|
III.G.11. |
Comparison of polarizabilities for M06-2X/3-21G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 6.408 | ||
| C60 | Buckminsterfullerene | 63.138 | 79.000 | -15.862 |
| C24H12 | Coronene | 35.511 | 42.499 | -6.988 |
| C16H10 | Pyrene | 22.800 | 29.720 | -6.920 |
| NaLi | lithium sodium | 33.519 | 39.999 | -6.481 |
| SiH3Cl | chlorosilane | 4.268 | 9.113 | -4.845 |
| ClF3 | Chlorine trifluoride | 2.716 | 7.483 | -4.768 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 13.440 | 17.886 | -4.446 |
| BBr3 | Boron tribromide | 7.017 | 11.351 | -4.334 |
| C10H8 | naphthalene | 13.223 | 17.400 | -4.176 |
| ClF3 | Chlorine trifluoride | 3.338 | 7.483 | -4.146 |
| CSe2 | Carbon diselenide | 7.213 | 11.269 | -4.056 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 11.622 | 15.610 | -3.988 |
| CH2Br2 | dibromomethane | 4.716 | 8.680 | -3.964 |
| PBr3 | Phosphorus tribromide | 10.458 | 14.380 | -3.922 |
| C10H22 | Decane | 15.206 | 19.100 | -3.893 |
| GeCl4 | Germanium Tetrachloride | 8.769 | 12.490 | -3.721 |
| C9H20 | Nonane | 13.671 | 17.370 | -3.699 |
| C6H5CHO | benzaldehyde | 9.243 | 12.800 | -3.557 |
| BCl3 | Borane, trichloro- | 5.194 | 8.700 | -3.505 |
| Xe | Xenon atom | 0.502 | 4.005 | -3.504 |
| CCl3CHO | trichloroacetaldehyde | 7.038 | 10.500 | -3.462 |
| CH2CHCHCH2 | 1,3-Butadiene | 5.444 | 8.881 | -3.437 |
| CH3CHBrCH3 | i-propyl bromide | 6.173 | 9.600 | -3.427 |
| C6H4Cl2 | 1,3-dichlorobenzene | 10.340 | 13.729 | -3.390 |
| C6H15N | triethylamine | 10.028 | 13.380 | -3.352 |
| CCl4 | Carbon tetrachloride | 6.782 | 10.002 | -3.221 |
| Br2 | Bromine diatomic | 3.221 | 6.431 | -3.210 |
| Cl2CS | Thiophosgene | 6.430 | 9.573 | -3.143 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.353 | 8.401 | -3.047 |
| CS2 | Carbon disulfide | 5.711 | 8.749 | -3.038 |
| AsCl3 | Arsenous trichloride | 8.365 | 11.370 | -3.005 |
| HCCCl | Chloroacetylene | 3.126 | 6.070 | -2.944 |
| CH3CH2CH2Br | n-propyl bromide | 6.197 | 9.070 | -2.873 |
| BrCN | Cyanogen bromide | 2.989 | 5.824 | -2.835 |
| CHCl3 | Chloroform | 5.307 | 8.129 | -2.823 |
| C6H12 | hex-1-ene | 8.835 | 11.650 | -2.815 |
| CH2Cl2 | Methylene chloride | 3.929 | 6.659 | -2.730 |
| CF3Br | Bromotrifluoromethane | 2.929 | 5.650 | -2.721 |
| C2H5Br | Ethyl bromide | 4.608 | 7.280 | -2.672 |
| C3H7OC3H7 | di-n-propyl ether | 9.559 | 12.219 | -2.661 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.346 | 8.000 | -2.654 |
| C6H6 | Benzene | 7.306 | 9.959 | -2.654 |
| CH3Br | methyl bromide | 3.001 | 5.610 | -2.609 |
| C4H5N | Pyrrole | 5.377 | 7.940 | -2.563 |
| C5H10O | 3-Pentanone | 7.392 | 9.930 | -2.537 |
| C3H7OC3H7 | di-n-propyl ether | 9.685 | 12.219 | -2.534 |
| HBr | hydrogen bromide | 1.153 | 3.616 | -2.462 |
| H2Se | Hydrogen selenide | 2.319 | 4.770 | -2.451 |
| CF2Cl2 | difluorodichloromethane | 3.984 | 6.370 | -2.386 |
| C4H4O | Furan | 4.869 | 7.230 | -2.361 |
| CH3CH2CH2CN | Butanenitrile | 6.042 | 8.400 | -2.358 |
| CHCCH2CH3 | 1-Butyne | 5.090 | 7.410 | -2.320 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.180 | 6.499 | -2.319 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.205 | 6.499 | -2.295 |
| C5H8O | Cyclopentanone | 6.971 | 9.250 | -2.279 |
| C3H4N2 | 1H-Imidazole | 4.824 | 7.090 | -2.265 |
| SeF6 | Selenium hexafluoride | 3.065 | 5.320 | -2.255 |
| C4H10O | Methyl propyl ether | 6.606 | 8.860 | -2.254 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.460 | 7.700 | -2.239 |
| CH3SCH3 | Dimethyl sulfide | 5.313 | 7.550 | -2.237 |
| C4H2 | Diacetylene | 4.580 | 6.811 | -2.230 |
| P | Phosphorus atom | 1.417 | 3.630 | -2.213 |
| CH2ClCH2OH | 2-Chloroethanol | 4.680 | 6.880 | -2.200 |
| CH3CH2SH | ethanethiol | 5.193 | 7.380 | -2.187 |
| CH3CH2SH | ethanethiol | 5.203 | 7.380 | -2.176 |
| CH2CHCHO | Acrolein | 4.213 | 6.379 | -2.167 |
| C4H8O2 | Ethyl acetate | 6.488 | 8.620 | -2.132 |
| BeH2 | beryllium dihydride | 2.210 | 4.340 | -2.131 |
| C2H4S | Thiirane | 4.805 | 6.910 | -2.105 |
| Cl2 | Chlorine diatomic | 2.505 | 4.610 | -2.105 |
| CH3CH2COOH | Propanoic Acid | 4.860 | 6.960 | -2.100 |
| C3H7ONO | Propyl nitrite | 6.414 | 8.500 | -2.086 |
| C4H10O | Ethoxy ethane | 6.645 | 8.730 | -2.084 |
| CH2CHCH2CH3 | 1-Butene | 5.751 | 7.830 | -2.079 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 5.992 | 8.049 | -2.058 |
| CF3Cl | Methane, chlorotrifluoro- | 2.595 | 4.650 | -2.055 |
| C4H10O | 1-Butanol | 6.522 | 8.570 | -2.047 |
| CH2CHCHO | Acrolein | 4.367 | 6.379 | -2.013 |
| Si2H6 | disilane | 7.398 | 9.410 | -2.012 |
| AsH3 | Arsine | 3.463 | 5.468 | -2.005 |
| CH3CCH | propyne | 3.550 | 5.550 | -2.000 |
| CH3CH2CH2CH3 | Butane | 6.090 | 8.020 | -1.930 |
| C2H6O2S | Dimethyl sulfone | 6.476 | 8.401 | -1.924 |
| GeF4 | Germanium tetrafluoride | 2.133 | 4.050 | -1.917 |
| C3F6 | hexafluoropropene | 3.930 | 5.838 | -1.908 |
| CF3CHF2 | pentafluoroethane | 2.716 | 4.623 | -1.908 |
| OCS | Carbonyl sulfide | 3.204 | 5.090 | -1.887 |
| HCOOC2H5 | Ethyl formate | 4.998 | 6.880 | -1.882 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.103 | 7.969 | -1.867 |
| C3H6O3 | 1,3,5-Trioxane | 5.189 | 7.020 | -1.830 |
| CH3CH2CHO | Propanal | 4.522 | 6.350 | -1.828 |
| CH2CHCH3 | Propene | 4.239 | 5.990 | -1.751 |
| CH2CO | Ketene | 2.659 | 4.400 | -1.740 |
| CH2CHCH3 | Propene | 4.257 | 5.990 | -1.732 |
| CH3COCH3 | Acetone | 4.547 | 6.270 | -1.723 |
| C2H5CN | ethyl cyanide | 4.518 | 6.240 | -1.722 |
| CH3Cl | Methyl chloride | 2.695 | 4.416 | -1.721 |
| CH3Cl | Methyl chloride | 2.696 | 4.416 | -1.720 |
| H2S | Hydrogen sulfide | 1.915 | 3.631 | -1.716 |
| H2S | Hydrogen sulfide | 1.918 | 3.631 | -1.713 |
| C2N2 | Cyanogen | 3.319 | 5.015 | -1.696 |
| C3H7OH | 1-Propanol | 5.013 | 6.670 | -1.657 |
| CH2CCH2 | allene | 4.054 | 5.690 | -1.636 |
| CHONH2 | formamide | 2.458 | 4.080 | -1.622 |
| CHONH2 | formamide | 2.458 | 4.080 | -1.622 |
| C2H2 | Acetylene | 1.870 | 3.487 | -1.617 |
| C2H2 | Acetylene | 1.870 | 3.487 | -1.617 |
| CH3OCH3 | Dimethyl ether | 3.570 | 5.160 | -1.590 |
| C3H6 | Cyclopropane | 4.062 | 5.640 | -1.578 |
| HCl | Hydrogen chloride | 0.942 | 2.515 | -1.573 |
| HCl | Hydrogen chloride | 0.942 | 2.515 | -1.573 |
| C3H6 | Cyclopropane | 4.068 | 5.640 | -1.572 |
| N2H4 | Hydrazine | 1.890 | 3.460 | -1.570 |
| CH3SH | Methanethiol | 3.636 | 5.186 | -1.551 |
| CH3SH | Methanethiol | 3.650 | 5.186 | -1.536 |
| CH3CH2OH | Ethanol | 3.579 | 5.112 | -1.533 |
| SiH4 | Silane | 3.245 | 4.777 | -1.533 |
| C2H4 | Ethylene | 2.661 | 4.188 | -1.526 |
| C2H4 | Ethylene | 2.662 | 4.188 | -1.526 |
| CH3NO2 | Methane, nitro- | 3.275 | 4.800 | -1.524 |
| SiH4 | Silane | 3.276 | 4.777 | -1.501 |
| SF6 | Sulfur Hexafluoride | 3.064 | 4.490 | -1.426 |
| O3 | Ozone | 1.697 | 3.079 | -1.382 |
| C2H4O | Ethylene oxide | 3.099 | 4.431 | -1.332 |
| CHF3 | Methane, trifluoro- | 1.475 | 2.801 | -1.326 |
| PF5 | Phosphorus pentafluoride | 2.327 | 3.650 | -1.323 |
| C3H8 | Propane | 4.604 | 5.921 | -1.318 |
| HCOOH | Formic acid | 2.009 | 3.319 | -1.310 |
| C3H8 | Propane | 4.613 | 5.921 | -1.309 |
| HCOOH | Formic acid | 2.018 | 3.319 | -1.302 |
| PH3 | Phosphine | 2.953 | 4.237 | -1.284 |
| NO2 | Nitrogen dioxide | 1.632 | 2.910 | -1.279 |
| NO2 | Nitrogen dioxide | 1.633 | 2.910 | -1.278 |
| PH3 | Phosphine | 2.962 | 4.237 | -1.274 |
| F2SO | Thionyl Fluoride | 2.666 | 3.927 | -1.261 |
| HCOOH | Formic acid | 2.059 | 3.319 | -1.260 |
| CH3NH2 | methyl amine | 2.496 | 3.754 | -1.258 |
| SO2 | Sulfur dioxide | 2.625 | 3.882 | -1.258 |
| GeH4 | Germane | 3.522 | 4.770 | -1.248 |
| CH3NH2 | methyl amine | 2.506 | 3.754 | -1.248 |
| CH3CN | Acetonitrile | 3.037 | 4.280 | -1.243 |
| N2O | Nitrous oxide | 1.756 | 2.998 | -1.242 |
| SO2 | Sulfur dioxide | 2.643 | 3.882 | -1.240 |
| N2O | Nitrous oxide | 1.761 | 2.998 | -1.236 |
| GeH4 | Germane | 3.540 | 4.770 | -1.231 |
| B2H6 | Diborane | 3.905 | 5.115 | -1.210 |
| NF3 | Nitrogen trifluoride | 1.606 | 2.810 | -1.203 |
| B2H6 | Diborane | 3.921 | 5.115 | -1.194 |
| CH2F2 | Methane, difluoro- | 1.567 | 2.761 | -1.194 |
| BF3 | Borane, trifluoro- | 1.250 | 2.420 | -1.170 |
| NH3 | Ammonia | 0.940 | 2.103 | -1.163 |
| NH3 | Ammonia | 0.943 | 2.103 | -1.160 |
| CH3CHO | Acetaldehyde | 3.139 | 4.278 | -1.139 |
| H2CO | Formaldehyde | 1.642 | 2.770 | -1.127 |
| C2H6 | Ethane | 3.099 | 4.226 | -1.127 |
| CH3OH | Methyl alcohol | 2.087 | 3.210 | -1.123 |
| CH3OH | Methyl alcohol | 2.087 | 3.210 | -1.123 |
| H2CO | Formaldehyde | 1.651 | 2.770 | -1.119 |
| HCN | Hydrogen cyanide | 1.510 | 2.593 | -1.083 |
| HCN | Hydrogen cyanide | 1.514 | 2.593 | -1.080 |
| C2H6 | Ethane | 3.152 | 4.226 | -1.074 |
| C2H6 | Ethane | 3.156 | 4.226 | -1.070 |
| C2H6 | Ethane | 3.157 | 4.226 | -1.070 |
| CO2 | Carbon dioxide | 1.515 | 2.507 | -0.992 |
| CO2 | Carbon dioxide | 1.518 | 2.507 | -0.990 |
| As4 | Arsenic tetramer | 16.386 | 17.293 | -0.907 |
| CH3F | Methyl fluoride | 1.636 | 2.540 | -0.904 |
| CH3F | Methyl fluoride | 1.641 | 2.540 | -0.899 |
| H2O | Water | 0.608 | 1.501 | -0.893 |
| H2O | Water | 0.611 | 1.501 | -0.890 |
| SO3 | Sulfur trioxide | 3.418 | 4.297 | -0.879 |
| O2 | Oxygen diatomic | 0.727 | 1.562 | -0.835 |
| NO | Nitric oxide | 0.885 | 1.698 | -0.814 |
| NO | Nitric oxide | 0.885 | 1.698 | -0.813 |
| CH4 | Methane | 1.686 | 2.448 | -0.762 |
| O2 | Oxygen diatomic | 0.804 | 1.562 | -0.758 |
| CH4 | Methane | 1.695 | 2.448 | -0.753 |
| O2 | Oxygen diatomic | 0.810 | 1.562 | -0.751 |
| C10H8 | Azulene | 14.802 | 15.520 | -0.718 |
| CO | Carbon monoxide | 1.239 | 1.953 | -0.714 |
| N2 | Nitrogen diatomic | 1.027 | 1.710 | -0.683 |
| N2 | Nitrogen diatomic | 1.028 | 1.710 | -0.682 |
| F2 | Fluorine diatomic | 0.481 | 1.160 | -0.679 |
| N2 | Nitrogen diatomic | 1.035 | 1.710 | -0.675 |
| N2 | Nitrogen diatomic | 1.035 | 1.710 | -0.675 |
| CO | Carbon monoxide | 1.402 | 1.953 | -0.551 |
| HF | Hydrogen fluoride | 0.253 | 0.800 | -0.547 |
| K | Potassium atom | 50.904 | 43.400 | 7.504 |
| CaO | Calcium monoxide | 20.854 | 2.841 | 18.013 |