|
III.G.11. |
Comparison of polarizabilities for MP2=FULL/aug-cc-pVTZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 8.546 | ||
| N2 | Nitrogen diatomic | -4.404 | 1.710 | -6.114 |
| NaLi | lithium sodium | 34.954 | 39.999 | -5.046 |
| NaLi | lithium sodium | 34.974 | 39.999 | -5.026 |
| NaLi | lithium sodium | 34.977 | 39.999 | -5.022 |
| ClF3 | Chlorine trifluoride | 4.117 | 7.483 | -3.367 |
| SiH3Cl | chlorosilane | 6.137 | 9.113 | -2.976 |
| SiH3Cl | chlorosilane | 6.139 | 9.113 | -2.974 |
| ClF3 | Chlorine trifluoride | 4.699 | 7.483 | -2.784 |
| NO2 | Nitrogen dioxide | 1.324 | 2.910 | -1.586 |
| NO2 | Nitrogen dioxide | 1.324 | 2.910 | -1.586 |
| BeH2 | beryllium dihydride | 2.852 | 4.340 | -1.488 |
| O3 | Ozone | 2.309 | 3.079 | -0.770 |
| HCCCl | Chloroacetylene | 5.402 | 6.070 | -0.667 |
| HCCCl | Chloroacetylene | 5.402 | 6.070 | -0.667 |
| C2H3Br | vinyl bromide | 6.989 | 7.590 | -0.601 |
| PBr3 | Phosphorus tribromide | 13.783 | 14.380 | -0.597 |
| PBr3 | Phosphorus tribromide | 13.783 | 14.380 | -0.597 |
| BCl3 | Borane, trichloro- | 8.119 | 8.700 | -0.581 |
| PF3 | Phosphorus trifluoride | 3.842 | 4.414 | -0.572 |
| CH3CH2CH2CN | Butanenitrile | 7.851 | 8.400 | -0.549 |
| CH3CH2Cl | Ethyl chloride | 6.108 | 6.590 | -0.482 |
| C2H6O2S | Dimethyl sulfone | 7.919 | 8.401 | -0.481 |
| CHBr3 | bromoform | 11.365 | 11.840 | -0.475 |
| Si2H6 | disilane | 8.937 | 9.410 | -0.473 |
| C2H3Cl | Ethene, chloro- | 5.951 | 6.410 | -0.459 |
| AsCl3 | Arsenous trichloride | 10.934 | 11.370 | -0.436 |
| CH3CH(NH2)CH3 | 2-Propanamine | 7.337 | 7.769 | -0.432 |
| PCl3 | Phosphorus trichloride | 10.201 | 10.634 | -0.432 |
| BrCN | Cyanogen bromide | 5.407 | 5.824 | -0.417 |
| C5H8O | Cyclopentanone | 8.839 | 9.250 | -0.411 |
| C5H10O | 3-Pentanone | 9.519 | 9.930 | -0.411 |
| GeCl4 | Germanium Tetrachloride | 12.091 | 12.490 | -0.399 |
| C4H10O | Methyl propyl ether | 8.471 | 8.860 | -0.389 |
| CH2Cl2 | Methylene chloride | 6.278 | 6.659 | -0.381 |
| NH2CH2CH2CH3 | 1-Propanamine | 7.318 | 7.700 | -0.381 |
| CH2Cl2 | Methylene chloride | 6.278 | 6.659 | -0.381 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.127 | 6.499 | -0.373 |
| C2H4S | Thiirane | 6.543 | 6.910 | -0.367 |
| AsH3 | Arsine | 5.106 | 5.468 | -0.362 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.138 | 6.499 | -0.361 |
| CH3SCH3 | Dimethyl sulfide | 7.216 | 7.550 | -0.334 |
| CH3SCH3 | Dimethyl sulfide | 7.216 | 7.550 | -0.334 |
| CHCCH2CH3 | 1-Butyne | 7.081 | 7.410 | -0.328 |
| C3H6 | Cyclopropane | 5.314 | 5.640 | -0.326 |
| C3H6 | Cyclopropane | 5.315 | 5.640 | -0.325 |
| C3H6 | Cyclopropane | 5.316 | 5.640 | -0.324 |
| CH2Br2 | dibromomethane | 8.356 | 8.680 | -0.324 |
| CH2Br2 | dibromomethane | 8.357 | 8.680 | -0.323 |
| CH3CH2CH2CH3 | Butane | 7.707 | 8.020 | -0.312 |
| CH2CHCHO | Acrolein | 6.067 | 6.379 | -0.312 |
| CH3CH(CH3)CH3 | Isobutane | 7.701 | 8.009 | -0.308 |
| CH3CH2NH2 | Ethylamine | 5.569 | 5.870 | -0.301 |
| CH3CCH | propyne | 5.254 | 5.550 | -0.296 |
| CH3CCH | propyne | 5.256 | 5.550 | -0.294 |
| B2H6 | Diborane | 4.824 | 5.115 | -0.291 |
| B2H6 | Diborane | 4.824 | 5.115 | -0.291 |
| CH3Br | methyl bromide | 5.325 | 5.610 | -0.285 |
| CH3Br | methyl bromide | 5.326 | 5.610 | -0.284 |
| SeF6 | Selenium hexafluoride | 5.041 | 5.320 | -0.278 |
| CS2 | Carbon disulfide | 8.478 | 8.749 | -0.271 |
| CS2 | Carbon disulfide | 8.478 | 8.749 | -0.271 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 8.131 | 8.401 | -0.270 |
| CH3OCH3 | Dimethyl ether | 4.900 | 5.160 | -0.260 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.792 | 8.049 | -0.258 |
| CH3OCH3 | Dimethyl ether | 4.902 | 5.160 | -0.257 |
| Cl2CS | Thiophosgene | 9.316 | 9.573 | -0.257 |
| CH3CH2CHO | Propanal | 6.093 | 6.350 | -0.257 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 7.626 | 7.880 | -0.254 |
| H2Se | Hydrogen selenide | 4.518 | 4.770 | -0.252 |
| CH3CH2COOH | Propanoic Acid | 6.712 | 6.960 | -0.249 |
| C2H4O | Ethylene oxide | 4.186 | 4.431 | -0.244 |
| SiH4 | Silane | 4.533 | 4.777 | -0.244 |
| SiH4 | Silane | 4.533 | 4.777 | -0.244 |
| C2H4O | Ethylene oxide | 4.187 | 4.431 | -0.244 |
| CH3CH2OH | Ethanol | 4.874 | 5.112 | -0.239 |
| CH3CH2OH | Ethanol | 4.874 | 5.112 | -0.238 |
| CHFCl2 | fluorodichloromethane | 6.385 | 6.611 | -0.226 |
| C2N2 | Cyanogen | 4.790 | 5.015 | -0.225 |
| O2 | Oxygen diatomic | 1.357 | 1.562 | -0.205 |
| O2 | Oxygen diatomic | 1.357 | 1.562 | -0.205 |
| O2 | Oxygen diatomic | 1.357 | 1.562 | -0.205 |
| C2H5CN | ethyl cyanide | 6.037 | 6.240 | -0.203 |
| CH3CH2SH | ethanethiol | 7.177 | 7.380 | -0.202 |
| C4H10O | Ethoxy ethane | 8.531 | 8.730 | -0.199 |
| C6H5CHO | benzaldehyde | 12.607 | 12.800 | -0.193 |
| CH3CH2SH | ethanethiol | 7.190 | 7.380 | -0.190 |
| C2H4 | Ethylene | 4.000 | 4.188 | -0.188 |
| C2H4 | Ethylene | 4.001 | 4.188 | -0.187 |
| C2H4 | Ethylene | 4.001 | 4.188 | -0.187 |
| CH2CHCH2CH3 | 1-Butene | 7.646 | 7.830 | -0.184 |
| CH2F2 | Methane, difluoro- | 2.579 | 2.761 | -0.182 |
| CH2F2 | Methane, difluoro- | 2.580 | 2.761 | -0.181 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 7.854 | 8.030 | -0.176 |
| H2CO | Formaldehyde | 2.594 | 2.770 | -0.176 |
| H2CO | Formaldehyde | 2.594 | 2.770 | -0.175 |
| O2 | Oxygen diatomic | 1.388 | 1.562 | -0.174 |
| O2 | Oxygen diatomic | 1.388 | 1.562 | -0.174 |
| CH2CHCH3 | Propene | 5.820 | 5.990 | -0.170 |
| CH2CHCH3 | Propene | 5.820 | 5.990 | -0.169 |
| C4H10O | 1-Butanol | 8.402 | 8.570 | -0.168 |
| C4H10O | 1-Butanol | 8.402 | 8.570 | -0.168 |
| CSe2 | Carbon diselenide | 11.109 | 11.269 | -0.160 |
| CCl2O | Phosgene | 6.635 | 6.790 | -0.154 |
| GeF4 | Germanium tetrafluoride | 3.902 | 4.050 | -0.147 |
| GeF4 | Germanium tetrafluoride | 3.902 | 4.050 | -0.147 |
| CH2CHCHO | Acrolein | 6.235 | 6.379 | -0.144 |
| CH2CHCHO | Acrolein | 6.235 | 6.379 | -0.144 |
| CH3COCH3 | Acetone | 6.131 | 6.270 | -0.139 |
| CH3COOH | Acetic acid | 5.015 | 5.149 | -0.135 |
| HBr | hydrogen bromide | 3.482 | 3.616 | -0.134 |
| NO | Nitric oxide | 1.565 | 1.698 | -0.133 |
| NO | Nitric oxide | 1.565 | 1.698 | -0.133 |
| C2H2 | Acetylene | 3.354 | 3.487 | -0.133 |
| C2H2 | Acetylene | 3.354 | 3.487 | -0.133 |
| C4H4O | Furan | 7.098 | 7.230 | -0.132 |
| C2H5Br | Ethyl bromide | 7.150 | 7.280 | -0.130 |
| C2H5Br | Ethyl bromide | 7.151 | 7.280 | -0.129 |
| HCN | Hydrogen cyanide | 2.465 | 2.593 | -0.128 |
| HCN | Hydrogen cyanide | 2.465 | 2.593 | -0.128 |
| HCN | Hydrogen cyanide | 2.465 | 2.593 | -0.128 |
| Cl2 | Chlorine diatomic | 4.485 | 4.610 | -0.125 |
| Cl2 | Chlorine diatomic | 4.485 | 4.610 | -0.125 |
| NF3 | Nitrogen trifluoride | 2.686 | 2.810 | -0.123 |
| NF3 | Nitrogen trifluoride | 2.687 | 2.810 | -0.123 |
| CH3Cl | Methyl chloride | 4.301 | 4.416 | -0.115 |
| CH3Cl | Methyl chloride | 4.302 | 4.416 | -0.114 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.860 | 7.969 | -0.110 |
| CH3OH | Methyl alcohol | 3.102 | 3.210 | -0.108 |
| CH3CHCl2 | Ethane, 1,1-dichloro- | 8.065 | 8.161 | -0.096 |
| CH2ClCH2OH | 2-Chloroethanol | 6.785 | 6.880 | -0.095 |
| CHF3 | Methane, trifluoro- | 2.708 | 2.801 | -0.093 |
| CH2FCl | fluorochloromethane | 4.416 | 4.509 | -0.093 |
| CHF3 | Methane, trifluoro- | 2.708 | 2.801 | -0.092 |
| H2O | Water | 1.417 | 1.501 | -0.085 |
| CH2CO | Ketene | 4.315 | 4.400 | -0.084 |
| H2O | Water | 1.417 | 1.501 | -0.084 |
| H2O | Water | 1.417 | 1.501 | -0.084 |
| CH2CO | Ketene | 4.318 | 4.400 | -0.082 |
| CF3Br | Bromotrifluoromethane | 5.570 | 5.650 | -0.080 |
| C3H7OH | 1-Propanol | 6.591 | 6.670 | -0.079 |
| C2H6 | Ethane | 4.150 | 4.226 | -0.076 |
| N2H4 | Hydrazine | 3.386 | 3.460 | -0.074 |
| CH3F | Methyl fluoride | 2.472 | 2.540 | -0.067 |
| C4H8O2 | Ethyl acetate | 8.553 | 8.620 | -0.067 |
| CH3F | Methyl fluoride | 2.474 | 2.540 | -0.066 |
| HCOOC2H5 | Ethyl formate | 6.814 | 6.880 | -0.066 |
| C2H6 | Ethane | 4.164 | 4.226 | -0.063 |
| C2H6 | Ethane | 4.164 | 4.226 | -0.062 |
| CF3Cl | Methane, chlorotrifluoro- | 4.590 | 4.650 | -0.060 |
| C3H7OH | 1-Propanol | 6.618 | 6.670 | -0.052 |
| CH3OCHO | methyl formate | 5.005 | 5.050 | -0.045 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 7.959 | 8.000 | -0.042 |
| N2O | Nitrous oxide | 2.958 | 2.998 | -0.040 |
| N2O | Nitrous oxide | 2.958 | 2.998 | -0.040 |
| N2O | Nitrous oxide | 2.960 | 2.998 | -0.038 |
| CH3CHOHCH3 | Isopropyl alcohol | 6.632 | 6.670 | -0.037 |
| CF3CHF2 | pentafluoroethane | 4.594 | 4.623 | -0.029 |
| H2S | Hydrogen sulfide | 3.603 | 3.631 | -0.027 |
| H2S | Hydrogen sulfide | 3.603 | 3.631 | -0.027 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 17.863 | 17.886 | -0.023 |
| H2 | Hydrogen diatomic | 0.768 | 0.787 | -0.019 |
| H2 | Hydrogen diatomic | 0.768 | 0.787 | -0.019 |
| CH4 | Methane | 2.433 | 2.448 | -0.015 |
| CH4 | Methane | 2.434 | 2.448 | -0.014 |
| CH4 | Methane | 2.434 | 2.448 | -0.014 |
| NH3 | Ammonia | 2.093 | 2.103 | -0.010 |
| NH3 | Ammonia | 2.093 | 2.103 | -0.010 |
| NH3 | Ammonia | 2.093 | 2.103 | -0.009 |
| CH3CN | Acetonitrile | 4.272 | 4.280 | -0.007 |
| CH3NO2 | Methane, nitro- | 4.792 | 4.800 | -0.007 |
| CH3CN | Acetonitrile | 4.273 | 4.280 | -0.007 |
| SF6 | Sulfur Hexafluoride | 4.484 | 4.490 | -0.006 |
| F2 | Fluorine diatomic | 1.157 | 1.160 | -0.003 |
| F2 | Fluorine diatomic | 1.157 | 1.160 | -0.003 |
| HCOOH | Formic acid | 3.317 | 3.319 | -0.002 |
| HCOOH | Formic acid | 3.317 | 3.319 | -0.002 |
| HF | Hydrogen fluoride | 0.803 | 0.800 | 0.003 |
| HF | Hydrogen fluoride | 0.803 | 0.800 | 0.003 |
| HF | Hydrogen fluoride | 0.803 | 0.800 | 0.003 |
| CO | Carbon monoxide | 1.959 | 1.953 | 0.006 |
| CO | Carbon monoxide | 1.959 | 1.953 | 0.006 |
| C3H8 | Propane | 5.927 | 5.921 | 0.006 |
| C3H8 | Propane | 5.928 | 5.921 | 0.006 |
| As4 | Arsenic tetramer | 17.303 | 17.293 | 0.009 |
| HCl | Hydrogen chloride | 2.526 | 2.515 | 0.012 |
| HCl | Hydrogen chloride | 2.526 | 2.515 | 0.012 |
| N2 | Nitrogen diatomic | 1.722 | 1.710 | 0.012 |
| N2 | Nitrogen diatomic | 1.722 | 1.710 | 0.012 |
| N2 | Nitrogen diatomic | 1.722 | 1.710 | 0.012 |
| HCl | Hydrogen chloride | 2.527 | 2.515 | 0.012 |
| CH3NH2 | methyl amine | 3.775 | 3.754 | 0.021 |
| CH3NH2 | methyl amine | 3.775 | 3.754 | 0.021 |
| C3H6O3 | 1,3,5-Trioxane | 7.055 | 7.020 | 0.035 |
| SO2 | Sulfur dioxide | 3.923 | 3.882 | 0.041 |
| SO2 | Sulfur dioxide | 3.923 | 3.882 | 0.041 |
| C2H5F | fluoroethane | 4.214 | 4.164 | 0.050 |
| CHONH2 | formamide | 4.131 | 4.080 | 0.052 |
| CHONH2 | formamide | 4.131 | 4.080 | 0.052 |
| BBr3 | Boron tribromide | 11.408 | 11.351 | 0.057 |
| HCOOH | Formic acid | 3.379 | 3.319 | 0.060 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 7.893 | 7.830 | 0.063 |
| C4H5N | Pyrrole | 8.015 | 7.940 | 0.076 |
| CF2Cl2 | difluorodichloromethane | 6.449 | 6.370 | 0.079 |
| CF2Cl2 | difluorodichloromethane | 6.449 | 6.370 | 0.079 |
| F2SO | Thionyl Fluoride | 4.014 | 3.927 | 0.087 |
| Br2 | Bromine diatomic | 6.519 | 6.431 | 0.088 |
| C3H4N2 | 1H-Imidazole | 7.182 | 7.090 | 0.092 |
| GeH4 | Germane | 4.881 | 4.770 | 0.111 |
| GeH4 | Germane | 4.881 | 4.770 | 0.111 |
| OCS | Carbonyl sulfide | 5.204 | 5.090 | 0.114 |
| OCS | Carbonyl sulfide | 5.206 | 5.090 | 0.116 |
| CHCl3 | Chloroform | 8.247 | 8.129 | 0.118 |
| CHCl3 | Chloroform | 8.247 | 8.129 | 0.118 |
| SO3 | Sulfur trioxide | 4.420 | 4.297 | 0.123 |
| CH3NHCH3 | Dimethylamine | 5.574 | 5.447 | 0.126 |
| CO2 | Carbon dioxide | 2.638 | 2.507 | 0.131 |
| CO2 | Carbon dioxide | 2.638 | 2.507 | 0.131 |
| CO2 | Carbon dioxide | 2.638 | 2.507 | 0.131 |
| FCN | Cyanogen fluoride | 2.682 | 2.550 | 0.132 |
| C10H8 | naphthalene | 17.533 | 17.400 | 0.133 |
| CH3CHO | Acetaldehyde | 4.415 | 4.278 | 0.137 |
| CH3CHO | Acetaldehyde | 4.416 | 4.278 | 0.138 |
| CO | Carbon monoxide | 2.098 | 1.953 | 0.145 |
| CO | Carbon monoxide | 2.098 | 1.953 | 0.145 |
| CH3CONH2 | Acetamide | 5.817 | 5.670 | 0.147 |
| CCl4 | Carbon tetrachloride | 10.170 | 10.002 | 0.167 |
| CCl4 | Carbon tetrachloride | 10.170 | 10.002 | 0.167 |
| C6H6 | Benzene | 10.134 | 9.959 | 0.175 |
| CH3SH | Methanethiol | 5.380 | 5.186 | 0.194 |
| CH3SH | Methanethiol | 5.381 | 5.186 | 0.194 |
| PF5 | Phosphorus pentafluoride | 3.845 | 3.650 | 0.196 |
| CH2CCH2 | allene | 5.886 | 5.690 | 0.196 |
| PH3 | Phosphine | 4.459 | 4.237 | 0.222 |
| PH3 | Phosphine | 4.459 | 4.237 | 0.223 |
| C4H2 | Diacetylene | 7.068 | 6.811 | 0.258 |
| N(CH3)3 | Trimethylamine | 7.454 | 7.076 | 0.378 |
| C3F6 | hexafluoropropene | 6.277 | 5.838 | 0.439 |
| Li | Lithium atom | 24.977 | 24.330 | 0.647 |
| H2+ | Hydrogen cation | 1.122 | 0.469 | 0.653 |
| Be | Beryllium atom | 6.269 | 5.600 | 0.669 |
| C6H4Cl2 | 1,3-dichlorobenzene | 14.496 | 13.729 | 0.767 |
| MgO | magnesium oxide | 4.435 | 1.750 | 2.685 |
| C10H8 | Azulene | 19.397 | 15.520 | 3.877 |