|
III.G.11. |
Comparison of polarizabilities for M06-2X/6-311G*
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.310 | ||
| 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 | 4.753 | 9.113 | -4.361 |
| C16H10 | Pyrene | 25.653 | 29.720 | -4.067 |
| ClF3 | Chlorine trifluoride | 3.537 | 7.483 | -3.946 |
| PBr3 | Phosphorus tribromide | 10.633 | 14.380 | -3.747 |
| C24H12 | Coronene | 39.531 | 42.499 | -2.969 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.969 | 17.886 | -2.917 |
| CSe2 | Carbon diselenide | 8.588 | 11.269 | -2.682 |
| CH2Br2 | dibromomethane | 6.027 | 8.680 | -2.653 |
| 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 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.396 | 8.881 | -2.485 |
| CCl3CHO | trichloroacetaldehyde | 8.018 | 10.500 | -2.482 |
| CCl4 | Carbon tetrachloride | 7.531 | 10.002 | -2.472 |
| CS2 | Carbon disulfide | 6.299 | 8.749 | -2.450 |
| Cl2CS | Thiophosgene | 7.153 | 9.573 | -2.419 |
| BCl3 | Borane, trichloro- | 6.306 | 8.700 | -2.394 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.275 | 15.610 | -2.334 |
| C10H8 | naphthalene | 15.142 | 17.400 | -2.258 |
| CH2Cl2 | Methylene chloride | 4.442 | 6.659 | -2.218 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.205 | 8.401 | -2.195 |
| Br2 | Bromine diatomic | 4.248 | 6.431 | -2.183 |
| CHCl3 | Chloroform | 5.960 | 8.129 | -2.169 |
| HCCCl | Chloroacetylene | 3.922 | 6.070 | -2.147 |
| CH3CHBrCH3 | i-propyl bromide | 7.476 | 9.600 | -2.124 |
| C6H5CHO | benzaldehyde | 10.717 | 12.800 | -2.083 |
| C10H22 | Decane | 17.066 | 19.100 | -2.034 |
| Cl2 | Chlorine diatomic | 2.640 | 4.610 | -1.970 |
| C9H20 | Nonane | 15.407 | 17.370 | -1.963 |
| C6H15N | triethylamine | 11.457 | 13.380 | -1.923 |
| BrCN | Cyanogen bromide | 3.930 | 5.824 | -1.893 |
| CF2Cl2 | difluorodichloromethane | 4.497 | 6.370 | -1.874 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.152 | 8.000 | -1.849 |
| BeH2 | beryllium dihydride | 2.513 | 4.340 | -1.828 |
| CH3Br | methyl bromide | 3.785 | 5.610 | -1.825 |
| P | Phosphorus atom | 1.817 | 3.630 | -1.813 |
| CF3Br | Bromotrifluoromethane | 3.849 | 5.650 | -1.801 |
| C2H6O2S | Dimethyl sulfone | 6.655 | 8.401 | -1.746 |
| HBr | hydrogen bromide | 1.910 | 3.616 | -1.706 |
| C6H4Cl2 | 1,3-dichlorobenzene | 12.024 | 13.729 | -1.705 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.801 | 6.499 | -1.698 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.829 | 6.499 | -1.671 |
| CH3SCH3 | Dimethyl sulfide | 5.880 | 7.550 | -1.670 |
| CH3CH2CH2Br | n-propyl bromide | 7.400 | 9.070 | -1.669 |
| C2H4S | Thiirane | 5.266 | 6.910 | -1.644 |
| H2Se | Hydrogen selenide | 3.139 | 4.770 | -1.631 |
| C2H5Br | Ethyl bromide | 5.665 | 7.280 | -1.616 |
| C6H12 | hex-1-ene | 10.080 | 11.650 | -1.570 |
| CF3Cl | Methane, chlorotrifluoro- | 3.090 | 4.650 | -1.560 |
| CH2ClCH2OH | 2-Chloroethanol | 5.327 | 6.880 | -1.553 |
| CH3CH2CH2CN | Butanenitrile | 6.863 | 8.400 | -1.537 |
| CH3CH2SH | ethanethiol | 5.865 | 7.380 | -1.514 |
| C4H5N | Pyrrole | 6.435 | 7.940 | -1.505 |
| C5H10O | 3-Pentanone | 8.447 | 9.930 | -1.483 |
| OCS | Carbonyl sulfide | 3.618 | 5.090 | -1.472 |
| C3H7OC3H7 | di-n-propyl ether | 10.752 | 12.219 | -1.467 |
| As4 | Arsenic tetramer | 15.837 | 17.293 | -1.456 |
| CHCCH2CH3 | 1-Butyne | 5.963 | 7.410 | -1.447 |
| Si2H6 | disilane | 7.972 | 9.410 | -1.437 |
| C4H10O | Methyl propyl ether | 7.426 | 8.860 | -1.433 |
| CH3CH2SH | ethanethiol | 5.954 | 7.380 | -1.426 |
| C4H4O | Furan | 5.806 | 7.230 | -1.424 |
| C6H6 | Benzene | 8.541 | 9.959 | -1.419 |
| H2S | Hydrogen sulfide | 2.216 | 3.631 | -1.415 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.557 | 7.969 | -1.412 |
| H2S | Hydrogen sulfide | 2.228 | 3.631 | -1.403 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.306 | 7.700 | -1.394 |
| SeF6 | Selenium hexafluoride | 3.926 | 5.320 | -1.394 |
| C5H8O | Cyclopentanone | 7.856 | 9.250 | -1.393 |
| CH2CHCHO | Acrolein | 4.989 | 6.379 | -1.391 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.271 | 9.650 | -1.379 |
| CH3Cl | Methyl chloride | 3.053 | 4.416 | -1.363 |
| CH3Cl | Methyl chloride | 3.056 | 4.416 | -1.360 |
| C3H7ONO | Propyl nitrite | 7.143 | 8.500 | -1.357 |
| C3H7OC3H7 | di-n-propyl ether | 10.865 | 12.219 | -1.355 |
| CH3CH2COOH | Propanoic Acid | 5.611 | 6.960 | -1.349 |
| SF6 | Sulfur Hexafluoride | 3.153 | 4.490 | -1.337 |
| C3H4N2 | 1H-Imidazole | 5.759 | 7.090 | -1.330 |
| CH3CCH | propyne | 4.235 | 5.550 | -1.315 |
| CF3CHF2 | pentafluoroethane | 3.331 | 4.623 | -1.292 |
| C4H8O2 | Ethyl acetate | 7.362 | 8.620 | -1.258 |
| HCl | Hydrogen chloride | 1.279 | 2.515 | -1.236 |
| HCl | Hydrogen chloride | 1.284 | 2.515 | -1.231 |
| CH2CHCHO | Acrolein | 5.152 | 6.379 | -1.228 |
| C4H10O | Ethoxy ethane | 7.505 | 8.730 | -1.225 |
| C4H2 | Diacetylene | 5.596 | 6.811 | -1.214 |
| C4H10O | 1-Butanol | 7.362 | 8.570 | -1.207 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.844 | 8.049 | -1.206 |
| HCOOC2H5 | Ethyl formate | 5.687 | 6.880 | -1.193 |
| O3 | Ozone | 1.897 | 3.079 | -1.182 |
| CH2CO | Ketene | 3.218 | 4.400 | -1.182 |
| GeF4 | Germanium tetrafluoride | 2.875 | 4.050 | -1.175 |
| CH2CHCH2CH3 | 1-Butene | 6.665 | 7.830 | -1.165 |
| C3H6O3 | 1,3,5-Trioxane | 5.861 | 7.020 | -1.159 |
| AsH3 | Arsine | 4.318 | 5.468 | -1.150 |
| C2N2 | Cyanogen | 3.873 | 5.015 | -1.141 |
| CH3CH2CHO | Propanal | 5.216 | 6.350 | -1.133 |
| CH3SH | Methanethiol | 4.058 | 5.186 | -1.128 |
| SiH4 | Silane | 3.651 | 4.777 | -1.127 |
| N2H4 | Hydrazine | 2.345 | 3.460 | -1.115 |
| CH3OCH3 | Dimethyl ether | 4.046 | 5.160 | -1.114 |
| CH3SH | Methanethiol | 4.073 | 5.186 | -1.114 |
| SiH4 | Silane | 3.665 | 4.777 | -1.112 |
| SO2 | Sulfur dioxide | 2.796 | 3.882 | -1.087 |
| CH3CH2CH2CH3 | Butane | 6.933 | 8.020 | -1.086 |
| C2H2 | Acetylene | 2.406 | 3.487 | -1.081 |
| SO2 | Sulfur dioxide | 2.802 | 3.882 | -1.081 |
| C2H2 | Acetylene | 2.410 | 3.487 | -1.077 |
| SO3 | Sulfur trioxide | 3.221 | 4.297 | -1.076 |
| C3F6 | hexafluoropropene | 4.765 | 5.838 | -1.073 |
| CHONH2 | formamide | 3.016 | 4.080 | -1.063 |
| CH3NO2 | Methane, nitro- | 3.737 | 4.800 | -1.063 |
| NF3 | Nitrogen trifluoride | 1.750 | 2.810 | -1.060 |
| CHONH2 | formamide | 3.020 | 4.080 | -1.059 |
| F2SO | Thionyl Fluoride | 2.874 | 3.927 | -1.053 |
| C2H5CN | ethyl cyanide | 5.194 | 6.240 | -1.046 |
| CH3CH2OH | Ethanol | 4.069 | 5.112 | -1.043 |
| CH2CHCH3 | Propene | 4.953 | 5.990 | -1.037 |
| CH2CHCH3 | Propene | 4.960 | 5.990 | -1.030 |
| PF5 | Phosphorus pentafluoride | 2.629 | 3.650 | -1.021 |
| C2H4 | Ethylene | 3.176 | 4.188 | -1.011 |
| CH3COCH3 | Acetone | 5.269 | 6.270 | -1.001 |
| C2H4 | Ethylene | 3.193 | 4.188 | -0.995 |
| C3H6 | Cyclopropane | 4.665 | 5.640 | -0.975 |
| C3H7OH | 1-Propanol | 5.698 | 6.670 | -0.971 |
| NO2 | Nitrogen dioxide | 1.943 | 2.910 | -0.967 |
| NO2 | Nitrogen dioxide | 1.946 | 2.910 | -0.965 |
| C3H6 | Cyclopropane | 4.676 | 5.640 | -0.964 |
| C2H4O | Ethylene oxide | 3.482 | 4.431 | -0.949 |
| CHF3 | Methane, trifluoro- | 1.856 | 2.801 | -0.945 |
| CH2F2 | Methane, difluoro- | 1.864 | 2.761 | -0.897 |
| HCOOH | Formic acid | 2.424 | 3.319 | -0.896 |
| N2O | Nitrous oxide | 2.102 | 2.998 | -0.895 |
| N2O | Nitrous oxide | 2.107 | 2.998 | -0.891 |
| HCOOH | Formic acid | 2.431 | 3.319 | -0.889 |
| PH3 | Phosphine | 3.354 | 4.237 | -0.882 |
| CH2CCH2 | allene | 4.815 | 5.690 | -0.875 |
| PH3 | Phosphine | 3.365 | 4.237 | -0.872 |
| HCOOH | Formic acid | 2.462 | 3.319 | -0.857 |
| CH3OH | Methyl alcohol | 2.368 | 3.210 | -0.841 |
| CH3OH | Methyl alcohol | 2.368 | 3.210 | -0.841 |
| H2CO | Formaldehyde | 1.947 | 2.770 | -0.823 |
| CH3NH2 | methyl amine | 2.938 | 3.754 | -0.816 |
| CH3NH2 | methyl amine | 2.942 | 3.754 | -0.811 |
| H2CO | Formaldehyde | 1.960 | 2.770 | -0.809 |
| NH3 | Ammonia | 1.306 | 2.103 | -0.797 |
| NH3 | Ammonia | 1.308 | 2.103 | -0.794 |
| BF3 | Borane, trifluoro- | 1.639 | 2.420 | -0.781 |
| CH3CN | Acetonitrile | 3.536 | 4.280 | -0.743 |
| HCN | Hydrogen cyanide | 1.852 | 2.593 | -0.741 |
| HCN | Hydrogen cyanide | 1.856 | 2.593 | -0.738 |
| H2O | Water | 0.783 | 1.501 | -0.718 |
| H2O | Water | 0.784 | 1.501 | -0.718 |
| C2H6 | Ethane | 3.526 | 4.226 | -0.700 |
| 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 |
| CH3F | Methyl fluoride | 1.878 | 2.540 | -0.662 |
| CH3F | Methyl fluoride | 1.886 | 2.540 | -0.654 |
| C3H8 | Propane | 5.269 | 5.921 | -0.652 |
| C3H8 | Propane | 5.279 | 5.921 | -0.642 |
| C2H6 | Ethane | 3.592 | 4.226 | -0.634 |
| C2H6 | Ethane | 3.592 | 4.226 | -0.634 |
| C2H6 | Ethane | 3.609 | 4.226 | -0.617 |
| CH3CHO | Acetaldehyde | 3.668 | 4.278 | -0.610 |
| NO | Nitric oxide | 1.096 | 1.698 | -0.603 |
| NO | Nitric oxide | 1.096 | 1.698 | -0.603 |
| B2H6 | Diborane | 4.516 | 5.115 | -0.600 |
| O2 | Oxygen diatomic | 0.965 | 1.562 | -0.597 |
| O2 | Oxygen diatomic | 0.965 | 1.562 | -0.597 |
| B2H6 | Diborane | 4.529 | 5.115 | -0.587 |
| F2 | Fluorine diatomic | 0.646 | 1.160 | -0.514 |
| CH4 | Methane | 1.942 | 2.448 | -0.506 |
| CH4 | Methane | 1.943 | 2.448 | -0.505 |
| 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 |
| N2 | Nitrogen diatomic | 1.268 | 1.710 | -0.442 |
| HF | Hydrogen fluoride | 0.362 | 0.800 | -0.438 |
| CO | Carbon monoxide | 1.563 | 1.953 | -0.390 |
| GeH4 | Germane | 4.465 | 4.770 | -0.305 |
| GeH4 | Germane | 4.481 | 4.770 | -0.289 |
| N2 | Nitrogen diatomic | 2.778 | 1.710 | 1.068 |
| C10H8 | Azulene | 16.751 | 15.520 | 1.231 |
| CaO | Calcium monoxide | 5.573 | 2.841 | 2.732 |