 1-Propanol | 6.100 | 6.670 | -0.569 |
| GeF4 | Germanium tetrafluoride | 3.488 | 4.050 | -0.562 |
| H2CO | Formaldehyde | 2.216 | 2.770 | -0.553 |
| C2H6 | Ethane | 3.678 | 4.226 | -0.548 |
| NH3 | Ammonia | 1.555 | 2.103 | -0.548 |
| CH2CHCH2CH3 | 1-Butene | 7.283 | 7.830 | -0.547 |
| NH3 | Ammonia | 1.558 | 2.103 | -0.545 |
| CH3COCH3 | Acetone | 5.729 | 6.270 | -0.541 |
| H2CO | Formaldehyde | 2.231 | 2.770 | -0.539 |
| SO2 | Sulfur dioxide | 3.346 | 3.882 | -0.536 |
| SO2 | Sulfur dioxide | 3.347 | 3.882 | -0.535 |
| CH2CHCH3 | Propene | 5.455 | 5.990 | -0.534 |
| CHONH2 | formamide | 3.553 | 4.080 | -0.527 |
| CHONH2 | formamide | 3.555 | 4.080 | -0.525 |
| CH2CHCHO | Acrolein | 5.855 | 6.379 | -0.524 |
| CH2CHCH3 | Propene | 5.466 | 5.990 | -0.524 |
| H2O | Water | 0.984 | 1.501 | -0.518 |
| HCN | Hydrogen cyanide | 2.076 | 2.593 | -0.517 |
| HCN | Hydrogen cyanide | 2.077 | 2.593 | -0.516 |
| C4H5N | Pyrrole | 7.424 | 7.940 | -0.516 |
| H2O | Water | 0.988 | 1.501 | -0.514 |
| CH2F2 | Methane, difluoro- | 2.249 | 2.761 | -0.512 |
| N2O | Nitrous oxide | 2.492 | 2.998 | -0.506 |
| N2O | Nitrous oxide | 2.492 | 2.998 | -0.506 |
| SO3 | Sulfur trioxide | 3.794 | 4.297 | -0.504 |
| CH3NH2 | methyl amine | 3.262 | 3.754 | -0.491 |
| NO2 | Nitrogen dioxide | 2.421 | 2.910 | -0.489 |
| CH3NH2 | methyl amine | 3.267 | 3.754 | -0.487 |
| NO2 | Nitrogen dioxide | 2.425 | 2.910 | -0.485 |
| C2H6 | Ethane | 3.742 | 4.226 | -0.484 |
| C2H6 | Ethane | 3.742 | 4.226 | -0.484 |
| CH3NO2 | Methane, nitro- | 4.321 | 4.800 | -0.479 |
| C3H4N2 | 1H-Imidazole | 6.618 | 7.090 | -0.472 |
| C2H6 | Ethane | 3.762 | 4.226 | -0.464 |
| CF3CHF2 | pentafluoroethane | 4.169 | 4.623 | -0.455 |
| BF3 | Borane, trifluoro- | 1.967 | 2.420 | -0.453 |
| HCOOH | Formic acid | 2.874 | 3.319 | -0.445 |
| SF6 | Sulfur Hexafluoride | 4.050 | 4.490 | -0.440 |
| GeH4 | Germane | 4.332 | 4.770 | -0.438 |
| HCOOH | Formic acid | 2.881 | 3.319 | -0.438 |
| NF3 | Nitrogen trifluoride | 2.374 | 2.810 | -0.435 |
| CH3CN | Acetonitrile | 3.847 | 4.280 | -0.433 |
| GeH4 | Germane | 4.339 | 4.770 | -0.432 |
| CHF3 | Methane, trifluoro- | 2.373 | 2.801 | -0.427 |
| CH3F | Methyl fluoride | 2.118 | 2.540 | -0.422 |
| C3H8 | Propane | 5.509 | 5.921 | -0.413 |
| CH4 | Methane | 2.038 | 2.448 | -0.410 |
| CH3F | Methyl fluoride | 2.130 | 2.540 | -0.410 |
| CH4 | Methane | 2.039 | 2.448 | -0.409 |
| F2SO | Thionyl Fluoride | 3.519 | 3.927 | -0.408 |
| C6H4Cl2 | 1,3-dichlorobenzene | 13.326 | 13.729 | -0.403 |
| H2 | Hydrogen diatomic | 0.386 | 0.787 | -0.402 |
| C3H8 | Propane | 5.520 | 5.921 | -0.401 |
| C3H6O3 | 1,3,5-Trioxane | 6.627 | 7.020 | -0.393 |
| HCOOH | Formic acid | 2.938 | 3.319 | -0.381 |
| O2 | Oxygen diatomic | 1.197 | 1.562 | -0.364 |
| CO2 | Carbon dioxide | 2.146 | 2.507 | -0.361 |
| CO2 | Carbon dioxide | 2.151 | 2.507 | -0.356 |
| C6H6 | Benzene | 9.608 | 9.959 | -0.352 |
| CH2CCH2 | allene | 5.342 | 5.690 | -0.348 |
| NO | Nitric oxide | 1.383 | 1.698 | -0.316 |
| NO | Nitric oxide | 1.383 | 1.698 | -0.315 |
| O2 | Oxygen diatomic | 1.261 | 1.562 | -0.301 |
| O2 | Oxygen diatomic | 1.265 | 1.562 | -0.297 |
| CO | Carbon monoxide | 1.697 | 1.953 | -0.256 |
| HF | Hydrogen fluoride | 0.547 | 0.800 | -0.254 |
| PF5 | Phosphorus pentafluoride | 3.402 | 3.650 | -0.248 |
| CH3CHO | Acetaldehyde | 4.046 | 4.278 | -0.233 |
| N2 | Nitrogen diatomic | 1.496 | 1.710 | -0.214 |
| N2 | Nitrogen diatomic | 1.496 | 1.710 | -0.214 |
| N2 | Nitrogen diatomic | 1.499 | 1.710 | -0.211 |
| F2 | Fluorine diatomic | 0.971 | 1.160 | -0.189 |
| H2+ | Hydrogen cation | 0.364 | 0.469 | -0.106 |
| C3F6 | hexafluoropropene | 5.771 | 5.838 | -0.067 |
| CO | Carbon monoxide | 1.904 | 1.953 | -0.049 |
| C24H12 | Coronene | 42.613 | 42.499 | 0.114 |
| N2 | Nitrogen diatomic | 4.236 | 1.710 | 2.526 |
| C10H8 | Azulene | 18.589 | 15.520 | 3.069 |
| CaO | Calcium monoxide | 12.942 | 2.841 | 10.101 |