|
III.G.11. |
Comparison of polarizabilities for B2PLYP/6-31G**
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.056 | ||
| NaLi | lithium sodium | 31.773 | 39.999 | -8.226 |
| SiH3Cl | chlorosilane | 4.394 | 9.113 | -4.719 |
| ClF3 | Chlorine trifluoride | 3.068 | 7.483 | -4.415 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 13.951 | 17.886 | -3.935 |
| ClF3 | Chlorine trifluoride | 3.615 | 7.483 | -3.869 |
| C24H12 | Coronene | 39.047 | 42.499 | -3.452 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.445 | 15.610 | -3.164 |
| C10H22 | Decane | 16.193 | 19.100 | -2.906 |
| C10H8 | naphthalene | 14.537 | 17.400 | -2.863 |
| CSe2 | Carbon diselenide | 8.441 | 11.269 | -2.829 |
| C9H20 | Nonane | 14.563 | 17.370 | -2.807 |
| BCl3 | Borane, trichloro- | 5.898 | 8.700 | -2.802 |
| AsCl3 | Arsenous trichloride | 8.571 | 11.370 | -2.800 |
| CCl4 | Carbon tetrachloride | 7.287 | 10.002 | -2.716 |
| C6H5CHO | benzaldehyde | 10.342 | 12.800 | -2.458 |
| CS2 | Carbon disulfide | 6.322 | 8.749 | -2.427 |
| N2 | Nitrogen diatomic | -0.716 | 1.710 | -2.426 |
| HCCCl | Chloroacetylene | 3.664 | 6.070 | -2.406 |
| CH2Br2 | dibromomethane | 6.313 | 8.680 | -2.368 |
| As4 | Arsenic tetramer | 14.928 | 17.293 | -2.366 |
| CHCl3 | Chloroform | 5.776 | 8.129 | -2.354 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.051 | 8.401 | -2.350 |
| CH2Cl2 | Methylene chloride | 4.318 | 6.659 | -2.341 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.425 | 13.729 | -2.304 |
| Si2H6 | disilane | 7.189 | 9.410 | -2.220 |
| C6H12 | hex-1-ene | 9.481 | 11.650 | -2.169 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.859 | 8.000 | -2.142 |
| CH3SCH3 | Dimethyl sulfide | 5.611 | 7.550 | -1.939 |
| C2H6O2S | Dimethyl sulfone | 6.467 | 8.401 | -1.934 |
| C4H5N | Pyrrole | 6.031 | 7.940 | -1.909 |
| C6H6 | Benzene | 8.054 | 9.959 | -1.905 |
| Cl2 | Chlorine diatomic | 2.706 | 4.610 | -1.904 |
| CH3CH2SH | ethanethiol | 5.521 | 7.380 | -1.859 |
| C5H10O | 3-Pentanone | 8.072 | 9.930 | -1.858 |
| C2H4S | Thiirane | 5.058 | 6.910 | -1.852 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.654 | 6.499 | -1.846 |
| P | Phosphorus atom | 1.789 | 3.630 | -1.841 |
| CHCCH2CH3 | 1-Butyne | 5.569 | 7.410 | -1.841 |
| CH3CH2SH | ethanethiol | 5.552 | 7.380 | -1.828 |
| CH3CH2CH2CN | Butanenitrile | 6.572 | 8.400 | -1.828 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.678 | 6.499 | -1.821 |
| CF2Cl2 | difluorodichloromethane | 4.563 | 6.370 | -1.807 |
| CH2ClCH2OH | 2-Chloroethanol | 5.114 | 6.880 | -1.766 |
| C4H4O | Furan | 5.468 | 7.230 | -1.762 |
| H2Se | Hydrogen selenide | 3.014 | 4.770 | -1.756 |
| C4H10O | Methyl propyl ether | 7.114 | 8.860 | -1.746 |
| BrCN | Cyanogen bromide | 4.081 | 5.824 | -1.743 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.959 | 7.700 | -1.740 |
| C5H8O | Cyclopentanone | 7.525 | 9.250 | -1.724 |
| Br2 | Bromine diatomic | 4.710 | 6.431 | -1.722 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.285 | 7.969 | -1.685 |
| CH3Br | methyl bromide | 3.935 | 5.610 | -1.675 |
| C2H5Br | Ethyl bromide | 5.608 | 7.280 | -1.672 |
| C4H2 | Diacetylene | 5.180 | 6.811 | -1.631 |
| C3H4N2 | 1H-Imidazole | 5.470 | 7.090 | -1.620 |
| CH3CCH | propyne | 3.938 | 5.550 | -1.612 |
| AsH3 | Arsine | 3.872 | 5.468 | -1.596 |
| CH2CHCHO | Acrolein | 4.786 | 6.379 | -1.594 |
| CH2CHCH2CH3 | 1-Butene | 6.249 | 7.830 | -1.581 |
| C4H10O | Ethoxy ethane | 7.171 | 8.730 | -1.559 |
| C4H10O | 1-Butanol | 7.020 | 8.570 | -1.550 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.526 | 8.049 | -1.523 |
| CH3CH2COOH | Propanoic Acid | 5.442 | 6.960 | -1.519 |
| SiH4 | Silane | 3.286 | 4.777 | -1.491 |
| SiH4 | Silane | 3.287 | 4.777 | -1.490 |
| CH3CH2CH2CH3 | Butane | 6.531 | 8.020 | -1.489 |
| C4H8O2 | Ethyl acetate | 7.136 | 8.620 | -1.484 |
| CF3Br | Bromotrifluoromethane | 4.170 | 5.650 | -1.481 |
| H2S | Hydrogen sulfide | 2.173 | 3.631 | -1.457 |
| H2S | Hydrogen sulfide | 2.174 | 3.631 | -1.457 |
| CH2CHCHO | Acrolein | 4.930 | 6.379 | -1.449 |
| CH3Cl | Methyl chloride | 2.983 | 4.416 | -1.433 |
| HBr | hydrogen bromide | 2.183 | 3.616 | -1.433 |
| CH3Cl | Methyl chloride | 2.984 | 4.416 | -1.432 |
| CF3Cl | Methane, chlorotrifluoro- | 3.226 | 4.650 | -1.424 |
| CH2CHCH3 | Propene | 4.630 | 5.990 | -1.360 |
| OCS | Carbonyl sulfide | 3.730 | 5.090 | -1.360 |
| C2H2 | Acetylene | 2.148 | 3.487 | -1.339 |
| CH3CH2CHO | Propanal | 5.017 | 6.350 | -1.333 |
| CH2CO | Ketene | 3.073 | 4.400 | -1.327 |
| HCOOC2H5 | Ethyl formate | 5.584 | 6.880 | -1.296 |
| CH3SH | Methanethiol | 3.897 | 5.186 | -1.290 |
| CH3SH | Methanethiol | 3.897 | 5.186 | -1.290 |
| C2H5CN | ethyl cyanide | 4.966 | 6.240 | -1.274 |
| CH3COCH3 | Acetone | 5.011 | 6.270 | -1.258 |
| C3H6 | Cyclopropane | 4.390 | 5.640 | -1.250 |
| HCl | Hydrogen chloride | 1.264 | 2.515 | -1.250 |
| HCl | Hydrogen chloride | 1.265 | 2.515 | -1.249 |
| SeF6 | Selenium hexafluoride | 4.077 | 5.320 | -1.243 |
| C2H4 | Ethylene | 2.948 | 4.188 | -1.240 |
| C2H4 | Ethylene | 2.948 | 4.188 | -1.240 |
| C3H7OH | 1-Propanol | 5.437 | 6.670 | -1.233 |
| C3H6O3 | 1,3,5-Trioxane | 5.788 | 7.020 | -1.231 |
| CH3OCH3 | Dimethyl ether | 3.940 | 5.160 | -1.220 |
| CH3CH2OH | Ethanol | 3.908 | 5.112 | -1.204 |
| C2N2 | Cyanogen | 3.814 | 5.015 | -1.201 |
| N2H4 | Hydrazine | 2.264 | 3.460 | -1.196 |
| PH3 | Phosphine | 3.042 | 4.237 | -1.195 |
| PH3 | Phosphine | 3.042 | 4.237 | -1.194 |
| CH2CCH2 | allene | 4.497 | 5.690 | -1.193 |
| O3 | Ozone | 1.910 | 3.079 | -1.169 |
| CF3CHF2 | pentafluoroethane | 3.500 | 4.623 | -1.124 |
| CHONH2 | formamide | 2.962 | 4.080 | -1.117 |
| CHONH2 | formamide | 2.962 | 4.080 | -1.117 |
| CH3NO2 | Methane, nitro- | 3.719 | 4.800 | -1.081 |
| C2H4O | Ethylene oxide | 3.389 | 4.431 | -1.041 |
| B2H6 | Diborane | 4.097 | 5.115 | -1.019 |
| B2H6 | Diborane | 4.097 | 5.115 | -1.018 |
| SF6 | Sulfur Hexafluoride | 3.528 | 4.490 | -0.962 |
| C3H8 | Propane | 4.964 | 5.921 | -0.957 |
| C3H8 | Propane | 4.965 | 5.921 | -0.957 |
| SO2 | Sulfur dioxide | 2.926 | 3.882 | -0.956 |
| GeF4 | Germanium tetrafluoride | 3.100 | 4.050 | -0.950 |
| CH3NH2 | methyl amine | 2.833 | 3.754 | -0.920 |
| CH3NH2 | methyl amine | 2.833 | 3.754 | -0.920 |
| NO2 | Nitrogen dioxide | 1.994 | 2.910 | -0.916 |
| NO2 | Nitrogen dioxide | 1.995 | 2.910 | -0.916 |
| C3F6 | hexafluoropropene | 4.933 | 5.838 | -0.906 |
| HCOOH | Formic acid | 2.426 | 3.319 | -0.893 |
| HCOOH | Formic acid | 2.427 | 3.319 | -0.893 |
| CH3CN | Acetonitrile | 3.390 | 4.280 | -0.889 |
| CH3OH | Methyl alcohol | 2.337 | 3.210 | -0.873 |
| CH3OH | Methyl alcohol | 2.337 | 3.210 | -0.873 |
| SO3 | Sulfur trioxide | 3.433 | 4.297 | -0.864 |
| NH3 | Ammonia | 1.248 | 2.103 | -0.855 |
| NH3 | Ammonia | 1.248 | 2.103 | -0.855 |
| HCN | Hydrogen cyanide | 1.743 | 2.593 | -0.850 |
| HCN | Hydrogen cyanide | 1.743 | 2.593 | -0.850 |
| HCOOH | Formic acid | 2.476 | 3.319 | -0.843 |
| N2O | Nitrous oxide | 2.171 | 2.998 | -0.827 |
| N2O | Nitrous oxide | 2.172 | 2.998 | -0.826 |
| H2CO | Formaldehyde | 1.946 | 2.770 | -0.824 |
| H2CO | Formaldehyde | 1.947 | 2.770 | -0.823 |
| NF3 | Nitrogen trifluoride | 1.988 | 2.810 | -0.822 |
| CHF3 | Methane, trifluoro- | 1.979 | 2.801 | -0.822 |
| CH2F2 | Methane, difluoro- | 1.947 | 2.761 | -0.813 |
| C2H6 | Ethane | 3.415 | 4.226 | -0.812 |
| C2H6 | Ethane | 3.415 | 4.226 | -0.811 |
| CH3CHO | Acetaldehyde | 3.517 | 4.278 | -0.761 |
| H2O | Water | 0.781 | 1.501 | -0.720 |
| H2O | Water | 0.781 | 1.501 | -0.720 |
| PF5 | Phosphorus pentafluoride | 2.932 | 3.650 | -0.718 |
| GeH4 | Germane | 4.118 | 4.770 | -0.652 |
| GeH4 | Germane | 4.119 | 4.770 | -0.651 |
| CH3F | Methyl fluoride | 1.910 | 2.540 | -0.630 |
| CH3F | Methyl fluoride | 1.911 | 2.540 | -0.629 |
| CO2 | Carbon dioxide | 1.892 | 2.507 | -0.615 |
| CO2 | Carbon dioxide | 1.892 | 2.507 | -0.615 |
| CH4 | Methane | 1.857 | 2.448 | -0.591 |
| CH4 | Methane | 1.857 | 2.448 | -0.591 |
| NO | Nitric oxide | 1.131 | 1.698 | -0.567 |
| NO | Nitric oxide | 1.131 | 1.698 | -0.567 |
| O2 | Oxygen diatomic | 1.025 | 1.562 | -0.537 |
| O2 | Oxygen diatomic | 1.025 | 1.562 | -0.537 |
| CO | Carbon monoxide | 1.420 | 1.953 | -0.533 |
| N2 | Nitrogen diatomic | 1.264 | 1.710 | -0.446 |
| N2 | Nitrogen diatomic | 1.264 | 1.710 | -0.446 |
| N2 | Nitrogen diatomic | 1.264 | 1.710 | -0.446 |
| H2 | Hydrogen diatomic | 0.367 | 0.787 | -0.420 |
| F2 | Fluorine diatomic | 0.784 | 1.160 | -0.377 |
| HF | Hydrogen fluoride | 0.424 | 0.800 | -0.376 |
| HF | Hydrogen fluoride | 0.424 | 0.800 | -0.376 |
| H2+ | Hydrogen cation | 0.315 | 0.469 | -0.154 |
| C10H8 | Azulene | 16.073 | 15.520 | 0.553 |
| K | Potassium atom | 44.257 | 43.400 | 0.857 |
| CaO | Calcium monoxide | 9.261 | 2.841 | 6.421 |