|
III.G.11. |
Comparison of polarizabilities for B2PLYP/3-21G*
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 6.483 | ||
| N2 | Nitrogen diatomic | -8.442 | 1.710 | -10.152 |
| NaLi | lithium sodium | 33.885 | 39.999 | -6.114 |
| C24H12 | Coronene | 36.555 | 42.499 | -5.944 |
| SiH3Cl | chlorosilane | 4.188 | 9.113 | -4.925 |
| ClF3 | Chlorine trifluoride | 2.584 | 7.483 | -4.899 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 13.348 | 17.886 | -4.538 |
| ClF3 | Chlorine trifluoride | 3.059 | 7.483 | -4.424 |
| C10H8 | naphthalene | 13.412 | 17.400 | -3.988 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 11.639 | 15.610 | -3.970 |
| C10H22 | Decane | 15.249 | 19.100 | -3.851 |
| C9H20 | Nonane | 13.706 | 17.370 | -3.664 |
| C6H5CHO | benzaldehyde | 9.395 | 12.800 | -3.405 |
| AsCl3 | Arsenous trichloride | 8.167 | 11.370 | -3.203 |
| CSe2 | Carbon diselenide | 8.070 | 11.269 | -3.199 |
| C6H4Cl2 | 1,3-dichlorobenzene | 10.663 | 13.729 | -3.067 |
| CH2Br2 | dibromomethane | 5.702 | 8.680 | -2.978 |
| BCl3 | Borane, trichloro- | 5.746 | 8.700 | -2.954 |
| CCl4 | Carbon tetrachloride | 7.104 | 10.002 | -2.899 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.582 | 8.401 | -2.818 |
| C6H12 | hex-1-ene | 8.843 | 11.650 | -2.808 |
| As4 | Arsenic tetramer | 14.486 | 17.293 | -2.807 |
| HCCCl | Chloroacetylene | 3.309 | 6.070 | -2.760 |
| CS2 | Carbon disulfide | 6.000 | 8.749 | -2.749 |
| C2H6O2S | Dimethyl sulfone | 5.803 | 8.401 | -2.598 |
| C6H6 | Benzene | 7.362 | 9.959 | -2.597 |
| CHCl3 | Chloroform | 5.591 | 8.129 | -2.538 |
| C4H5N | Pyrrole | 5.413 | 7.940 | -2.526 |
| CH2Cl2 | Methylene chloride | 4.142 | 6.659 | -2.518 |
| Si2H6 | disilane | 6.921 | 9.410 | -2.489 |
| C5H10O | 3-Pentanone | 7.455 | 9.930 | -2.475 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.560 | 8.000 | -2.440 |
| CH3CH2CH2CN | Butanenitrile | 6.041 | 8.400 | -2.359 |
| CHCCH2CH3 | 1-Butyne | 5.076 | 7.410 | -2.334 |
| CH3SCH3 | Dimethyl sulfide | 5.219 | 7.550 | -2.331 |
| C4H4O | Furan | 4.915 | 7.230 | -2.315 |
| Br2 | Bromine diatomic | 4.126 | 6.431 | -2.306 |
| C4H2 | Diacetylene | 4.543 | 6.811 | -2.267 |
| CH3CH2SH | ethanethiol | 5.142 | 7.380 | -2.238 |
| C5H8O | Cyclopentanone | 7.020 | 9.250 | -2.229 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.482 | 7.700 | -2.217 |
| CH3CH2SH | ethanethiol | 5.164 | 7.380 | -2.216 |
| BrCN | Cyanogen bromide | 3.612 | 5.824 | -2.212 |
| C3H4N2 | 1H-Imidazole | 4.883 | 7.090 | -2.207 |
| C4H10O | Methyl propyl ether | 6.677 | 8.860 | -2.183 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.320 | 6.499 | -2.179 |
| C2H4S | Thiirane | 4.743 | 6.910 | -2.167 |
| CH3SOCH3 | Dimethyl sulfoxide | 5.804 | 7.969 | -2.166 |
| CF2Cl2 | difluorodichloromethane | 4.205 | 6.370 | -2.166 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.335 | 6.499 | -2.165 |
| CF3Br | Bromotrifluoromethane | 3.495 | 5.650 | -2.155 |
| C2H5Br | Ethyl bromide | 5.128 | 7.280 | -2.153 |
| CH2CHCHO | Acrolein | 4.280 | 6.379 | -2.099 |
| CH2ClCH2OH | 2-Chloroethanol | 4.813 | 6.880 | -2.067 |
| SeF6 | Selenium hexafluoride | 3.255 | 5.320 | -2.065 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 5.989 | 8.049 | -2.061 |
| CH3Br | methyl bromide | 3.554 | 5.610 | -2.056 |
| CH2CHCH2CH3 | 1-Butene | 5.783 | 7.830 | -2.048 |
| NO2 | Nitrogen dioxide | 0.875 | 2.910 | -2.035 |
| CH3CCH | propyne | 3.529 | 5.550 | -2.021 |
| Cl2 | Chlorine diatomic | 2.594 | 4.610 | -2.016 |
| CH3CH2COOH | Propanoic Acid | 4.951 | 6.960 | -2.009 |
| C4H10O | 1-Butanol | 6.564 | 8.570 | -2.005 |
| SF6 | Sulfur Hexafluoride | 2.493 | 4.490 | -1.997 |
| NO2 | Nitrogen dioxide | 0.917 | 2.910 | -1.994 |
| C4H8O2 | Ethyl acetate | 6.626 | 8.620 | -1.993 |
| C4H10O | Ethoxy ethane | 6.742 | 8.730 | -1.987 |
| P | Phosphorus atom | 1.652 | 3.630 | -1.978 |
| H2Se | Hydrogen selenide | 2.804 | 4.770 | -1.966 |
| CH2CHCHO | Acrolein | 4.419 | 6.379 | -1.960 |
| CH3CH2CH2CH3 | Butane | 6.106 | 8.020 | -1.914 |
| CF3Cl | Methane, chlorotrifluoro- | 2.760 | 4.650 | -1.890 |
| CF3CHF2 | pentafluoroethane | 2.819 | 4.623 | -1.804 |
| CH3CH2CHO | Propanal | 4.572 | 6.350 | -1.778 |
| AsH3 | Arsine | 3.701 | 5.468 | -1.767 |
| C3F6 | hexafluoropropene | 4.081 | 5.838 | -1.757 |
| HCOOC2H5 | Ethyl formate | 5.136 | 6.880 | -1.744 |
| CH2CHCH3 | Propene | 4.253 | 5.990 | -1.737 |
| C2N2 | Cyanogen | 3.289 | 5.015 | -1.726 |
| C2H5CN | ethyl cyanide | 4.524 | 6.240 | -1.716 |
| HBr | hydrogen bromide | 1.903 | 3.616 | -1.712 |
| CH2CO | Ketene | 2.704 | 4.400 | -1.696 |
| OCS | Carbonyl sulfide | 3.395 | 5.090 | -1.695 |
| C3H6O3 | 1,3,5-Trioxane | 5.333 | 7.020 | -1.687 |
| CH3COCH3 | Acetone | 4.590 | 6.270 | -1.680 |
| C2H2 | Acetylene | 1.837 | 3.487 | -1.649 |
| SiH4 | Silane | 3.141 | 4.777 | -1.637 |
| SiH4 | Silane | 3.141 | 4.777 | -1.637 |
| H2S | Hydrogen sulfide | 2.002 | 3.631 | -1.629 |
| H2S | Hydrogen sulfide | 2.002 | 3.631 | -1.628 |
| C3H7OH | 1-Propanol | 5.054 | 6.670 | -1.615 |
| CH3Cl | Methyl chloride | 2.817 | 4.416 | -1.599 |
| CH3Cl | Methyl chloride | 2.818 | 4.416 | -1.598 |
| CH2CCH2 | allene | 4.102 | 5.690 | -1.588 |
| CH3SH | Methanethiol | 3.615 | 5.186 | -1.571 |
| CH3SH | Methanethiol | 3.616 | 5.186 | -1.571 |
| C3H6 | Cyclopropane | 4.076 | 5.640 | -1.564 |
| CHONH2 | formamide | 2.538 | 4.080 | -1.542 |
| CHONH2 | formamide | 2.538 | 4.080 | -1.542 |
| N2H4 | Hydrazine | 1.922 | 3.460 | -1.538 |
| C2H4 | Ethylene | 2.665 | 4.188 | -1.522 |
| C2H4 | Ethylene | 2.666 | 4.188 | -1.522 |
| CH3OCH3 | Dimethyl ether | 3.647 | 5.160 | -1.513 |
| PF5 | Phosphorus pentafluoride | 2.144 | 3.650 | -1.506 |
| O3 | Ozone | 1.578 | 3.079 | -1.501 |
| CH3CH2OH | Ethanol | 3.616 | 5.112 | -1.496 |
| GeF4 | Germanium tetrafluoride | 2.579 | 4.050 | -1.471 |
| CH3NO2 | Methane, nitro- | 3.331 | 4.800 | -1.469 |
| SO2 | Sulfur dioxide | 2.474 | 3.882 | -1.409 |
| SO3 | Sulfur trioxide | 2.923 | 4.297 | -1.375 |
| PH3 | Phosphine | 2.891 | 4.237 | -1.345 |
| PH3 | Phosphine | 2.892 | 4.237 | -1.345 |
| HCl | Hydrogen chloride | 1.179 | 2.515 | -1.336 |
| HCl | Hydrogen chloride | 1.180 | 2.515 | -1.335 |
| C3H8 | Propane | 4.627 | 5.921 | -1.294 |
| C3H8 | Propane | 4.627 | 5.921 | -1.294 |
| C2H4O | Ethylene oxide | 3.145 | 4.431 | -1.286 |
| CHF3 | Methane, trifluoro- | 1.530 | 2.801 | -1.271 |
| CH3CN | Acetonitrile | 3.030 | 4.280 | -1.249 |
| HCOOH | Formic acid | 2.089 | 3.319 | -1.231 |
| HCOOH | Formic acid | 2.089 | 3.319 | -1.231 |
| CH3NH2 | methyl amine | 2.532 | 3.754 | -1.222 |
| CH3NH2 | methyl amine | 2.532 | 3.754 | -1.222 |
| N2O | Nitrous oxide | 1.812 | 2.998 | -1.186 |
| N2O | Nitrous oxide | 1.812 | 2.998 | -1.185 |
| HCOOH | Formic acid | 2.140 | 3.319 | -1.179 |
| B2H6 | Diborane | 3.947 | 5.115 | -1.168 |
| B2H6 | Diborane | 3.948 | 5.115 | -1.168 |
| CH2F2 | Methane, difluoro- | 1.611 | 2.761 | -1.150 |
| NH3 | Ammonia | 0.962 | 2.103 | -1.141 |
| NH3 | Ammonia | 0.963 | 2.103 | -1.140 |
| NF3 | Nitrogen trifluoride | 1.697 | 2.810 | -1.112 |
| CH3CHO | Acetaldehyde | 3.176 | 4.278 | -1.102 |
| HCN | Hydrogen cyanide | 1.497 | 2.593 | -1.097 |
| HCN | Hydrogen cyanide | 1.497 | 2.593 | -1.096 |
| CH3OH | Methyl alcohol | 2.120 | 3.210 | -1.089 |
| CH3OH | Methyl alcohol | 2.120 | 3.210 | -1.089 |
| H2CO | Formaldehyde | 1.685 | 2.770 | -1.085 |
| H2CO | Formaldehyde | 1.685 | 2.770 | -1.084 |
| C2H6 | Ethane | 3.170 | 4.226 | -1.057 |
| C2H6 | Ethane | 3.170 | 4.226 | -1.056 |
| CO2 | Carbon dioxide | 1.584 | 2.507 | -0.923 |
| CO2 | Carbon dioxide | 1.585 | 2.507 | -0.923 |
| GeH4 | Germane | 3.850 | 4.770 | -0.920 |
| GeH4 | Germane | 3.852 | 4.770 | -0.918 |
| H2O | Water | 0.617 | 1.501 | -0.884 |
| H2O | Water | 0.617 | 1.501 | -0.884 |
| CH3F | Methyl fluoride | 1.673 | 2.540 | -0.867 |
| CH3F | Methyl fluoride | 1.674 | 2.540 | -0.866 |
| NO | Nitric oxide | 0.890 | 1.698 | -0.809 |
| NO | Nitric oxide | 0.890 | 1.698 | -0.809 |
| O2 | Oxygen diatomic | 0.765 | 1.562 | -0.797 |
| O2 | Oxygen diatomic | 0.765 | 1.562 | -0.797 |
| CH4 | Methane | 1.695 | 2.448 | -0.753 |
| CH4 | Methane | 1.696 | 2.448 | -0.752 |
| CO | Carbon monoxide | 1.255 | 1.953 | -0.698 |
| N2 | Nitrogen diatomic | 1.021 | 1.710 | -0.689 |
| N2 | Nitrogen diatomic | 1.021 | 1.710 | -0.689 |
| N2 | Nitrogen diatomic | 1.021 | 1.710 | -0.689 |
| F2 | Fluorine diatomic | 0.486 | 1.160 | -0.675 |
| HF | Hydrogen fluoride | 0.256 | 0.800 | -0.544 |
| HF | Hydrogen fluoride | 0.256 | 0.800 | -0.544 |
| C10H8 | Azulene | 14.992 | 15.520 | -0.528 |
| K | Potassium atom | 48.587 | 43.400 | 5.187 |
| CaO | Calcium monoxide | 8.823 | 2.841 | 5.982 |