|
III.G.11. |
Comparison of polarizabilities for MP2=FULL/3-21G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 6.417 | ||
| C60 | Buckminsterfullerene | 65.178 | 79.000 | -13.822 |
| O2 | Oxygen diatomic | -7.279 | 1.562 | -8.841 |
| C16H10 | Pyrene | 22.660 | 29.720 | -7.060 |
| ClF3 | Chlorine trifluoride | 2.555 | 7.483 | -4.929 |
| SiH3Cl | chlorosilane | 4.297 | 9.113 | -4.816 |
| ClF3 | Chlorine trifluoride | 2.861 | 7.483 | -4.622 |
| NO2 | Nitrogen dioxide | -1.627 | 2.910 | -4.537 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 13.604 | 17.886 | -4.282 |
| BBr3 | Boron tribromide | 7.097 | 11.351 | -4.254 |
| C10H8 | naphthalene | 13.215 | 17.400 | -4.185 |
| NO2 | Nitrogen dioxide | -1.261 | 2.910 | -4.172 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 11.506 | 15.610 | -4.103 |
| PBr3 | Phosphorus tribromide | 10.300 | 14.380 | -4.079 |
| C10H22 | Decane | 15.059 | 19.100 | -4.040 |
| C9H20 | Nonane | 13.539 | 17.370 | -3.831 |
| CCl3CHO | trichloroacetaldehyde | 6.934 | 10.500 | -3.566 |
| C6H5CHO | benzaldehyde | 9.237 | 12.800 | -3.564 |
| GeCl4 | Germanium Tetrachloride | 8.947 | 12.490 | -3.543 |
| CH3CHBrCH3 | i-propyl bromide | 6.077 | 9.600 | -3.523 |
| Xe | Xenon atom | 0.488 | 4.005 | -3.518 |
| CSe2 | Carbon diselenide | 7.818 | 11.269 | -3.452 |
| C6H15N | triethylamine | 9.954 | 13.380 | -3.425 |
| C6H4Cl2 | 1,3-dichlorobenzene | 10.309 | 13.729 | -3.420 |
| BCl3 | Borane, trichloro- | 5.344 | 8.700 | -3.356 |
| CCl4 | Carbon tetrachloride | 6.762 | 10.002 | -3.240 |
| Cl2CS | Thiophosgene | 6.336 | 9.573 | -3.237 |
| HCCCl | Chloroacetylene | 2.981 | 6.070 | -3.089 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.334 | 8.401 | -3.067 |
| C6H12 | hex-1-ene | 8.649 | 11.650 | -3.001 |
| CH3CH2CH2Br | n-propyl bromide | 6.101 | 9.070 | -2.969 |
| NaLi | lithium sodium | 37.120 | 39.999 | -2.880 |
| C6H5F | Fluorobenzene | 7.321 | 10.200 | -2.879 |
| C10H16 | adamantane | 13.071 | 15.930 | -2.859 |
| CHCl3 | Chloroform | 5.298 | 8.129 | -2.831 |
| C2H5Br | Ethyl bromide | 4.557 | 7.280 | -2.724 |
| CH2Cl2 | Methylene chloride | 3.943 | 6.659 | -2.716 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.353 | 8.000 | -2.648 |
| AsCl3 | Arsenous trichloride | 8.730 | 11.370 | -2.640 |
| C6H6 | Benzene | 7.329 | 9.959 | -2.631 |
| C3F8 | perfluoropropane | 3.931 | 6.525 | -2.593 |
| C3H7OC3H7 | di-n-propyl ether | 9.636 | 12.219 | -2.584 |
| C4H5N | Pyrrole | 5.356 | 7.940 | -2.583 |
| C4H2 | Diacetylene | 4.237 | 6.811 | -2.574 |
| C5H10O | 3-Pentanone | 7.369 | 9.930 | -2.561 |
| C4H2 | Diacetylene | 4.264 | 6.811 | -2.547 |
| C4H2 | Diacetylene | 4.264 | 6.811 | -2.547 |
| N2 | Nitrogen diatomic | -0.815 | 1.710 | -2.525 |
| CS2 | Carbon disulfide | 6.261 | 8.749 | -2.488 |
| CH3CH2CH2CN | Butanenitrile | 5.934 | 8.400 | -2.466 |
| CHCCH2CH3 | 1-Butyne | 4.950 | 7.410 | -2.460 |
| H2Se | Hydrogen selenide | 2.322 | 4.770 | -2.448 |
| H2Se | Hydrogen selenide | 2.322 | 4.770 | -2.448 |
| C4H4O | Furan | 4.834 | 7.230 | -2.395 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.199 | 6.499 | -2.301 |
| C5H8O | Cyclopentanone | 6.961 | 9.250 | -2.289 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.212 | 6.499 | -2.288 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.414 | 7.700 | -2.285 |
| CF2Cl2 | difluorodichloromethane | 4.088 | 6.370 | -2.283 |
| C4H10O | Methyl propyl ether | 6.590 | 8.860 | -2.270 |
| C3H4N2 | 1H-Imidazole | 4.820 | 7.090 | -2.269 |
| CH3SCH3 | Dimethyl sulfide | 5.288 | 7.550 | -2.262 |
| BeH2 | beryllium dihydride | 2.083 | 4.340 | -2.257 |
| CH2CHCHO | Acrolein | 4.139 | 6.379 | -2.240 |
| SeF6 | Selenium hexafluoride | 3.084 | 5.320 | -2.235 |
| CH3CH2SH | ethanethiol | 5.148 | 7.380 | -2.232 |
| CH3CH2SH | ethanethiol | 5.149 | 7.380 | -2.231 |
| CH2ClCH2OH | 2-Chloroethanol | 4.686 | 6.880 | -2.194 |
| CH2CHCH2CH3 | 1-Butene | 5.644 | 7.830 | -2.186 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 5.889 | 8.049 | -2.160 |
| Cl2 | Chlorine diatomic | 2.453 | 4.610 | -2.157 |
| CH2CHCHO | Acrolein | 4.227 | 6.379 | -2.153 |
| Si2H6 | disilane | 7.257 | 9.410 | -2.152 |
| C2H4S | Thiirane | 4.768 | 6.910 | -2.142 |
| CH3CCH | propyne | 3.425 | 5.550 | -2.125 |
| C3H7NO | dimethylformamide | 5.708 | 7.809 | -2.102 |
| C4H10O | 1-Butanol | 6.477 | 8.570 | -2.093 |
| C4H10O | Ethoxy ethane | 6.651 | 8.730 | -2.079 |
| CH3CH2COOH | Propanoic Acid | 4.905 | 6.960 | -2.055 |
| C4H8O2 | Ethyl acetate | 6.570 | 8.620 | -2.050 |
| AsH3 | Arsine | 3.431 | 5.468 | -2.037 |
| CH3CH(CH3)CH3 | Isobutane | 5.996 | 8.009 | -2.014 |
| C2F6 | hexafluoroethane | 2.681 | 4.668 | -1.987 |
| CF3Cl | Methane, chlorotrifluoro- | 2.666 | 4.650 | -1.984 |
| CH3CH2CH2CH3 | Butane | 6.045 | 8.020 | -1.975 |
| C6F6 | hexafluorobenzene | 7.619 | 9.580 | -1.961 |
| C3H7ONO | Propyl nitrite | 6.558 | 8.500 | -1.942 |
| GeF4 | Germanium tetrafluoride | 2.126 | 4.050 | -1.924 |
| GeF4 | Germanium tetrafluoride | 2.126 | 4.050 | -1.924 |
| C2N2 | Cyanogen | 3.111 | 5.015 | -1.903 |
| C3F6 | hexafluoropropene | 3.943 | 5.838 | -1.895 |
| CF3CHF2 | pentafluoroethane | 2.755 | 4.623 | -1.868 |
| C2H6O2S | Dimethyl sulfone | 6.551 | 8.401 | -1.849 |
| CH2CHCH3 | Propene | 4.141 | 5.990 | -1.848 |
| CH3CH2CHO | Propanal | 4.506 | 6.350 | -1.843 |
| C2H5CN | ethyl cyanide | 4.443 | 6.240 | -1.797 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.179 | 7.969 | -1.791 |
| P | Phosphorus atom | 1.846 | 3.630 | -1.784 |
| HCOOC2H5 | Ethyl formate | 5.101 | 6.880 | -1.779 |
| C3H6O3 | 1,3,5-Trioxane | 5.266 | 7.020 | -1.753 |
| Cl | Chlorine atom | 0.435 | 2.180 | -1.745 |
| Cl | Chlorine atom | 0.435 | 2.180 | -1.745 |
| CH3COCH3 | Acetone | 4.530 | 6.270 | -1.740 |
| CH2CCH2 | allene | 3.957 | 5.690 | -1.733 |
| C2H2 | Acetylene | 1.781 | 3.487 | -1.706 |
| H2S | Hydrogen sulfide | 1.928 | 3.631 | -1.702 |
| H2S | Hydrogen sulfide | 1.929 | 3.631 | -1.701 |
| CH3Cl | Methyl chloride | 2.725 | 4.416 | -1.691 |
| CH3Cl | Methyl chloride | 2.725 | 4.416 | -1.690 |
| C3H7OH | 1-Propanol | 4.988 | 6.670 | -1.681 |
| CH2CO | Ketene | 2.736 | 4.400 | -1.663 |
| OCS | Carbonyl sulfide | 3.469 | 5.090 | -1.621 |
| O3 | Ozone | 1.469 | 3.079 | -1.611 |
| C2H4 | Ethylene | 2.590 | 4.188 | -1.597 |
| C2H4 | Ethylene | 2.590 | 4.188 | -1.597 |
| C3H6 | Cyclopropane | 4.045 | 5.640 | -1.595 |
| HCl | Hydrogen chloride | 0.938 | 2.515 | -1.577 |
| HCl | Hydrogen chloride | 0.938 | 2.515 | -1.576 |
| SiH4 | Silane | 3.208 | 4.777 | -1.570 |
| SiH4 | Silane | 3.208 | 4.777 | -1.570 |
| N2H4 | Hydrazine | 1.896 | 3.460 | -1.564 |
| CH3OCH3 | Dimethyl ether | 3.600 | 5.160 | -1.559 |
| CH3SH | Methanethiol | 3.632 | 5.186 | -1.554 |
| CH3SH | Methanethiol | 3.635 | 5.186 | -1.552 |
| CH3CH2OH | Ethanol | 3.567 | 5.112 | -1.545 |
| CHONH2 | formamide | 2.539 | 4.080 | -1.541 |
| CHONH2 | formamide | 2.539 | 4.080 | -1.541 |
| Ar | Argon atom | 0.207 | 1.664 | -1.457 |
| SO2 | Sulfur dioxide | 2.437 | 3.882 | -1.446 |
| CH3NO2 | Methane, nitro- | 3.360 | 4.800 | -1.440 |
| CH3NO2 | Methane, nitro- | 3.360 | 4.800 | -1.440 |
| SF6 | Sulfur Hexafluoride | 3.106 | 4.490 | -1.384 |
| SF6 | Sulfur Hexafluoride | 3.106 | 4.490 | -1.384 |
| O2 | Oxygen diatomic | 0.182 | 1.562 | -1.380 |
| As4 | Arsenic tetramer | 15.928 | 17.293 | -1.365 |
| O2 | Oxygen diatomic | 0.201 | 1.562 | -1.361 |
| PF5 | Phosphorus pentafluoride | 2.305 | 3.650 | -1.344 |
| C3H8 | Propane | 4.585 | 5.921 | -1.336 |
| C3H8 | Propane | 4.585 | 5.921 | -1.336 |
| GeH4 | Germane | 3.440 | 4.770 | -1.330 |
| GeH4 | Germane | 3.440 | 4.770 | -1.330 |
| C2H4O | Ethylene oxide | 3.114 | 4.431 | -1.316 |
| CH3CN | Acetonitrile | 2.966 | 4.280 | -1.314 |
| CHF3 | Methane, trifluoro- | 1.494 | 2.801 | -1.306 |
| PH3 | Phosphine | 2.949 | 4.237 | -1.288 |
| PH3 | Phosphine | 2.949 | 4.237 | -1.287 |
| CH3NH2 | methyl amine | 2.503 | 3.754 | -1.250 |
| CH3NH2 | methyl amine | 2.503 | 3.754 | -1.250 |
| HCOOH | Formic acid | 2.071 | 3.319 | -1.248 |
| HCOOH | Formic acid | 2.071 | 3.319 | -1.248 |
| NF3 | Nitrogen trifluoride | 1.597 | 2.810 | -1.213 |
| HCOOH | Formic acid | 2.111 | 3.319 | -1.208 |
| NO | Nitric oxide | 0.500 | 1.698 | -1.198 |
| NO | Nitric oxide | 0.500 | 1.698 | -1.198 |
| CH2F2 | Methane, difluoro- | 1.582 | 2.761 | -1.179 |
| B2H6 | Diborane | 3.944 | 5.115 | -1.172 |
| B2H6 | Diborane | 3.944 | 5.115 | -1.171 |
| CH3CHO | Acetaldehyde | 3.118 | 4.278 | -1.160 |
| CH3CHO | Acetaldehyde | 3.118 | 4.278 | -1.160 |
| NH3 | Ammonia | 0.951 | 2.103 | -1.151 |
| NH3 | Ammonia | 0.952 | 2.103 | -1.151 |
| HCN | Hydrogen cyanide | 1.458 | 2.593 | -1.135 |
| H2CO | Formaldehyde | 1.635 | 2.770 | -1.134 |
| HCN | Hydrogen cyanide | 1.459 | 2.593 | -1.134 |
| H2CO | Formaldehyde | 1.636 | 2.770 | -1.134 |
| H2CO | Formaldehyde | 1.636 | 2.770 | -1.134 |
| CH3OH | Methyl alcohol | 2.091 | 3.210 | -1.119 |
| N2O | Nitrous oxide | 1.890 | 2.998 | -1.107 |
| N2O | Nitrous oxide | 1.891 | 2.998 | -1.107 |
| C2H6 | Ethane | 3.148 | 4.226 | -1.079 |
| C2H6 | Ethane | 3.148 | 4.226 | -1.079 |
| F2SO | Thionyl Fluoride | 2.863 | 3.927 | -1.064 |
| H2O | Water | 0.595 | 1.501 | -0.906 |
| H2O | Water | 0.596 | 1.501 | -0.905 |
| CH3F | Methyl fluoride | 1.655 | 2.540 | -0.885 |
| CH3F | Methyl fluoride | 1.656 | 2.540 | -0.883 |
| CO2 | Carbon dioxide | 1.671 | 2.507 | -0.836 |
| CO2 | Carbon dioxide | 1.671 | 2.507 | -0.836 |
| C | Carbon atom | 0.998 | 1.760 | -0.762 |
| C | Carbon atom | 0.998 | 1.760 | -0.762 |
| N | Nitrogen atom | 0.339 | 1.100 | -0.761 |
| CH4 | Methane | 1.689 | 2.448 | -0.759 |
| CH4 | Methane | 1.689 | 2.448 | -0.759 |
| F2 | Fluorine diatomic | 0.438 | 1.160 | -0.722 |
| N2 | Nitrogen diatomic | 1.013 | 1.710 | -0.697 |
| N2 | Nitrogen diatomic | 1.013 | 1.710 | -0.697 |
| N2 | Nitrogen diatomic | 1.013 | 1.710 | -0.697 |
| CO | Carbon monoxide | 1.286 | 1.953 | -0.667 |
| CO | Carbon monoxide | 1.330 | 1.953 | -0.623 |
| O | Oxygen atom | 0.192 | 0.802 | -0.610 |
| N | Nitrogen atom | 0.540 | 1.100 | -0.560 |
| HF | Hydrogen fluoride | 0.247 | 0.800 | -0.553 |
| HF | Hydrogen fluoride | 0.247 | 0.800 | -0.553 |
| F | Fluorine atom | 0.067 | 0.557 | -0.490 |
| F | Fluorine atom | 0.067 | 0.557 | -0.490 |
| C10H8 | Azulene | 15.037 | 15.520 | -0.483 |
| SO3 | Sulfur trioxide | 3.883 | 4.297 | -0.414 |
| Ne | Neon atom | 0.017 | 0.381 | -0.364 |
| Ne | Neon atom | 0.017 | 0.381 | -0.364 |
| Be | Beryllium atom | 5.326 | 5.600 | -0.274 |
| Be | Beryllium atom | 5.326 | 5.600 | -0.274 |
| CaO | Calcium monoxide | 4.548 | 2.841 | 1.708 |
| Li | Lithium atom | 26.791 | 24.330 | 2.461 |
| Li | Lithium atom | 26.791 | 24.330 | 2.461 |
| Na | Sodium atom | 28.925 | 24.110 | 4.815 |