|
III.G.11. |
Comparison of polarizabilities for M06-2X/aug-cc-pVTZ
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 8.462 | ||
| NaLi | lithium sodium | 30.322 | 39.999 | -9.678 |
| ClF3 | Chlorine trifluoride | 3.943 | 7.483 | -3.541 |
| SiH3Cl | chlorosilane | 6.209 | 9.113 | -2.905 |
| SiH3Cl | chlorosilane | 6.242 | 9.113 | -2.872 |
| ClF3 | Chlorine trifluoride | 4.621 | 7.483 | -2.863 |
| BeH2 | beryllium dihydride | 2.951 | 4.340 | -1.389 |
| CH2CHCHCH2 | 1,3-Butadiene | 7.645 | 8.881 | -1.236 |
| PF3 | Phosphorus trifluoride | 3.748 | 4.414 | -0.666 |
| CSe2 | Carbon diselenide | 10.653 | 11.269 | -0.616 |
| C2H6O2S | Dimethyl sulfone | 7.789 | 8.401 | -0.612 |
| HCCCl | Chloroacetylene | 5.480 | 6.070 | -0.590 |
| HCCCl | Chloroacetylene | 5.480 | 6.070 | -0.589 |
| BCl3 | Borane, trichloro- | 8.149 | 8.700 | -0.550 |
| CS2 | Carbon disulfide | 8.223 | 8.749 | -0.525 |
| CH3CH2CH2CN | Butanenitrile | 7.884 | 8.400 | -0.516 |
| C5H8O | Cyclopentanone | 8.767 | 9.250 | -0.483 |
| CH3CH(NH2)CH3 | 2-Propanamine | 7.312 | 7.769 | -0.458 |
| SeF6 | Selenium hexafluoride | 4.880 | 5.320 | -0.440 |
| C2H3Br | vinyl bromide | 7.152 | 7.590 | -0.438 |
| CH3CH2Cl | Ethyl chloride | 6.176 | 6.590 | -0.414 |
| BrCN | Cyanogen bromide | 5.410 | 5.824 | -0.414 |
| C5H10O | 3-Pentanone | 9.522 | 9.930 | -0.407 |
| NH2CH2CH2CH3 | 1-Propanamine | 7.298 | 7.700 | -0.401 |
| C10H22 | Decane | 18.702 | 19.100 | -0.397 |
| C2H4S | Thiirane | 6.539 | 6.910 | -0.371 |
| C4H10O | Methyl propyl ether | 8.489 | 8.860 | -0.371 |
| O3 | Ozone | 2.722 | 3.079 | -0.357 |
| PBr3 | Phosphorus tribromide | 14.033 | 14.380 | -0.347 |
| C2H3Cl | Ethene, chloro- | 6.065 | 6.410 | -0.346 |
| PBr3 | Phosphorus tribromide | 14.034 | 14.380 | -0.346 |
| PCl3 | Phosphorus trichloride | 10.295 | 10.634 | -0.339 |
| C3H6 | Cyclopropane | 5.308 | 5.640 | -0.332 |
| CH3CH2COOH | Propanoic Acid | 6.630 | 6.960 | -0.330 |
| C6H5CHO | benzaldehyde | 12.474 | 12.800 | -0.326 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.173 | 6.499 | -0.326 |
| AsCl3 | Arsenous trichloride | 11.047 | 11.370 | -0.323 |
| CH2CHCHO | Acrolein | 6.057 | 6.379 | -0.323 |
| CH3CH2NH2 | Ethylamine | 5.552 | 5.870 | -0.318 |
| C3H6 | Cyclopropane | 5.322 | 5.640 | -0.318 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 6.189 | 6.499 | -0.310 |
| CH2Cl2 | Methylene chloride | 6.353 | 6.659 | -0.306 |
| CH3CH(CH3)CH3 | Isobutane | 7.709 | 8.009 | -0.300 |
| CH3CH2CHO | Propanal | 6.060 | 6.350 | -0.289 |
| CH3SCH3 | Dimethyl sulfide | 7.261 | 7.550 | -0.289 |
| C2H4O | Ethylene oxide | 4.142 | 4.431 | -0.288 |
| CH3SCH3 | Dimethyl sulfide | 7.264 | 7.550 | -0.286 |
| GeF4 | Germanium tetrafluoride | 3.765 | 4.050 | -0.285 |
| C2H4O | Ethylene oxide | 4.154 | 4.431 | -0.277 |
| CH3CH2CH2CH3 | Butane | 7.745 | 8.020 | -0.274 |
| CH3OCH3 | Dimethyl ether | 4.890 | 5.160 | -0.269 |
| CH2Cl2 | Methylene chloride | 6.398 | 6.659 | -0.261 |
| CH3OCH3 | Dimethyl ether | 4.900 | 5.160 | -0.259 |
| C6H12 | hex-1-ene | 11.392 | 11.650 | -0.258 |
| CH3CH2OH | Ethanol | 4.860 | 5.112 | -0.253 |
| CH3CH2OH | Ethanol | 4.865 | 5.112 | -0.247 |
| CHCCH2CH3 | 1-Butyne | 7.164 | 7.410 | -0.246 |
| Si2H6 | disilane | 9.172 | 9.410 | -0.237 |
| CH3COOH | Acetic acid | 4.917 | 5.149 | -0.233 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.826 | 8.049 | -0.223 |
| CH3CCH | propyne | 5.329 | 5.550 | -0.221 |
| C2N2 | Cyanogen | 4.796 | 5.015 | -0.219 |
| H2CO | Formaldehyde | 2.554 | 2.770 | -0.216 |
| H2CO | Formaldehyde | 2.555 | 2.770 | -0.215 |
| CH2CO | Ketene | 4.188 | 4.400 | -0.211 |
| B2H6 | Diborane | 4.905 | 5.115 | -0.210 |
| CH2CO | Ketene | 4.190 | 4.400 | -0.209 |
| CH3CCH | propyne | 5.343 | 5.550 | -0.207 |
| NO2 | Nitrogen dioxide | 2.704 | 2.910 | -0.206 |
| SO2 | Sulfur dioxide | 3.678 | 3.882 | -0.205 |
| CH2F2 | Methane, difluoro- | 2.556 | 2.761 | -0.204 |
| CH2F2 | Methane, difluoro- | 2.557 | 2.761 | -0.204 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.766 | 7.969 | -0.204 |
| H2CO | Formaldehyde | 2.569 | 2.770 | -0.201 |
| B2H6 | Diborane | 4.915 | 5.115 | -0.200 |
| NO2 | Nitrogen dioxide | 2.710 | 2.910 | -0.200 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 7.681 | 7.880 | -0.200 |
| AsH3 | Arsine | 5.269 | 5.468 | -0.199 |
| SO2 | Sulfur dioxide | 3.684 | 3.882 | -0.198 |
| SO2 | Sulfur dioxide | 3.684 | 3.882 | -0.198 |
| CH3Br | methyl bromide | 5.412 | 5.610 | -0.198 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 8.204 | 8.401 | -0.196 |
| C4H10O | Ethoxy ethane | 8.544 | 8.730 | -0.186 |
| N2O | Nitrous oxide | 2.813 | 2.998 | -0.185 |
| NF3 | Nitrogen trifluoride | 2.630 | 2.810 | -0.180 |
| H2Se | Hydrogen selenide | 4.591 | 4.770 | -0.179 |
| GeCl4 | Germanium Tetrachloride | 12.313 | 12.490 | -0.177 |
| N2O | Nitrous oxide | 2.821 | 2.998 | -0.177 |
| N2O | Nitrous oxide | 2.821 | 2.998 | -0.177 |
| SiH4 | Silane | 4.601 | 4.777 | -0.177 |
| HCOOC2H5 | Ethyl formate | 6.706 | 6.880 | -0.175 |
| NF3 | Nitrogen trifluoride | 2.636 | 2.810 | -0.173 |
| SiH4 | Silane | 4.604 | 4.777 | -0.173 |
| SO3 | Sulfur trioxide | 4.125 | 4.297 | -0.173 |
| CH3Br | methyl bromide | 5.440 | 5.610 | -0.170 |
| BF3 | Borane, trifluoro- | 2.254 | 2.420 | -0.166 |
| C4H10O | 1-Butanol | 8.406 | 8.570 | -0.164 |
| C4H10O | 1-Butanol | 8.406 | 8.570 | -0.163 |
| C2H5CN | ethyl cyanide | 6.080 | 6.240 | -0.160 |
| CH2CHCHO | Acrolein | 6.220 | 6.379 | -0.159 |
| CH3COCH3 | Acetone | 6.114 | 6.270 | -0.156 |
| C4H4O | Furan | 7.079 | 7.230 | -0.151 |
| CCl2O | Phosgene | 6.639 | 6.790 | -0.151 |
| CHF3 | Methane, trifluoro- | 2.651 | 2.801 | -0.150 |
| C2H4 | Ethylene | 4.041 | 4.188 | -0.146 |
| CHF3 | Methane, trifluoro- | 2.660 | 2.801 | -0.141 |
| CH2Br2 | dibromomethane | 8.539 | 8.680 | -0.141 |
| C2H4 | Ethylene | 4.048 | 4.188 | -0.140 |
| CH2CHCHO | Acrolein | 6.239 | 6.379 | -0.140 |
| CH3OCHO | methyl formate | 4.912 | 5.050 | -0.138 |
| CH3CH2SH | ethanethiol | 7.242 | 7.380 | -0.138 |
| CH3OH | Methyl alcohol | 3.072 | 3.210 | -0.137 |
| CH3OH | Methyl alcohol | 3.072 | 3.210 | -0.137 |
| H2O | Water | 1.364 | 1.501 | -0.137 |
| H2O | Water | 1.365 | 1.501 | -0.137 |
| H2O | Water | 1.366 | 1.501 | -0.135 |
| N2H4 | Hydrazine | 3.327 | 3.460 | -0.133 |
| CHBr3 | bromoform | 11.708 | 11.840 | -0.132 |
| CHFCl2 | fluorodichloromethane | 6.480 | 6.611 | -0.131 |
| As4 | Arsenic tetramer | 17.170 | 17.293 | -0.123 |
| CF3CHF2 | pentafluoroethane | 4.501 | 4.623 | -0.123 |
| CH3NO2 | Methane, nitro- | 4.678 | 4.800 | -0.121 |
| C4H8O2 | Ethyl acetate | 8.500 | 8.620 | -0.120 |
| CH3CH2SH | ethanethiol | 7.261 | 7.380 | -0.119 |
| HCOOH | Formic acid | 3.205 | 3.319 | -0.114 |
| HCN | Hydrogen cyanide | 2.480 | 2.593 | -0.114 |
| Cl2CS | Thiophosgene | 9.460 | 9.573 | -0.113 |
| SF6 | Sulfur Hexafluoride | 4.377 | 4.490 | -0.113 |
| HCN | Hydrogen cyanide | 2.484 | 2.593 | -0.109 |
| HCN | Hydrogen cyanide | 2.484 | 2.593 | -0.109 |
| HCOOH | Formic acid | 3.214 | 3.319 | -0.106 |
| CHONH2 | formamide | 3.975 | 4.080 | -0.104 |
| CH2CHCH3 | Propene | 5.887 | 5.990 | -0.102 |
| CH2CHCH3 | Propene | 5.887 | 5.990 | -0.102 |
| CHONH2 | formamide | 3.978 | 4.080 | -0.102 |
| CH2CHCH2CH3 | 1-Butene | 7.730 | 7.830 | -0.100 |
| F2SO | Thionyl Fluoride | 3.832 | 3.927 | -0.095 |
| CH2CHCH3 | Propene | 5.896 | 5.990 | -0.094 |
| O2 | Oxygen diatomic | 1.478 | 1.562 | -0.084 |
| CH3F | Methyl fluoride | 2.459 | 2.540 | -0.081 |
| Cl2 | Chlorine diatomic | 4.535 | 4.610 | -0.075 |
| C3H7OH | 1-Propanol | 6.595 | 6.670 | -0.075 |
| C10H8 | naphthalene | 17.326 | 17.400 | -0.074 |
| C2H2 | Acetylene | 3.413 | 3.487 | -0.073 |
| CH3Cl | Methyl chloride | 4.343 | 4.416 | -0.073 |
| CH3Cl | Methyl chloride | 4.345 | 4.416 | -0.071 |
| CF3Cl | Methane, chlorotrifluoro- | 4.579 | 4.650 | -0.071 |
| C3H7OH | 1-Propanol | 6.600 | 6.670 | -0.070 |
| C2H6 | Ethane | 4.157 | 4.226 | -0.069 |
| CH3F | Methyl fluoride | 2.471 | 2.540 | -0.069 |
| CH3CHOHCH3 | Isopropyl alcohol | 6.602 | 6.670 | -0.068 |
| OCS | Carbonyl sulfide | 5.023 | 5.090 | -0.067 |
| CH2Br2 | dibromomethane | 8.613 | 8.680 | -0.067 |
| CH2ClCH2OH | 2-Chloroethanol | 6.814 | 6.880 | -0.067 |
| NH3 | Ammonia | 2.042 | 2.103 | -0.061 |
| C2H2 | Acetylene | 3.426 | 3.487 | -0.061 |
| NH3 | Ammonia | 2.043 | 2.103 | -0.060 |
| NH3 | Ammonia | 2.046 | 2.103 | -0.057 |
| C2H6 | Ethane | 4.172 | 4.226 | -0.054 |
| C2H6 | Ethane | 4.172 | 4.226 | -0.054 |
| CH2FCl | fluorochloromethane | 4.458 | 4.509 | -0.051 |
| HBr | hydrogen bromide | 3.565 | 3.616 | -0.051 |
| CO | Carbon monoxide | 1.906 | 1.953 | -0.047 |
| CO | Carbon monoxide | 1.906 | 1.953 | -0.047 |
| HCOOH | Formic acid | 3.273 | 3.319 | -0.047 |
| CF3Br | Bromotrifluoromethane | 5.608 | 5.650 | -0.043 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 7.988 | 8.030 | -0.042 |
| O2 | Oxygen diatomic | 1.523 | 1.562 | -0.039 |
| C3H6O3 | 1,3,5-Trioxane | 6.983 | 7.020 | -0.036 |
| OCS | Carbonyl sulfide | 5.057 | 5.090 | -0.034 |
| O2 | Oxygen diatomic | 1.530 | 1.562 | -0.032 |
| C2H6 | Ethane | 4.195 | 4.226 | -0.032 |
| CO2 | Carbon dioxide | 2.476 | 2.507 | -0.031 |
| CO2 | Carbon dioxide | 2.481 | 2.507 | -0.026 |
| HF | Hydrogen fluoride | 0.774 | 0.800 | -0.026 |
| HF | Hydrogen fluoride | 0.774 | 0.800 | -0.026 |
| NO | Nitric oxide | 1.673 | 1.698 | -0.025 |
| NO | Nitric oxide | 1.673 | 1.698 | -0.025 |
| C3H4N2 | 1H-Imidazole | 7.068 | 7.090 | -0.022 |
| C4H5N | Pyrrole | 7.926 | 7.940 | -0.014 |
| H2S | Hydrogen sulfide | 3.617 | 3.631 | -0.014 |
| CH3CONH2 | Acetamide | 5.661 | 5.670 | -0.009 |
| CH3NH2 | methyl amine | 3.747 | 3.754 | -0.006 |
| C2H5Br | Ethyl bromide | 7.280 | 7.280 | -0.000 |
| CH3NH2 | methyl amine | 3.756 | 3.754 | 0.002 |
| H2S | Hydrogen sulfide | 3.634 | 3.631 | 0.004 |
| F2 | Fluorine diatomic | 1.166 | 1.160 | 0.005 |
| H2 | Hydrogen diatomic | 0.795 | 0.787 | 0.008 |
| C2H5Br | Ethyl bromide | 7.292 | 7.280 | 0.012 |
| CH4 | Methane | 2.462 | 2.448 | 0.014 |
| CH4 | Methane | 2.462 | 2.448 | 0.014 |
| CH3CN | Acetonitrile | 4.296 | 4.280 | 0.016 |
| N2 | Nitrogen diatomic | 1.733 | 1.710 | 0.023 |
| CH3CN | Acetonitrile | 4.303 | 4.280 | 0.023 |
| H2+ | Hydrogen cation | 0.493 | 0.469 | 0.023 |
| CH3CHCl2 | Ethane, 1,1-dichloro- | 8.189 | 8.161 | 0.029 |
| N2 | Nitrogen diatomic | 1.741 | 1.710 | 0.031 |
| N2 | Nitrogen diatomic | 1.741 | 1.710 | 0.031 |
| C3H8 | Propane | 5.955 | 5.921 | 0.033 |
| HCl | Hydrogen chloride | 2.549 | 2.515 | 0.035 |
| HCl | Hydrogen chloride | 2.554 | 2.515 | 0.039 |
| HCl | Hydrogen chloride | 2.554 | 2.515 | 0.039 |
| C3H8 | Propane | 5.968 | 5.921 | 0.047 |
| C2H5F | fluoroethane | 4.221 | 4.164 | 0.057 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 8.059 | 8.000 | 0.059 |
| PF5 | Phosphorus pentafluoride | 3.733 | 3.650 | 0.083 |
| CH3CHO | Acetaldehyde | 4.372 | 4.278 | 0.094 |
| FCN | Cyanogen fluoride | 2.649 | 2.550 | 0.099 |
| CF2Cl2 | difluorodichloromethane | 6.476 | 6.370 | 0.106 |
| C6H6 | Benzene | 10.067 | 9.959 | 0.108 |
| CH3CHO | Acetaldehyde | 4.391 | 4.278 | 0.113 |
| CH3NHCH3 | Dimethylamine | 5.570 | 5.447 | 0.123 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 18.011 | 17.886 | 0.125 |
| CF2Cl2 | difluorodichloromethane | 6.508 | 6.370 | 0.138 |
| Br2 | Bromine diatomic | 6.615 | 6.431 | 0.184 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 8.033 | 7.830 | 0.203 |
| CHCl3 | Chloroform | 8.356 | 8.129 | 0.227 |
| CH3SH | Methanethiol | 5.417 | 5.186 | 0.231 |
| CH3SH | Methanethiol | 5.431 | 5.186 | 0.245 |
| BBr3 | Boron tribromide | 11.597 | 11.351 | 0.246 |
| CH2CCH2 | allene | 5.942 | 5.690 | 0.252 |
| PH3 | Phosphine | 4.490 | 4.237 | 0.254 |
| PH3 | Phosphine | 4.502 | 4.237 | 0.265 |
| CHCl3 | Chloroform | 8.409 | 8.129 | 0.280 |
| CCl4 | Carbon tetrachloride | 10.293 | 10.002 | 0.291 |
| N(CH3)3 | Trimethylamine | 7.412 | 7.076 | 0.336 |
| C4H2 | Diacetylene | 7.154 | 6.811 | 0.343 |
| C3F6 | hexafluoropropene | 6.189 | 5.838 | 0.351 |
| P | Phosphorus atom | 3.998 | 3.630 | 0.368 |
| CO | Carbon monoxide | 2.356 | 1.953 | 0.403 |
| GeH4 | Germane | 5.224 | 4.770 | 0.454 |
| GeH4 | Germane | 5.251 | 4.770 | 0.481 |
| C6H4Cl2 | 1,3-dichlorobenzene | 14.553 | 13.729 | 0.824 |
| C10H8 | Azulene | 19.113 | 15.520 | 3.593 |
| N2 | Nitrogen diatomic | 8.554 | 1.710 | 6.844 |