|
III.G.11. |
Comparison of polarizabilities for MP2/6-311G**
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.428 | ||
| N2 | Nitrogen diatomic | -3.787 | 1.710 | -5.497 |
| NaLi | lithium sodium | 35.411 | 39.999 | -4.588 |
| ClF3 | Chlorine trifluoride | 2.947 | 7.483 | -4.536 |
| SiH3Cl | chlorosilane | 4.689 | 9.113 | -4.424 |
| ClF3 | Chlorine trifluoride | 3.184 | 7.483 | -4.299 |
| PBr3 | Phosphorus tribromide | 10.454 | 14.380 | -3.925 |
| C16H10 | Pyrene | 25.935 | 29.720 | -3.785 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.565 | 17.886 | -3.321 |
| CH2Br2 | dibromomethane | 5.885 | 8.680 | -2.795 |
| CCl4 | Carbon tetrachloride | 7.239 | 10.002 | -2.764 |
| CCl4 | Carbon tetrachloride | 7.239 | 10.002 | -2.764 |
| AsCl3 | Arsenous trichloride | 8.616 | 11.370 | -2.755 |
| GeCl4 | Germanium Tetrachloride | 9.739 | 12.490 | -2.752 |
| CCl3CHO | trichloroacetaldehyde | 7.776 | 10.500 | -2.725 |
| Cl2CS | Thiophosgene | 6.881 | 9.573 | -2.692 |
| BBr3 | Boron tribromide | 8.792 | 11.351 | -2.559 |
| BCl3 | Borane, trichloro- | 6.194 | 8.700 | -2.506 |
| CHCl3 | Chloroform | 5.759 | 8.129 | -2.370 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.063 | 8.401 | -2.337 |
| CH2Cl2 | Methylene chloride | 4.332 | 6.659 | -2.327 |
| Br2 | Bromine diatomic | 4.159 | 6.431 | -2.273 |
| HCCCl | Chloroacetylene | 3.803 | 6.070 | -2.267 |
| CS2 | Carbon disulfide | 6.547 | 8.749 | -2.201 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 13.430 | 15.610 | -2.180 |
| CH3CHBrCH3 | i-propyl bromide | 7.449 | 9.600 | -2.151 |
| CSe2 | Carbon diselenide | 9.207 | 11.269 | -2.062 |
| Cl2 | Chlorine diatomic | 2.559 | 4.610 | -2.051 |
| NO2 | Nitrogen dioxide | 0.871 | 2.910 | -2.039 |
| NO2 | Nitrogen dioxide | 0.875 | 2.910 | -2.035 |
| C10H8 | naphthalene | 15.387 | 17.400 | -2.013 |
| CF2Cl2 | difluorodichloromethane | 4.382 | 6.370 | -1.988 |
| C6H5CHO | benzaldehyde | 10.826 | 12.800 | -1.974 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.044 | 8.000 | -1.956 |
| P | Phosphorus atom | 1.674 | 3.630 | -1.956 |
| BrCN | Cyanogen bromide | 3.881 | 5.824 | -1.943 |
| BeH2 | beryllium dihydride | 2.423 | 4.340 | -1.918 |
| C10H22 | Decane | 17.246 | 19.100 | -1.853 |
| CH3Br | methyl bromide | 3.759 | 5.610 | -1.851 |
| C9H20 | Nonane | 15.521 | 17.370 | -1.850 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.914 | 13.729 | -1.816 |
| C6H15N | triethylamine | 11.615 | 13.380 | -1.765 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.759 | 6.499 | -1.741 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.779 | 6.499 | -1.721 |
| HBr | hydrogen bromide | 1.914 | 3.616 | -1.702 |
| CH3SCH3 | Dimethyl sulfide | 5.852 | 7.550 | -1.698 |
| C2H4S | Thiirane | 5.226 | 6.910 | -1.684 |
| CH3CH2CH2Br | n-propyl bromide | 7.390 | 9.070 | -1.680 |
| O3 | Ozone | 1.399 | 3.079 | -1.680 |
| C2H5Br | Ethyl bromide | 5.627 | 7.280 | -1.654 |
| C2H6O2S | Dimethyl sulfone | 6.766 | 8.401 | -1.635 |
| H2Se | Hydrogen selenide | 3.140 | 4.770 | -1.630 |
| H2Se | Hydrogen selenide | 3.140 | 4.770 | -1.630 |
| Si2H6 | disilane | 7.798 | 9.410 | -1.612 |
| CF3Cl | Methane, chlorotrifluoro- | 3.047 | 4.650 | -1.603 |
| CH2ClCH2OH | 2-Chloroethanol | 5.304 | 6.880 | -1.576 |
| C6H12 | hex-1-ene | 10.076 | 11.650 | -1.574 |
| CH3CH2SH | ethanethiol | 5.851 | 7.380 | -1.529 |
| CH3CH2CH2CN | Butanenitrile | 6.899 | 8.400 | -1.501 |
| Cl | Chlorine atom | 0.702 | 2.180 | -1.478 |
| Cl | Chlorine atom | 0.702 | 2.180 | -1.478 |
| CHCCH2CH3 | 1-Butyne | 5.935 | 7.410 | -1.475 |
| CH3CH2SH | ethanethiol | 5.931 | 7.380 | -1.449 |
| C4H5N | Pyrrole | 6.501 | 7.940 | -1.439 |
| C4H4O | Furan | 5.804 | 7.230 | -1.426 |
| C5H10O | 3-Pentanone | 8.532 | 9.930 | -1.398 |
| CH2CHCHO | Acrolein | 4.987 | 6.379 | -1.393 |
| CH3Cl | Methyl chloride | 3.034 | 4.416 | -1.382 |
| CH3Cl | Methyl chloride | 3.036 | 4.416 | -1.380 |
| CH3CCH | propyne | 4.181 | 5.550 | -1.369 |
| H2S | Hydrogen sulfide | 2.266 | 3.631 | -1.364 |
| H2S | Hydrogen sulfide | 2.267 | 3.631 | -1.364 |
| C4H2 | Diacetylene | 5.455 | 6.811 | -1.355 |
| C4H10O | Methyl propyl ether | 7.515 | 8.860 | -1.345 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.629 | 7.969 | -1.340 |
| C6H6 | Benzene | 8.631 | 9.959 | -1.329 |
| SF6 | Sulfur Hexafluoride | 3.171 | 4.490 | -1.319 |
| SF6 | Sulfur Hexafluoride | 3.171 | 4.490 | -1.319 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.387 | 7.700 | -1.313 |
| OCS | Carbonyl sulfide | 3.781 | 5.090 | -1.309 |
| C5H8O | Cyclopentanone | 7.959 | 9.250 | -1.290 |
| SeF6 | Selenium hexafluoride | 4.041 | 5.320 | -1.279 |
| CF3CHF2 | pentafluoroethane | 3.352 | 4.623 | -1.271 |
| CH2CHCHO | Acrolein | 5.113 | 6.379 | -1.267 |
| C3H4N2 | 1H-Imidazole | 5.826 | 7.090 | -1.264 |
| As4 | Arsenic tetramer | 16.031 | 17.293 | -1.262 |
| GeF4 | Germanium tetrafluoride | 2.793 | 4.050 | -1.257 |
| C3H7OC3H7 | di-n-propyl ether | 10.967 | 12.219 | -1.252 |
| CH3CH2COOH | Propanoic Acid | 5.717 | 6.960 | -1.244 |
| HCl | Hydrogen chloride | 1.290 | 2.515 | -1.224 |
| HCl | Hydrogen chloride | 1.291 | 2.515 | -1.224 |
| AsH3 | Arsine | 4.257 | 5.468 | -1.211 |
| C5H10 | Cyclopentane | 7.978 | 9.170 | -1.192 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.873 | 8.049 | -1.176 |
| C2N2 | Cyanogen | 3.839 | 5.015 | -1.176 |
| CH2CHCH2CH3 | 1-Butene | 6.659 | 7.830 | -1.171 |
| C3H7ONO | Propyl nitrite | 7.357 | 8.500 | -1.142 |
| C4H8O2 | Ethyl acetate | 7.480 | 8.620 | -1.140 |
| C4H10O | Ethoxy ethane | 7.596 | 8.730 | -1.134 |
| CH3SH | Methanethiol | 4.060 | 5.186 | -1.126 |
| C4H10O | 1-Butanol | 7.443 | 8.570 | -1.126 |
| CH3SH | Methanethiol | 4.062 | 5.186 | -1.125 |
| SiH4 | Silane | 3.656 | 4.777 | -1.122 |
| SiH4 | Silane | 3.656 | 4.777 | -1.121 |
| C2H2 | Acetylene | 2.373 | 3.487 | -1.113 |
| C3H6O3 | 1,3,5-Trioxane | 5.930 | 7.020 | -1.089 |
| C3F6 | hexafluoropropene | 4.754 | 5.838 | -1.084 |
| CH2CO | Ketene | 3.318 | 4.400 | -1.081 |
| CH2CHCH3 | Propene | 4.925 | 5.990 | -1.065 |
| HCOOC2H5 | Ethyl formate | 5.824 | 6.880 | -1.057 |
| NF3 | Nitrogen trifluoride | 1.753 | 2.810 | -1.056 |
| CH3CH2CHO | Propanal | 5.294 | 6.350 | -1.055 |
| N2H4 | Hydrazine | 2.410 | 3.460 | -1.050 |
| B | Boron atom | 1.981 | 3.030 | -1.049 |
| C2H5CN | ethyl cyanide | 5.196 | 6.240 | -1.044 |
| CH3OCH3 | Dimethyl ether | 4.119 | 5.160 | -1.041 |
| C2H4 | Ethylene | 3.167 | 4.188 | -1.021 |
| C2H4 | Ethylene | 3.167 | 4.188 | -1.021 |
| CH3CH2CH2CH3 | Butane | 7.009 | 8.020 | -1.010 |
| PF5 | Phosphorus pentafluoride | 2.651 | 3.650 | -0.999 |
| CH3CH(CH3)CH3 | Isobutane | 7.018 | 8.009 | -0.992 |
| CH3CH2OH | Ethanol | 4.124 | 5.112 | -0.989 |
| CH3NO2 | Methane, nitro- | 3.828 | 4.800 | -0.972 |
| SO2 | Sulfur dioxide | 2.933 | 3.882 | -0.950 |
| CH3COCH3 | Acetone | 5.320 | 6.270 | -0.949 |
| F2SO | Thionyl Fluoride | 2.979 | 3.927 | -0.948 |
| CH2CCH2 | allene | 4.748 | 5.690 | -0.942 |
| CHONH2 | formamide | 3.140 | 4.080 | -0.939 |
| C3H6 | Cyclopropane | 4.711 | 5.640 | -0.929 |
| CHF3 | Methane, trifluoro- | 1.873 | 2.801 | -0.928 |
| CHONH2 | formamide | 3.152 | 4.080 | -0.928 |
| C2H4O | Ethylene oxide | 3.519 | 4.431 | -0.912 |
| C3H7OH | 1-Propanol | 5.762 | 6.670 | -0.908 |
| CH2F2 | Methane, difluoro- | 1.881 | 2.761 | -0.880 |
| PH3 | Phosphine | 3.403 | 4.237 | -0.834 |
| PH3 | Phosphine | 3.403 | 4.237 | -0.833 |
| SO3 | Sulfur trioxide | 3.466 | 4.297 | -0.831 |
| O2 | Oxygen diatomic | 0.754 | 1.562 | -0.808 |
| O2 | Oxygen diatomic | 0.755 | 1.562 | -0.807 |
| O2 | Oxygen diatomic | 0.755 | 1.562 | -0.807 |
| HCOOH | Formic acid | 2.514 | 3.319 | -0.805 |
| HCOOH | Formic acid | 2.514 | 3.319 | -0.805 |
| NO | Nitric oxide | 0.911 | 1.698 | -0.787 |
| NO | Nitric oxide | 0.911 | 1.698 | -0.787 |
| N2O | Nitrous oxide | 2.214 | 2.998 | -0.784 |
| N2O | Nitrous oxide | 2.215 | 2.998 | -0.783 |
| H2CO | Formaldehyde | 1.989 | 2.770 | -0.781 |
| H2CO | Formaldehyde | 1.989 | 2.770 | -0.781 |
| CH3OH | Methyl alcohol | 2.429 | 3.210 | -0.781 |
| H2CO | Formaldehyde | 1.991 | 2.770 | -0.779 |
| HCOOH | Formic acid | 2.546 | 3.319 | -0.773 |
| CH3CN | Acetonitrile | 3.524 | 4.280 | -0.755 |
| HCN | Hydrogen cyanide | 1.840 | 2.593 | -0.754 |
| HCN | Hydrogen cyanide | 1.840 | 2.593 | -0.753 |
| CH3NH2 | methyl amine | 3.004 | 3.754 | -0.749 |
| CH3NH2 | methyl amine | 3.004 | 3.754 | -0.749 |
| NH3 | Ammonia | 1.379 | 2.103 | -0.723 |
| NH3 | Ammonia | 1.380 | 2.103 | -0.723 |
| C | Carbon atom | 1.052 | 1.760 | -0.708 |
| H2O | Water | 0.852 | 1.501 | -0.649 |
| H2O | Water | 0.852 | 1.501 | -0.649 |
| N | Nitrogen atom | 0.477 | 1.100 | -0.623 |
| CH3F | Methyl fluoride | 1.918 | 2.540 | -0.622 |
| CH3F | Methyl fluoride | 1.919 | 2.540 | -0.620 |
| B2H6 | Diborane | 4.507 | 5.115 | -0.608 |
| B2H6 | Diborane | 4.508 | 5.115 | -0.608 |
| C3H8 | Propane | 5.337 | 5.921 | -0.585 |
| C3H8 | Propane | 5.337 | 5.921 | -0.584 |
| CO | Carbon monoxide | 1.370 | 1.953 | -0.583 |
| F2 | Fluorine diatomic | 0.593 | 1.160 | -0.567 |
| CH3CHO | Acetaldehyde | 3.711 | 4.278 | -0.567 |
| C2H6 | Ethane | 3.660 | 4.226 | -0.566 |
| C2H6 | Ethane | 3.660 | 4.226 | -0.566 |
| CO2 | Carbon dioxide | 1.963 | 2.507 | -0.545 |
| CO2 | Carbon dioxide | 1.963 | 2.507 | -0.545 |
| O | Oxygen atom | 0.288 | 0.802 | -0.514 |
| N | Nitrogen atom | 0.604 | 1.100 | -0.496 |
| CH4 | Methane | 1.982 | 2.448 | -0.466 |
| CH4 | Methane | 1.982 | 2.448 | -0.466 |
| N2 | Nitrogen diatomic | 1.257 | 1.710 | -0.453 |
| N2 | Nitrogen diatomic | 1.257 | 1.710 | -0.453 |
| N2 | Nitrogen diatomic | 1.257 | 1.710 | -0.453 |
| CO | Carbon monoxide | 1.524 | 1.953 | -0.429 |
| GeH4 | Germane | 4.346 | 4.770 | -0.424 |
| GeH4 | Germane | 4.346 | 4.770 | -0.424 |
| F | Fluorine atom | 0.148 | 0.557 | -0.409 |
| HF | Hydrogen fluoride | 0.397 | 0.800 | -0.403 |
| HF | Hydrogen fluoride | 0.397 | 0.800 | -0.403 |
| H2 | Hydrogen diatomic | 0.427 | 0.787 | -0.360 |
| H2+ | Hydrogen cation | 0.323 | 0.469 | -0.147 |
| Be | Beryllium atom | 6.000 | 5.600 | 0.400 |
| C10H8 | Azulene | 17.108 | 15.520 | 1.588 |
| Li | Lithium atom | 26.024 | 24.330 | 1.694 |
| Na | Sodium atom | 407.990 | 24.110 | 383.880 |