|
III.G.11. |
Comparison of polarizabilities for M06-2X/6-31G**
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.073 | ||
| K | Potassium atom | 29.950 | 43.400 | -13.450 |
| C60 | Buckminsterfullerene | 67.368 | 79.000 | -11.632 |
| NaLi | lithium sodium | 30.539 | 39.999 | -9.461 |
| C16H10 | Pyrene | 24.634 | 29.720 | -5.086 |
| SiH3Cl | chlorosilane | 4.432 | 9.113 | -4.681 |
| ClF3 | Chlorine trifluoride | 2.917 | 7.483 | -4.566 |
| C24H12 | Coronene | 38.119 | 42.499 | -4.381 |
| ClF3 | Chlorine trifluoride | 3.503 | 7.483 | -3.980 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 13.931 | 17.886 | -3.955 |
| PBr3 | Phosphorus tribromide | 10.720 | 14.380 | -3.660 |
| GeCl4 | Germanium Tetrachloride | 9.402 | 12.490 | -3.088 |
| CSe2 | Carbon diselenide | 8.217 | 11.269 | -3.053 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.632 | 15.610 | -2.978 |
| C10H8 | naphthalene | 14.459 | 17.400 | -2.941 |
| AsCl3 | Arsenous trichloride | 8.495 | 11.370 | -2.875 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.033 | 8.881 | -2.848 |
| BCl3 | Borane, trichloro- | 5.885 | 8.700 | -2.815 |
| CCl3CHO | trichloroacetaldehyde | 7.731 | 10.500 | -2.769 |
| CCl4 | Carbon tetrachloride | 7.295 | 10.002 | -2.708 |
| C10H22 | Decane | 16.395 | 19.100 | -2.705 |
| Cl2CS | Thiophosgene | 6.973 | 9.573 | -2.600 |
| BBr3 | Boron tribromide | 8.762 | 11.351 | -2.589 |
| C9H20 | Nonane | 14.806 | 17.370 | -2.564 |
| C6H5CHO | benzaldehyde | 10.296 | 12.800 | -2.505 |
| As4 | Arsenic tetramer | 14.799 | 17.293 | -2.494 |
| C6H15N | triethylamine | 10.907 | 13.380 | -2.473 |
| CS2 | Carbon disulfide | 6.291 | 8.749 | -2.458 |
| CH2Br2 | dibromomethane | 6.313 | 8.680 | -2.367 |
| HCCCl | Chloroacetylene | 3.719 | 6.070 | -2.350 |
| CH3CHBrCH3 | i-propyl bromide | 7.269 | 9.600 | -2.331 |
| CHCl3 | Chloroform | 5.803 | 8.129 | -2.327 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.085 | 8.401 | -2.315 |
| CH2Cl2 | Methylene chloride | 4.365 | 6.659 | -2.295 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.471 | 13.729 | -2.258 |
| BeH2 | beryllium dihydride | 2.205 | 4.340 | -2.136 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.959 | 8.000 | -2.042 |
| Si2H6 | disilane | 7.369 | 9.410 | -2.041 |
| C6H12 | hex-1-ene | 9.629 | 11.650 | -2.021 |
| C2H6O2S | Dimethyl sulfone | 6.446 | 8.401 | -1.955 |
| C4H5N | Pyrrole | 6.043 | 7.940 | -1.897 |
| Cl2 | Chlorine diatomic | 2.734 | 4.610 | -1.876 |
| C6H6 | Benzene | 8.114 | 9.959 | -1.845 |
| C3H7OC3H7 | di-n-propyl ether | 10.381 | 12.219 | -1.838 |
| CH3SCH3 | Dimethyl sulfide | 5.716 | 7.550 | -1.834 |
| CF2Cl2 | difluorodichloromethane | 4.548 | 6.370 | -1.823 |
| CH3CH2CH2Br | n-propyl bromide | 7.285 | 9.070 | -1.785 |
| C2H4S | Thiirane | 5.130 | 6.910 | -1.780 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.721 | 6.499 | -1.778 |
| CH3CH2CH2CN | Butanenitrile | 6.624 | 8.400 | -1.776 |
| BrCN | Cyanogen bromide | 4.048 | 5.824 | -1.776 |
| CH2CHCH2CH2CH3 | 1-pentene | 7.878 | 9.650 | -1.772 |
| C5H10O | 3-Pentanone | 8.158 | 9.930 | -1.772 |
| P | Phosphorus atom | 1.869 | 3.630 | -1.761 |
| CHCCH2CH3 | 1-Butyne | 5.653 | 7.410 | -1.757 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.752 | 6.499 | -1.748 |
| Br2 | Bromine diatomic | 4.692 | 6.431 | -1.740 |
| C3H7OC3H7 | di-n-propyl ether | 10.484 | 12.219 | -1.735 |
| C4H4O | Furan | 5.501 | 7.230 | -1.729 |
| CH3CH2SH | ethanethiol | 5.654 | 7.380 | -1.725 |
| H2Se | Hydrogen selenide | 3.048 | 4.770 | -1.722 |
| CH2ClCH2OH | 2-Chloroethanol | 5.180 | 6.880 | -1.700 |
| CH3CH2SH | ethanethiol | 5.682 | 7.380 | -1.698 |
| C5H8O | Cyclopentanone | 7.578 | 9.250 | -1.672 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.302 | 7.969 | -1.668 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.043 | 7.700 | -1.657 |
| C4H10O | Methyl propyl ether | 7.206 | 8.860 | -1.654 |
| C3H4N2 | 1H-Imidazole | 5.448 | 7.090 | -1.642 |
| CH3Br | methyl bromide | 3.970 | 5.610 | -1.640 |
| C4H2 | Diacetylene | 5.183 | 6.811 | -1.628 |
| C2H5Br | Ethyl bromide | 5.665 | 7.280 | -1.615 |
| CH2CHCHO | Acrolein | 4.795 | 6.379 | -1.584 |
| CH3CCH | propyne | 4.011 | 5.550 | -1.539 |
| CF3Br | Bromotrifluoromethane | 4.118 | 5.650 | -1.532 |
| CH3CH2COOH | Propanoic Acid | 5.438 | 6.960 | -1.523 |
| AsH3 | Arsine | 3.947 | 5.468 | -1.521 |
| C3H7ONO | Propyl nitrite | 6.982 | 8.500 | -1.518 |
| CH2CHCH2CH3 | 1-Butene | 6.340 | 7.830 | -1.490 |
| SeF6 | Selenium hexafluoride | 3.836 | 5.320 | -1.484 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.587 | 8.049 | -1.463 |
| C4H10O | Ethoxy ethane | 7.268 | 8.730 | -1.462 |
| SiH4 | Silane | 3.319 | 4.777 | -1.459 |
| C4H8O2 | Ethyl acetate | 7.164 | 8.620 | -1.456 |
| C4H10O | 1-Butanol | 7.114 | 8.570 | -1.455 |
| CF3Cl | Methane, chlorotrifluoro- | 3.197 | 4.650 | -1.453 |
| SiH4 | Silane | 3.338 | 4.777 | -1.439 |
| CH2CHCHO | Acrolein | 4.947 | 6.379 | -1.433 |
| HBr | hydrogen bromide | 2.183 | 3.616 | -1.433 |
| OCS | Carbonyl sulfide | 3.672 | 5.090 | -1.418 |
| H2S | Hydrogen sulfide | 2.223 | 3.631 | -1.407 |
| H2S | Hydrogen sulfide | 2.238 | 3.631 | -1.393 |
| CH3Cl | Methyl chloride | 3.035 | 4.416 | -1.381 |
| CH3Cl | Methyl chloride | 3.043 | 4.416 | -1.372 |
| CH3CH2CH2CH3 | Butane | 6.656 | 8.020 | -1.364 |
| CH2CO | Ketene | 3.047 | 4.400 | -1.353 |
| HCOOC2H5 | Ethyl formate | 5.565 | 6.880 | -1.315 |
| C2H2 | Acetylene | 2.186 | 3.487 | -1.301 |
| C2H2 | Acetylene | 2.188 | 3.487 | -1.299 |
| CH3CH2CHO | Propanal | 5.054 | 6.350 | -1.296 |
| C2N2 | Cyanogen | 3.731 | 5.015 | -1.284 |
| CH2CHCH3 | Propene | 4.711 | 5.990 | -1.279 |
| CH2CHCH3 | Propene | 4.721 | 5.990 | -1.269 |
| HCl | Hydrogen chloride | 1.290 | 2.515 | -1.224 |
| HCl | Hydrogen chloride | 1.300 | 2.515 | -1.215 |
| C3H6O3 | 1,3,5-Trioxane | 5.807 | 7.020 | -1.213 |
| C2H5CN | ethyl cyanide | 5.027 | 6.240 | -1.213 |
| CH3SH | Methanethiol | 3.979 | 5.186 | -1.208 |
| CH3COCH3 | Acetone | 5.070 | 6.270 | -1.200 |
| C2H4 | Ethylene | 2.992 | 4.188 | -1.196 |
| N2H4 | Hydrazine | 2.271 | 3.460 | -1.189 |
| CH3SH | Methanethiol | 3.999 | 5.186 | -1.188 |
| C3H6 | Cyclopropane | 4.453 | 5.640 | -1.187 |
| CF3CHF2 | pentafluoroethane | 3.442 | 4.623 | -1.182 |
| C2H4 | Ethylene | 3.010 | 4.188 | -1.177 |
| C3H6 | Cyclopropane | 4.464 | 5.640 | -1.176 |
| CH3OCH3 | Dimethyl ether | 3.992 | 5.160 | -1.168 |
| CHONH2 | formamide | 2.916 | 4.080 | -1.163 |
| CHONH2 | formamide | 2.919 | 4.080 | -1.160 |
| CH2CCH2 | allene | 4.532 | 5.690 | -1.158 |
| PH3 | Phosphine | 3.087 | 4.237 | -1.150 |
| C3H7OH | 1-Propanol | 5.525 | 6.670 | -1.145 |
| CH3CH2OH | Ethanol | 3.968 | 5.112 | -1.145 |
| PH3 | Phosphine | 3.097 | 4.237 | -1.140 |
| O3 | Ozone | 1.954 | 3.079 | -1.125 |
| SF6 | Sulfur Hexafluoride | 3.389 | 4.490 | -1.101 |
| CH3NO2 | Methane, nitro- | 3.699 | 4.800 | -1.101 |
| SO2 | Sulfur dioxide | 2.813 | 3.882 | -1.069 |
| SO2 | Sulfur dioxide | 2.821 | 3.882 | -1.061 |
| SO3 | Sulfur trioxide | 3.237 | 4.297 | -1.060 |
| GeF4 | Germanium tetrafluoride | 2.992 | 4.050 | -1.058 |
| C3F6 | hexafluoropropene | 4.822 | 5.838 | -1.017 |
| C2H4O | Ethylene oxide | 3.427 | 4.431 | -1.004 |
| F2SO | Thionyl Fluoride | 2.928 | 3.927 | -0.998 |
| NO2 | Nitrogen dioxide | 1.971 | 2.910 | -0.940 |
| HCOOH | Formic acid | 2.383 | 3.319 | -0.936 |
| B2H6 | Diborane | 4.184 | 5.115 | -0.931 |
| NO2 | Nitrogen dioxide | 1.979 | 2.910 | -0.931 |
| HCOOH | Formic acid | 2.396 | 3.319 | -0.923 |
| B2H6 | Diborane | 4.194 | 5.115 | -0.922 |
| NF3 | Nitrogen trifluoride | 1.898 | 2.810 | -0.911 |
| N2O | Nitrous oxide | 2.101 | 2.998 | -0.897 |
| N2O | Nitrous oxide | 2.111 | 2.998 | -0.886 |
| HCOOH | Formic acid | 2.435 | 3.319 | -0.884 |
| CH3NH2 | methyl amine | 2.872 | 3.754 | -0.881 |
| CH3NH2 | methyl amine | 2.880 | 3.754 | -0.873 |
| C3H8 | Propane | 5.064 | 5.921 | -0.858 |
| CH3CN | Acetonitrile | 3.424 | 4.280 | -0.856 |
| CH3OH | Methyl alcohol | 2.358 | 3.210 | -0.852 |
| CH3OH | Methyl alcohol | 2.358 | 3.210 | -0.852 |
| HCN | Hydrogen cyanide | 1.744 | 2.593 | -0.849 |
| NH3 | Ammonia | 1.254 | 2.103 | -0.849 |
| C3H8 | Propane | 5.075 | 5.921 | -0.846 |
| NH3 | Ammonia | 1.257 | 2.103 | -0.845 |
| HCN | Hydrogen cyanide | 1.749 | 2.593 | -0.844 |
| CHF3 | Methane, trifluoro- | 1.957 | 2.801 | -0.843 |
| H2CO | Formaldehyde | 1.947 | 2.770 | -0.822 |
| C2H6 | Ethane | 3.406 | 4.226 | -0.821 |
| PF5 | Phosphorus pentafluoride | 2.832 | 3.650 | -0.818 |
| H2CO | Formaldehyde | 1.964 | 2.770 | -0.805 |
| CH2F2 | Methane, difluoro- | 1.959 | 2.761 | -0.802 |
| BF3 | Borane, trifluoro- | 1.627 | 2.420 | -0.793 |
| C2H6 | Ethane | 3.475 | 4.226 | -0.751 |
| C2H6 | Ethane | 3.475 | 4.226 | -0.751 |
| C2H6 | Ethane | 3.494 | 4.226 | -0.732 |
| H2O | Water | 0.774 | 1.501 | -0.727 |
| H2O | Water | 0.777 | 1.501 | -0.724 |
| CH3CHO | Acetaldehyde | 3.555 | 4.278 | -0.723 |
| CO2 | Carbon dioxide | 1.829 | 2.507 | -0.678 |
| CO2 | Carbon dioxide | 1.834 | 2.507 | -0.673 |
| CH3F | Methyl fluoride | 1.931 | 2.540 | -0.609 |
| O2 | Oxygen diatomic | 0.956 | 1.562 | -0.605 |
| CH3F | Methyl fluoride | 1.941 | 2.540 | -0.599 |
| NO | Nitric oxide | 1.112 | 1.698 | -0.586 |
| NO | Nitric oxide | 1.112 | 1.698 | -0.586 |
| GeH4 | Germane | 4.190 | 4.770 | -0.580 |
| GeH4 | Germane | 4.197 | 4.770 | -0.573 |
| CO | Carbon monoxide | 1.387 | 1.953 | -0.566 |
| CH4 | Methane | 1.908 | 2.448 | -0.540 |
| O2 | Oxygen diatomic | 1.023 | 1.562 | -0.539 |
| CH4 | Methane | 1.910 | 2.448 | -0.539 |
| O2 | Oxygen diatomic | 1.027 | 1.562 | -0.535 |
| CO | Carbon monoxide | 1.476 | 1.953 | -0.477 |
| N2 | Nitrogen diatomic | 1.249 | 1.710 | -0.461 |
| N2 | Nitrogen diatomic | 1.249 | 1.710 | -0.461 |
| N2 | Nitrogen diatomic | 1.256 | 1.710 | -0.454 |
| H2 | Hydrogen diatomic | 0.386 | 0.787 | -0.402 |
| F2 | Fluorine diatomic | 0.773 | 1.160 | -0.387 |
| HF | Hydrogen fluoride | 0.423 | 0.800 | -0.377 |
| H2+ | Hydrogen cation | 0.364 | 0.469 | -0.106 |
| C10H8 | Azulene | 16.017 | 15.520 | 0.497 |
| N2 | Nitrogen diatomic | 3.152 | 1.710 | 1.442 |
| CaO | Calcium monoxide | 11.633 | 2.841 | 8.792 |