|
III.G.11. |
Comparison of polarizabilities for MP2/STO-3G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 3.813 | ||
| NaLi | lithium sodium | 8.600 | 39.999 | -31.399 |
| C60 | Buckminsterfullerene | 50.545 | 79.000 | -28.455 |
| C24H12 | Coronene | 26.453 | 42.499 | -16.047 |
| C16H10 | Pyrene | 16.124 | 29.720 | -13.596 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 5.778 | 17.886 | -12.108 |
| C10H22 | Decane | 8.173 | 19.100 | -10.926 |
| C9H20 | Nonane | 7.337 | 17.370 | -10.033 |
| As4 | Arsenic tetramer | 7.831 | 17.293 | -9.463 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 6.359 | 15.610 | -9.251 |
| PBr3 | Phosphorus tribromide | 5.132 | 14.380 | -9.247 |
| C10H8 | naphthalene | 9.045 | 17.400 | -8.354 |
| GeCl4 | Germanium Tetrachloride | 4.377 | 12.490 | -8.113 |
| C6H15N | triethylamine | 5.519 | 13.380 | -7.861 |
| BBr3 | Boron tribromide | 3.717 | 11.351 | -7.634 |
| SiH3Cl | chlorosilane | 1.947 | 9.113 | -7.167 |
| C6H4Cl2 | 1,3-dichlorobenzene | 6.666 | 13.729 | -7.063 |
| C3H7OC3H7 | di-n-propyl ether | 5.355 | 12.219 | -6.864 |
| C6H12 | hex-1-ene | 4.809 | 11.650 | -6.841 |
| AsCl3 | Arsenous trichloride | 4.532 | 11.370 | -6.838 |
| CSe2 | Carbon diselenide | 4.527 | 11.269 | -6.742 |
| C6H5CHO | benzaldehyde | 6.142 | 12.800 | -6.658 |
| CCl3CHO | trichloroacetaldehyde | 3.878 | 10.500 | -6.622 |
| CH3CHBrCH3 | i-propyl bromide | 3.189 | 9.600 | -6.411 |
| Cl2CS | Thiophosgene | 3.178 | 9.573 | -6.395 |
| CCl4 | Carbon tetrachloride | 3.638 | 10.002 | -6.364 |
| CH2Br2 | dibromomethane | 2.378 | 8.680 | -6.302 |
| Si2H6 | disilane | 3.150 | 9.410 | -6.260 |
| BCl3 | Borane, trichloro- | 2.720 | 8.700 | -5.980 |
| CH3CH2CH2Br | n-propyl bromide | 3.191 | 9.070 | -5.879 |
| C5H10O | 3-Pentanone | 4.179 | 9.930 | -5.751 |
| CS2 | Carbon disulfide | 3.155 | 8.749 | -5.594 |
| CHCl3 | Chloroform | 2.778 | 8.129 | -5.352 |
| C5H10 | Cyclopentane | 3.824 | 9.170 | -5.346 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 3.131 | 8.401 | -5.270 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 2.763 | 8.000 | -5.238 |
| C5H8O | Cyclopentanone | 4.017 | 9.250 | -5.233 |
| C4H10O | Methyl propyl ether | 3.671 | 8.860 | -5.188 |
| C6H6 | Benzene | 4.833 | 9.959 | -5.126 |
| C4H10O | Ethoxy ethane | 3.690 | 8.730 | -5.040 |
| CH3CH2CH2CN | Butanenitrile | 3.386 | 8.400 | -5.014 |
| C4H10O | 1-Butanol | 3.627 | 8.570 | -4.942 |
| C2H5Br | Ethyl bromide | 2.344 | 7.280 | -4.937 |
| CH3SCH3 | Dimethyl sulfide | 2.616 | 7.550 | -4.934 |
| CH3CH2SH | ethanethiol | 2.545 | 7.380 | -4.835 |
| CH3CH(CH3)CH3 | Isobutane | 3.181 | 8.009 | -4.828 |
| CH3CH2CH2CH3 | Butane | 3.200 | 8.020 | -4.819 |
| CH3CH2SH | ethanethiol | 2.563 | 7.380 | -4.816 |
| Br2 | Bromine diatomic | 1.676 | 6.431 | -4.756 |
| C4H8O2 | Ethyl acetate | 3.922 | 8.620 | -4.697 |
| CH2CHCH2CH3 | 1-Butene | 3.142 | 7.830 | -4.688 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 3.373 | 8.049 | -4.676 |
| C3H7ONO | Propyl nitrite | 3.825 | 8.500 | -4.675 |
| NH2CH2CH2CH3 | 1-Propanamine | 3.033 | 7.700 | -4.667 |
| CH2Cl2 | Methylene chloride | 2.004 | 6.659 | -4.656 |
| CHCCH2CH3 | 1-Butyne | 2.782 | 7.410 | -4.628 |
| C10H8 | Azulene | 10.925 | 15.520 | -4.595 |
| C2H4S | Thiirane | 2.374 | 6.910 | -4.536 |
| C4H5N | Pyrrole | 3.456 | 7.940 | -4.484 |
| C3H7NO | dimethylformamide | 3.367 | 7.809 | -4.442 |
| HCCCl | Chloroacetylene | 1.632 | 6.070 | -4.437 |
| CH3SOCH3 | Dimethyl sulfoxide | 3.559 | 7.969 | -4.410 |
| C3H7NO | dimethylformamide | 3.459 | 7.809 | -4.350 |
| CH2ClCH2OH | 2-Chloroethanol | 2.607 | 6.880 | -4.273 |
| C4H2 | Diacetylene | 2.556 | 6.811 | -4.255 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 2.304 | 6.499 | -4.196 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 2.311 | 6.499 | -4.189 |
| BrCN | Cyanogen bromide | 1.680 | 5.824 | -4.143 |
| C4H4O | Furan | 3.096 | 7.230 | -4.134 |
| CH3Br | methyl bromide | 1.486 | 5.610 | -4.124 |
| CH3CH2COOH | Propanoic Acid | 2.972 | 6.960 | -3.988 |
| CF2Cl2 | difluorodichloromethane | 2.442 | 6.370 | -3.928 |
| C3H4N2 | 1H-Imidazole | 3.172 | 7.090 | -3.918 |
| CH2CHCHO | Acrolein | 2.468 | 6.379 | -3.912 |
| AsH3 | Arsine | 1.562 | 5.468 | -3.906 |
| C2H6O2S | Dimethyl sulfone | 4.512 | 8.401 | -3.889 |
| C3H7OH | 1-Propanol | 2.794 | 6.670 | -3.876 |
| CH2CHCHO | Acrolein | 2.513 | 6.379 | -3.866 |
| CH3CH2CHO | Propanal | 2.512 | 6.350 | -3.838 |
| HCOOC2H5 | Ethyl formate | 3.056 | 6.880 | -3.824 |
| CH3COCH3 | Acetone | 2.536 | 6.270 | -3.733 |
| C2H5CN | ethyl cyanide | 2.554 | 6.240 | -3.686 |
| H2Se | Hydrogen selenide | 1.086 | 4.770 | -3.685 |
| H2Se | Hydrogen selenide | 1.086 | 4.770 | -3.685 |
| CH2CHCH3 | Propene | 2.310 | 5.990 | -3.679 |
| C3H6O3 | 1,3,5-Trioxane | 3.388 | 7.020 | -3.632 |
| CH3CCH | propyne | 1.942 | 5.550 | -3.608 |
| C3H8 | Propane | 2.392 | 5.921 | -3.529 |
| C3H8 | Propane | 2.392 | 5.921 | -3.529 |
| CH3SH | Methanethiol | 1.725 | 5.186 | -3.461 |
| CH3SH | Methanethiol | 1.726 | 5.186 | -3.461 |
| C3H6 | Cyclopropane | 2.204 | 5.640 | -3.436 |
| C6F6 | hexafluorobenzene | 6.203 | 9.580 | -3.377 |
| SiH4 | Silane | 1.404 | 4.777 | -3.373 |
| SiH4 | Silane | 1.404 | 4.777 | -3.373 |
| Cl2 | Chlorine diatomic | 1.251 | 4.610 | -3.359 |
| GeH4 | Germane | 1.418 | 4.770 | -3.352 |
| GeH4 | Germane | 1.418 | 4.770 | -3.352 |
| CH2CCH2 | allene | 2.408 | 5.690 | -3.282 |
| C3F8 | perfluoropropane | 3.288 | 6.525 | -3.237 |
| OCS | Carbonyl sulfide | 1.930 | 5.090 | -3.160 |
| CH3OCH3 | Dimethyl ether | 2.016 | 5.160 | -3.144 |
| SO2 | Sulfur dioxide | 0.747 | 3.882 | -3.135 |
| BeH2 | beryllium dihydride | 1.221 | 4.340 | -3.119 |
| CH3CH2OH | Ethanol | 2.001 | 5.112 | -3.112 |
| B2H6 | Diborane | 2.027 | 5.115 | -3.088 |
| B2H6 | Diborane | 2.027 | 5.115 | -3.088 |
| HBr | hydrogen bromide | 0.531 | 3.616 | -3.085 |
| CH3Cl | Methyl chloride | 1.339 | 4.416 | -3.077 |
| CH3Cl | Methyl chloride | 1.339 | 4.416 | -3.077 |
| C2N2 | Cyanogen | 1.978 | 5.015 | -3.037 |
| PH3 | Phosphine | 1.325 | 4.237 | -2.912 |
| PH3 | Phosphine | 1.325 | 4.237 | -2.911 |
| CF3Cl | Methane, chlorotrifluoro- | 1.767 | 4.650 | -2.883 |
| H2S | Hydrogen sulfide | 0.849 | 3.631 | -2.782 |
| H2S | Hydrogen sulfide | 0.849 | 3.631 | -2.782 |
| C2H4 | Ethylene | 1.449 | 4.188 | -2.738 |
| C2H4 | Ethylene | 1.449 | 4.188 | -2.738 |
| C3F6 | hexafluoropropene | 3.114 | 5.838 | -2.724 |
| CH2CO | Ketene | 1.730 | 4.400 | -2.670 |
| CH3NO2 | Methane, nitro- | 2.131 | 4.800 | -2.669 |
| C2H4O | Ethylene oxide | 1.771 | 4.431 | -2.660 |
| C2H6 | Ethane | 1.602 | 4.226 | -2.625 |
| C2H6 | Ethane | 1.602 | 4.226 | -2.625 |
| CH3CHO | Acetaldehyde | 1.715 | 4.278 | -2.563 |
| CH3CN | Acetonitrile | 1.730 | 4.280 | -2.550 |
| CF3CHF2 | pentafluoroethane | 2.131 | 4.623 | -2.493 |
| C2H2 | Acetylene | 1.020 | 3.487 | -2.467 |
| C2F6 | hexafluoroethane | 2.210 | 4.668 | -2.458 |
| CHONH2 | formamide | 1.634 | 4.080 | -2.445 |
| SeF6 | Selenium hexafluoride | 2.889 | 5.320 | -2.431 |
| CHONH2 | formamide | 1.654 | 4.080 | -2.426 |
| GeF4 | Germanium tetrafluoride | 1.645 | 4.050 | -2.404 |
| GeF4 | Germanium tetrafluoride | 1.645 | 4.050 | -2.404 |
| O3 | Ozone | 0.750 | 3.079 | -2.329 |
| CH3NH2 | methyl amine | 1.435 | 3.754 | -2.319 |
| CH3NH2 | methyl amine | 1.435 | 3.754 | -2.319 |
| N2H4 | Hydrazine | 1.332 | 3.460 | -2.128 |
| HCl | Hydrogen chloride | 0.424 | 2.515 | -2.091 |
| CH3OH | Methyl alcohol | 1.196 | 3.210 | -2.013 |
| HCOOH | Formic acid | 1.336 | 3.319 | -1.983 |
| HCOOH | Formic acid | 1.336 | 3.319 | -1.983 |
| HCOOH | Formic acid | 1.365 | 3.319 | -1.954 |
| F2SO | Thionyl Fluoride | 2.047 | 3.927 | -1.880 |
| H2CO | Formaldehyde | 0.891 | 2.770 | -1.879 |
| H2CO | Formaldehyde | 0.891 | 2.770 | -1.879 |
| H2CO | Formaldehyde | 0.891 | 2.770 | -1.879 |
| NO2 | Nitrogen dioxide | 1.098 | 2.910 | -1.813 |
| NO2 | Nitrogen dioxide | 1.098 | 2.910 | -1.812 |
| NF3 | Nitrogen trifluoride | 1.049 | 2.810 | -1.761 |
| CH2F2 | Methane, difluoro- | 1.016 | 2.761 | -1.745 |
| HCN | Hydrogen cyanide | 0.865 | 2.593 | -1.728 |
| HCN | Hydrogen cyanide | 0.866 | 2.593 | -1.727 |
| CHF3 | Methane, trifluoro- | 1.075 | 2.801 | -1.726 |
| PF5 | Phosphorus pentafluoride | 1.929 | 3.650 | -1.721 |
| N2O | Nitrous oxide | 1.342 | 2.998 | -1.655 |
| N2O | Nitrous oxide | 1.343 | 2.998 | -1.655 |
| CH4 | Methane | 0.816 | 2.448 | -1.632 |
| CH4 | Methane | 0.816 | 2.448 | -1.632 |
| CH3F | Methyl fluoride | 0.926 | 2.540 | -1.614 |
| CH3F | Methyl fluoride | 0.926 | 2.540 | -1.614 |
| SF6 | Sulfur Hexafluoride | 2.879 | 4.490 | -1.611 |
| O2 | Oxygen diatomic | 0.014 | 1.562 | -1.548 |
| NH3 | Ammonia | 0.642 | 2.103 | -1.461 |
| NH3 | Ammonia | 0.642 | 2.103 | -1.461 |
| CO2 | Carbon dioxide | 1.142 | 2.507 | -1.365 |
| CO2 | Carbon dioxide | 1.142 | 2.507 | -1.365 |
| O2 | Oxygen diatomic | 0.239 | 1.562 | -1.323 |
| CO | Carbon monoxide | 0.677 | 1.953 | -1.276 |
| CO | Carbon monoxide | 0.715 | 1.953 | -1.238 |
| NO | Nitric oxide | 0.464 | 1.698 | -1.234 |
| NO | Nitric oxide | 0.513 | 1.698 | -1.185 |
| H2O | Water | 0.410 | 1.501 | -1.091 |
| H2O | Water | 0.410 | 1.501 | -1.091 |
| N2 | Nitrogen diatomic | 0.628 | 1.710 | -1.082 |
| N2 | Nitrogen diatomic | 0.628 | 1.710 | -1.082 |
| N2 | Nitrogen diatomic | 0.628 | 1.710 | -1.082 |
| SO3 | Sulfur trioxide | 3.271 | 4.297 | -1.026 |
| N2 | Nitrogen diatomic | 0.784 | 1.710 | -0.926 |
| HF | Hydrogen fluoride | 0.176 | 0.800 | -0.624 |
| CaO | Calcium monoxide | 12.958 | 2.841 | 10.118 |