|
III.G.11. |
Comparison of polarizabilities for B3LYPultrafine/3-21G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 6.555 | ||
| C60 | Buckminsterfullerene | 64.895 | 79.000 | -14.105 |
| NaLi | lithium sodium | 32.711 | 39.999 | -7.288 |
| SiH3Cl | chlorosilane | 4.340 | 9.113 | -4.774 |
| ClF3 | Chlorine trifluoride | 2.919 | 7.483 | -4.564 |
| CSe2 | Carbon diselenide | 7.038 | 11.269 | -4.232 |
| ClF3 | Chlorine trifluoride | 3.316 | 7.483 | -4.167 |
| CH2Br2 | dibromomethane | 4.791 | 8.680 | -3.889 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 11.790 | 15.610 | -3.820 |
| C10H8 | naphthalene | 13.594 | 17.400 | -3.805 |
| C10H22 | Decane | 15.457 | 19.100 | -3.642 |
| C9H20 | Nonane | 13.891 | 17.370 | -3.479 |
| Xe | Xenon atom | 0.534 | 4.005 | -3.472 |
| BCl3 | Borane, trichloro- | 5.302 | 8.700 | -3.398 |
| Br2 | Bromine diatomic | 3.161 | 6.431 | -3.271 |
| C6H5CHO | benzaldehyde | 9.533 | 12.800 | -3.267 |
| C6H4Cl2 | 1,3-dichlorobenzene | 10.553 | 13.729 | -3.176 |
| CS2 | Carbon disulfide | 5.646 | 8.749 | -3.103 |
| CCl4 | Carbon tetrachloride | 7.066 | 10.002 | -2.936 |
| HCCCl | Chloroacetylene | 3.150 | 6.070 | -2.920 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.524 | 8.401 | -2.877 |
| AsCl3 | Arsenous trichloride | 8.542 | 11.370 | -2.829 |
| BrCN | Cyanogen bromide | 3.039 | 5.824 | -2.785 |
| C6H12 | hex-1-ene | 8.989 | 11.650 | -2.661 |
| CH2Cl2 | Methylene chloride | 4.009 | 6.659 | -2.650 |
| CHCl3 | Chloroform | 5.485 | 8.129 | -2.644 |
| C2H5Br | Ethyl bromide | 4.664 | 7.280 | -2.617 |
| CH3Br | methyl bromide | 3.009 | 5.610 | -2.601 |
| CF3Br | Bromotrifluoromethane | 3.055 | 5.650 | -2.596 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.436 | 8.000 | -2.564 |
| C6H6 | Benzene | 7.427 | 9.959 | -2.533 |
| C4H5N | Pyrrole | 5.466 | 7.940 | -2.474 |
| HBr | hydrogen bromide | 1.163 | 3.616 | -2.453 |
| H2Se | Hydrogen selenide | 2.333 | 4.770 | -2.437 |
| C5H10O | 3-Pentanone | 7.547 | 9.930 | -2.383 |
| CH3CH2CH2CN | Butanenitrile | 6.131 | 8.400 | -2.269 |
| N2O4 | Dinitrogen tetroxide | 4.228 | 6.495 | -2.266 |
| C4H4O | Furan | 4.964 | 7.230 | -2.266 |
| CHCCH2CH3 | 1-Butyne | 5.181 | 7.410 | -2.229 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.290 | 6.499 | -2.209 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.309 | 6.499 | -2.191 |
| CF2Cl2 | difluorodichloromethane | 4.184 | 6.370 | -2.186 |
| CH3SCH3 | Dimethyl sulfide | 5.368 | 7.550 | -2.182 |
| C5H8O | Cyclopentanone | 7.081 | 9.250 | -2.169 |
| C3H4N2 | 1H-Imidazole | 4.931 | 7.090 | -2.159 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.561 | 7.700 | -2.139 |
| CH3CH2SH | ethanethiol | 5.242 | 7.380 | -2.138 |
| CH3CH2SH | ethanethiol | 5.251 | 7.380 | -2.129 |
| Cl2 | Chlorine diatomic | 2.497 | 4.610 | -2.113 |
| C4H2 | Diacetylene | 4.712 | 6.811 | -2.099 |
| CH2ClCH2OH | 2-Chloroethanol | 4.783 | 6.880 | -2.097 |
| P | Phosphorus atom | 1.535 | 3.630 | -2.095 |
| C4H10O | Methyl propyl ether | 6.767 | 8.860 | -2.093 |
| Si2H6 | disilane | 7.319 | 9.410 | -2.091 |
| C2H4S | Thiirane | 4.828 | 6.910 | -2.082 |
| CH2CHCHO | Acrolein | 4.356 | 6.379 | -2.024 |
| AsH3 | Arsine | 3.482 | 5.468 | -1.986 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.074 | 8.049 | -1.976 |
| CH2CHCH2CH3 | 1-Butene | 5.879 | 7.830 | -1.951 |
| N2 | Nitrogen diatomic | -0.231 | 1.710 | -1.941 |
| CH3CCH | propyne | 3.612 | 5.550 | -1.938 |
| C4H8O2 | Ethyl acetate | 6.690 | 8.620 | -1.930 |
| CF3Cl | Methane, chlorotrifluoro- | 2.741 | 4.650 | -1.909 |
| SeF6 | Selenium hexafluoride | 3.423 | 5.320 | -1.897 |
| OCS | Carbonyl sulfide | 3.195 | 5.090 | -1.895 |
| C4H10O | Ethoxy ethane | 6.836 | 8.730 | -1.894 |
| CH2CHCHO | Acrolein | 4.500 | 6.379 | -1.880 |
| CH3CH2CH2CH3 | Butane | 6.178 | 8.020 | -1.842 |
| CF3CHF2 | pentafluoroethane | 2.868 | 4.623 | -1.756 |
| CH3CH2CHO | Propanal | 4.626 | 6.350 | -1.723 |
| CH2CO | Ketene | 2.677 | 4.400 | -1.722 |
| HCOOC2H5 | Ethyl formate | 5.171 | 6.880 | -1.709 |
| CH3Cl | Methyl chloride | 2.718 | 4.416 | -1.698 |
| CH3Cl | Methyl chloride | 2.718 | 4.416 | -1.698 |
| H2S | Hydrogen sulfide | 1.933 | 3.631 | -1.698 |
| H2S | Hydrogen sulfide | 1.933 | 3.631 | -1.698 |
| C3F6 | hexafluoropropene | 4.151 | 5.838 | -1.687 |
| CH2CHCH3 | Propene | 4.325 | 5.990 | -1.664 |
| CH2CHCH3 | Propene | 4.326 | 5.990 | -1.664 |
| C2N2 | Cyanogen | 3.357 | 5.015 | -1.657 |
| C2H5CN | ethyl cyanide | 4.588 | 6.240 | -1.652 |
| GeF4 | Germanium tetrafluoride | 2.407 | 4.050 | -1.643 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.337 | 7.969 | -1.632 |
| CH3COCH3 | Acetone | 4.641 | 6.270 | -1.629 |
| C3H6O3 | 1,3,5-Trioxane | 5.394 | 7.020 | -1.626 |
| C2H6O2S | Dimethyl sulfone | 6.784 | 8.401 | -1.617 |
| C2H2 | Acetylene | 1.871 | 3.487 | -1.616 |
| C2H2 | Acetylene | 1.871 | 3.487 | -1.616 |
| HCl | Hydrogen chloride | 0.938 | 2.515 | -1.577 |
| HCl | Hydrogen chloride | 0.938 | 2.515 | -1.577 |
| C3H7OH | 1-Propanol | 5.127 | 6.670 | -1.542 |
| C3H6 | Cyclopropane | 4.109 | 5.640 | -1.531 |
| C3H6 | Cyclopropane | 4.109 | 5.640 | -1.531 |
| CH2CCH2 | allene | 4.159 | 5.690 | -1.531 |
| CH3SH | Methanethiol | 3.662 | 5.186 | -1.524 |
| CH3SH | Methanethiol | 3.662 | 5.186 | -1.524 |
| N2H4 | Hydrazine | 1.949 | 3.460 | -1.512 |
| SiH4 | Silane | 3.275 | 4.777 | -1.503 |
| SiH4 | Silane | 3.275 | 4.777 | -1.503 |
| C2H4 | Ethylene | 2.702 | 4.188 | -1.485 |
| C2H4 | Ethylene | 2.702 | 4.188 | -1.485 |
| CH3NO2 | Methane, nitro- | 3.322 | 4.800 | -1.478 |
| CH3OCH3 | Dimethyl ether | 3.693 | 5.160 | -1.466 |
| CH3CH2OH | Ethanol | 3.669 | 5.112 | -1.443 |
| O3 | Ozone | 1.652 | 3.079 | -1.427 |
| As4 | Arsenic tetramer | 15.925 | 17.293 | -1.369 |
| NO2 | Nitrogen dioxide | 1.620 | 2.910 | -1.290 |
| NO2 | Nitrogen dioxide | 1.620 | 2.910 | -1.290 |
| C2H4O | Ethylene oxide | 3.160 | 4.431 | -1.271 |
| GeH4 | Germane | 3.517 | 4.770 | -1.253 |
| GeH4 | Germane | 3.517 | 4.770 | -1.253 |
| N2O | Nitrous oxide | 1.749 | 2.998 | -1.249 |
| N2O | Nitrous oxide | 1.749 | 2.998 | -1.249 |
| PH3 | Phosphine | 2.988 | 4.237 | -1.249 |
| PH3 | Phosphine | 2.988 | 4.237 | -1.248 |
| CHF3 | Methane, trifluoro- | 1.555 | 2.801 | -1.246 |
| C3H8 | Propane | 4.678 | 5.921 | -1.243 |
| C3H8 | Propane | 4.678 | 5.921 | -1.243 |
| SO2 | Sulfur dioxide | 2.655 | 3.882 | -1.227 |
| SO2 | Sulfur dioxide | 2.655 | 3.882 | -1.227 |
| HCOOH | Formic acid | 2.092 | 3.319 | -1.227 |
| HCOOH | Formic acid | 2.093 | 3.319 | -1.227 |
| CH3CN | Acetonitrile | 3.075 | 4.280 | -1.204 |
| CH3NH2 | methyl amine | 2.568 | 3.754 | -1.186 |
| CH3NH2 | methyl amine | 2.568 | 3.754 | -1.186 |
| HCOOH | Formic acid | 2.142 | 3.319 | -1.177 |
| SF6 | Sulfur Hexafluoride | 3.335 | 4.490 | -1.155 |
| B2H6 | Diborane | 3.984 | 5.115 | -1.131 |
| B2H6 | Diborane | 3.984 | 5.115 | -1.131 |
| NH3 | Ammonia | 0.976 | 2.103 | -1.127 |
| NH3 | Ammonia | 0.976 | 2.103 | -1.127 |
| NH3 | Ammonia | 0.976 | 2.103 | -1.127 |
| CH2F2 | Methane, difluoro- | 1.637 | 2.761 | -1.124 |
| PF5 | Phosphorus pentafluoride | 2.534 | 3.650 | -1.116 |
| NF3 | Nitrogen trifluoride | 1.700 | 2.810 | -1.109 |
| HCN | Hydrogen cyanide | 1.510 | 2.593 | -1.084 |
| HCN | Hydrogen cyanide | 1.510 | 2.593 | -1.083 |
| H2CO | Formaldehyde | 1.699 | 2.770 | -1.071 |
| H2CO | Formaldehyde | 1.699 | 2.770 | -1.071 |
| H2CO | Formaldehyde | 1.699 | 2.770 | -1.071 |
| BF3 | Borane, trifluoro- | 1.352 | 2.420 | -1.067 |
| CH3CHO | Acetaldehyde | 3.213 | 4.278 | -1.065 |
| CH3OH | Methyl alcohol | 2.150 | 3.210 | -1.059 |
| CH3OH | Methyl alcohol | 2.150 | 3.210 | -1.059 |
| C2H6 | Ethane | 3.199 | 4.226 | -1.027 |
| C2H6 | Ethane | 3.199 | 4.226 | -1.027 |
| C2H6 | Ethane | 3.199 | 4.226 | -1.027 |
| CO2 | Carbon dioxide | 1.535 | 2.507 | -0.972 |
| CO2 | Carbon dioxide | 1.535 | 2.507 | -0.972 |
| K | Potassium atom | 42.516 | 43.400 | -0.884 |
| H2O | Water | 0.633 | 1.501 | -0.868 |
| H2O | Water | 0.633 | 1.501 | -0.868 |
| CH3F | Methyl fluoride | 1.694 | 2.540 | -0.845 |
| CH3F | Methyl fluoride | 1.694 | 2.540 | -0.845 |
| NO | Nitric oxide | 0.878 | 1.698 | -0.820 |
| NO | Nitric oxide | 0.878 | 1.698 | -0.820 |
| SO3 | Sulfur trioxide | 3.494 | 4.297 | -0.803 |
| O2 | Oxygen diatomic | 0.793 | 1.562 | -0.769 |
| O2 | Oxygen diatomic | 0.793 | 1.562 | -0.769 |
| CH4 | Methane | 1.707 | 2.448 | -0.741 |
| CH4 | Methane | 1.707 | 2.448 | -0.741 |
| CO | Carbon monoxide | 1.239 | 1.953 | -0.714 |
| N2 | Nitrogen diatomic | 1.018 | 1.710 | -0.692 |
| N2 | Nitrogen diatomic | 1.018 | 1.710 | -0.692 |
| N2 | Nitrogen diatomic | 1.018 | 1.710 | -0.692 |
| F2 | Fluorine diatomic | 0.486 | 1.160 | -0.674 |
| HF | Hydrogen fluoride | 0.262 | 0.800 | -0.538 |
| C10H8 | Azulene | 15.031 | 15.520 | -0.489 |
| Ne | Neon atom | 0.018 | 0.381 | -0.363 |
| CaO | Calcium monoxide | 14.741 | 2.841 | 11.900 |