|
III.G.11. |
Comparison of polarizabilities for mPW1PW91/6-31G*
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.004 | ||
| C60 | Buckminsterfullerene | 68.966 | 79.000 | -10.034 |
| NaLi | lithium sodium | 33.513 | 39.999 | -6.487 |
| NaLi | lithium sodium | 33.513 | 39.999 | -6.487 |
| C16H10 | Pyrene | 24.987 | 29.720 | -4.733 |
| SiH3Cl | chlorosilane | 4.436 | 9.113 | -4.677 |
| ClF3 | Chlorine trifluoride | 2.982 | 7.483 | -4.501 |
| C14H10 | Anthracene | 22.629 | 26.700 | -4.071 |
| ClF3 | Chlorine trifluoride | 3.516 | 7.483 | -3.968 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.009 | 17.886 | -3.876 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.155 | 10.000 | -3.845 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.220 | 10.000 | -3.780 |
| Li | Lithium atom | 20.560 | 24.330 | -3.770 |
| Li | Lithium atom | 20.560 | 24.330 | -3.770 |
| TiCl4 | Titanium tetrachloride | 11.299 | 15.001 | -3.702 |
| C24H12 | Coronene | 38.893 | 42.499 | -3.606 |
| PBr3 | Phosphorus tribromide | 10.971 | 14.380 | -3.409 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.408 | 15.610 | -3.202 |
| CHBr3 | bromoform | 8.840 | 11.840 | -3.000 |
| GeCl4 | Germanium Tetrachloride | 9.492 | 12.490 | -2.998 |
| C10H22 | Decane | 16.143 | 19.100 | -2.956 |
| CSe2 | Carbon diselenide | 8.324 | 11.269 | -2.945 |
| C10H8 | naphthalene | 14.507 | 17.400 | -2.893 |
| C10H8 | naphthalene | 14.507 | 17.400 | -2.893 |
| AsCl3 | Arsenous trichloride | 8.480 | 11.370 | -2.890 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | 7.383 | 10.260 | -2.877 |
| C9H20 | Nonane | 14.516 | 17.370 | -2.854 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.045 | 8.881 | -2.836 |
| BCl3 | Borane, trichloro- | 5.918 | 8.700 | -2.782 |
| CCl3CHO | trichloroacetaldehyde | 7.762 | 10.500 | -2.738 |
| CCl4 | Carbon tetrachloride | 7.324 | 10.002 | -2.678 |
| C6H15N | triethylamine | 10.733 | 13.380 | -2.647 |
| Cl2CS | Thiophosgene | 6.961 | 9.573 | -2.612 |
| C6H5OCH3 | Anisole | 10.503 | 13.100 | -2.597 |
| CS2 | Carbon disulfide | 6.219 | 8.749 | -2.530 |
| C6H5CHCH2 | Styrene | 11.910 | 14.409 | -2.500 |
| C6H5CHO | benzaldehyde | 10.317 | 12.800 | -2.483 |
| As4 | Arsenic tetramer | 14.833 | 17.293 | -2.461 |
| CH3CHBrCH3 | i-propyl bromide | 7.222 | 9.600 | -2.378 |
| HCCCl | Chloroacetylene | 3.700 | 6.070 | -2.370 |
| CH2Br2 | dibromomethane | 6.313 | 8.680 | -2.367 |
| CH2Br2 | dibromomethane | 6.313 | 8.680 | -2.367 |
| BBr3 | Boron tribromide | 8.984 | 11.351 | -2.367 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.048 | 8.401 | -2.352 |
| CH2Cl2 | Methylene chloride | 4.307 | 6.659 | -2.352 |
| C8H18 | Octane | 12.896 | 15.239 | -2.344 |
| CHCl3 | Chloroform | 5.790 | 8.129 | -2.340 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.437 | 13.729 | -2.293 |
| C2H3Br | vinyl bromide | 5.324 | 7.590 | -2.266 |
| C6H5OH | phenol | 8.716 | 10.909 | -2.193 |
| C6H5Cl | chlorobenzene | 9.677 | 11.861 | -2.183 |
| C6H5NH2 | aniline | 9.398 | 11.581 | -2.183 |
| C6H12 | hex-1-ene | 9.487 | 11.650 | -2.163 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.843 | 8.000 | -2.158 |
| CHFCl2 | fluorodichloromethane | 4.481 | 6.611 | -2.130 |
| Si2H6 | disilane | 7.304 | 9.410 | -2.106 |
| C6H5F | Fluorobenzene | 8.099 | 10.200 | -2.101 |
| C6H12 | Cyclohexane | 8.900 | 11.000 | -2.099 |
| C7H16 | heptane | 11.276 | 13.371 | -2.095 |
| C10H16 | adamantane | 13.877 | 15.930 | -2.052 |
| BeH2 | beryllium dihydride | 2.295 | 4.340 | -2.046 |
| C2H6O2S | Dimethyl sulfone | 6.365 | 8.401 | -2.036 |
| C6H5CH3 | toluene | 9.825 | 11.861 | -2.036 |
| C3H7OC3H7 | di-n-propyl ether | 10.190 | 12.219 | -2.029 |
| C12H10 | biphenyl | 17.616 | 19.640 | -2.025 |
| C6H4O2 | parabenzoquinone | 9.246 | 11.229 | -1.984 |
| CH3SCH3 | Dimethyl sulfide | 5.577 | 7.550 | -1.973 |
| C6H10O | cyclohexanone | 9.089 | 11.061 | -1.971 |
| C4H5N | Pyrrole | 5.988 | 7.940 | -1.952 |
| C6H6 | Benzene | 8.014 | 9.959 | -1.945 |
| Cl2 | Chlorine diatomic | 2.672 | 4.610 | -1.938 |
| C3H7OC3H7 | di-n-propyl ether | 10.286 | 12.219 | -1.933 |
| C5H10O | 3-Pentanone | 8.035 | 9.930 | -1.895 |
| CH3CH2SH | ethanethiol | 5.497 | 7.380 | -1.882 |
| C2H4S | Thiirane | 5.030 | 6.910 | -1.880 |
| CH2CHCH2CH2CH3 | 1-pentene | 7.774 | 9.650 | -1.876 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.631 | 6.499 | -1.869 |
| C2H8N2 | Ethylenediamine | 5.338 | 7.200 | -1.862 |
| C3H8O2 | Methane, dimethoxy- | 5.853 | 7.700 | -1.847 |
| CH3CH2SH | ethanethiol | 5.534 | 7.380 | -1.845 |
| N2O4 | Dinitrogen tetroxide | 4.656 | 6.495 | -1.839 |
| CH3CH2CH2Br | n-propyl bromide | 7.232 | 9.070 | -1.838 |
| C5H11N | Piperidine | 8.482 | 10.320 | -1.837 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.662 | 6.499 | -1.837 |
| CH3CH2CH2CN | Butanenitrile | 6.572 | 8.400 | -1.828 |
| CHCCH2CH3 | 1-Butyne | 5.587 | 7.410 | -1.823 |
| CF2Cl2 | difluorodichloromethane | 4.565 | 6.370 | -1.806 |
| CH2ClCH2OH | 2-Chloroethanol | 5.077 | 6.880 | -1.803 |
| C4H10O | Methyl propyl ether | 7.062 | 8.860 | -1.798 |
| P | Phosphorus atom | 1.840 | 3.630 | -1.790 |
| C5H11N | Piperidine | 8.531 | 10.320 | -1.789 |
| C4H4O | Furan | 5.441 | 7.230 | -1.788 |
| CH2CHCH2CH2CH3 | 1-pentene | 7.869 | 9.650 | -1.781 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.920 | 7.700 | -1.779 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.202 | 7.969 | -1.768 |
| C5H8O | Cyclopentanone | 7.491 | 9.250 | -1.759 |
| C5H10 | Cyclopentane | 7.415 | 9.170 | -1.754 |
| Br2 | Bromine diatomic | 4.691 | 6.431 | -1.740 |
| Br2 | Bromine diatomic | 4.691 | 6.431 | -1.740 |
| BrCN | Cyanogen bromide | 4.106 | 5.824 | -1.718 |
| BrCN | Cyanogen bromide | 4.106 | 5.824 | -1.718 |
| CH3Br | methyl bromide | 3.912 | 5.610 | -1.698 |
| CH3Br | methyl bromide | 3.912 | 5.610 | -1.698 |
| C2H5Br | Ethyl bromide | 5.593 | 7.280 | -1.688 |
| C2H5Br | Ethyl bromide | 5.593 | 7.280 | -1.688 |
| CH3COCH2CH3 | 2-Butanone | 6.503 | 8.190 | -1.687 |
| H2Se | Hydrogen selenide | 3.086 | 4.770 | -1.684 |
| H2Se | Hydrogen selenide | 3.086 | 4.770 | -1.684 |
| C3H8O2 | Methane, dimethoxy- | 6.035 | 7.700 | -1.664 |
| C3H4N2 | 1H-Imidazole | 5.433 | 7.090 | -1.657 |
| C4H6O2 | 2,3-Butanedione | 6.569 | 8.201 | -1.632 |
| C3H7NO | dimethylformamide | 6.198 | 7.809 | -1.612 |
| C3H7NO | dimethylformamide | 6.198 | 7.809 | -1.612 |
| C4H10O | Ethoxy ethane | 7.122 | 8.730 | -1.607 |
| CH2CHCHO | Acrolein | 4.784 | 6.379 | -1.595 |
| CH3CCH | propyne | 3.957 | 5.550 | -1.593 |
| C4H10O | 1-Butanol | 6.980 | 8.570 | -1.590 |
| CH2CHCH2CH3 | 1-Butene | 6.251 | 7.830 | -1.579 |
| CH2CHCH2CH3 | 1-Butene | 6.251 | 7.830 | -1.579 |
| CH3CH2COOH | Propanoic Acid | 5.389 | 6.960 | -1.571 |
| CH3CH2CH2CH3 | Butane | 6.452 | 8.020 | -1.568 |
| C4H2 | Diacetylene | 5.257 | 6.811 | -1.553 |
| C4H2 | Diacetylene | 5.257 | 6.811 | -1.553 |
| C4H8O2 | Ethyl acetate | 7.070 | 8.620 | -1.550 |
| CH3CH(CH3)CH3 | Isobutane | 6.466 | 8.009 | -1.544 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.521 | 8.049 | -1.528 |
| CH3CH2CH2CH3 | Butane | 6.500 | 8.020 | -1.520 |
| C3H7ONO | Propyl nitrite | 6.987 | 8.500 | -1.512 |
| AsH3 | Arsine | 3.979 | 5.468 | -1.489 |
| AsH3 | Arsine | 3.979 | 5.468 | -1.489 |
| CF3Br | Bromotrifluoromethane | 4.168 | 5.650 | -1.482 |
| CF3Br | Bromotrifluoromethane | 4.168 | 5.650 | -1.482 |
| H2S | Hydrogen sulfide | 2.160 | 3.631 | -1.471 |
| H2S | Hydrogen sulfide | 2.160 | 3.631 | -1.470 |
| CH3Cl | Methyl chloride | 2.951 | 4.416 | -1.465 |
| CH3Cl | Methyl chloride | 2.952 | 4.416 | -1.464 |
| C3F8 | perfluoropropane | 5.061 | 6.525 | -1.463 |
| C3F8 | perfluoropropane | 5.061 | 6.525 | -1.463 |
| SiH4 | Silane | 3.330 | 4.777 | -1.447 |
| SiH4 | Silane | 3.331 | 4.777 | -1.446 |
| CH2CHCHO | Acrolein | 4.934 | 6.379 | -1.445 |
| CH2CHCHO | Acrolein | 4.934 | 6.379 | -1.445 |
| C3H7ONO | Propyl nitrite | 7.062 | 8.500 | -1.438 |
| OCS | Carbonyl sulfide | 3.658 | 5.090 | -1.432 |
| CF3Cl | Methane, chlorotrifluoro- | 3.220 | 4.650 | -1.430 |
| CH2FCl | fluorochloromethane | 3.096 | 4.509 | -1.413 |
| HBr | hydrogen bromide | 2.218 | 3.616 | -1.398 |
| HBr | hydrogen bromide | 2.218 | 3.616 | -1.398 |
| CH2CO | Ketene | 3.020 | 4.400 | -1.379 |
| C3H5Cl | 1-Propene, 3-chloro- | 6.035 | 7.400 | -1.365 |
| HCOOC2H5 | Ethyl formate | 5.520 | 6.880 | -1.361 |
| CH2CHCH3 | Propene | 4.634 | 5.990 | -1.356 |
| CH3CH2CHO | Propanal | 4.994 | 6.350 | -1.356 |
| Cl | Chlorine atom | 0.831 | 2.180 | -1.349 |
| Cl | Chlorine atom | 0.831 | 2.180 | -1.349 |
| C2H2 | Acetylene | 2.151 | 3.487 | -1.335 |
| CH3SH | Methanethiol | 3.871 | 5.186 | -1.315 |
| CH3SH | Methanethiol | 3.871 | 5.186 | -1.315 |
| C3H6O3 | 1,3,5-Trioxane | 5.722 | 7.020 | -1.298 |
| CH3COCH3 | Acetone | 4.989 | 6.270 | -1.281 |
| SeF6 | Selenium hexafluoride | 4.041 | 5.320 | -1.279 |
| C3H6 | Cyclopropane | 4.362 | 5.640 | -1.278 |
| C2H5CN | ethyl cyanide | 4.965 | 6.240 | -1.275 |
| C3H7OH | 1-Propanol | 5.402 | 6.670 | -1.267 |
| CH3OCH3 | Dimethyl ether | 3.894 | 5.160 | -1.266 |
| HCl | Hydrogen chloride | 1.252 | 2.515 | -1.263 |
| HCl | Hydrogen chloride | 1.252 | 2.515 | -1.263 |
| C3H7OH | 1-Propanol | 5.409 | 6.670 | -1.261 |
| N2H4 | Hydrazine | 2.201 | 3.460 | -1.259 |
| CHF2Cl | difluorochloromethane | 3.187 | 4.440 | -1.252 |
| C2H4 | Ethylene | 2.939 | 4.188 | -1.249 |
| C2H4 | Ethylene | 2.940 | 4.188 | -1.248 |
| CH3CH2OH | Ethanol | 3.876 | 5.112 | -1.237 |
| PH3 | Phosphine | 3.041 | 4.237 | -1.195 |
| PH3 | Phosphine | 3.042 | 4.237 | -1.194 |
| CH2CCH2 | allene | 4.503 | 5.690 | -1.187 |
| CHONH2 | formamide | 2.902 | 4.080 | -1.177 |
| CHONH2 | formamide | 2.902 | 4.080 | -1.177 |
| C2N2 | Cyanogen | 3.852 | 5.015 | -1.162 |
| C2F6 | hexafluoroethane | 3.518 | 4.668 | -1.150 |
| O3 | Ozone | 1.935 | 3.079 | -1.145 |
| CF3CHF2 | pentafluoroethane | 3.482 | 4.623 | -1.141 |
| CH3NO2 | Methane, nitro- | 3.661 | 4.800 | -1.139 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.449 | 4.549 | -1.101 |
| C2H4O | Ethylene oxide | 3.351 | 4.431 | -1.080 |
| Ar | Argon atom | 0.604 | 1.664 | -1.060 |
| SO2 | Sulfur dioxide | 2.844 | 3.882 | -1.038 |
| SF6 | Sulfur Hexafluoride | 3.485 | 4.490 | -1.005 |
| SF6 | Sulfur Hexafluoride | 3.485 | 4.490 | -1.005 |
| B | Boron atom | 2.029 | 3.030 | -1.001 |
| SO3 | Sulfur trioxide | 3.299 | 4.297 | -0.998 |
| C3H8 | Propane | 4.936 | 5.921 | -0.985 |
| C3H8 | Propane | 4.937 | 5.921 | -0.985 |
| B2H6 | Diborane | 4.152 | 5.115 | -0.963 |
| B2H6 | Diborane | 4.152 | 5.115 | -0.963 |
| CH3NH2 | methyl amine | 2.791 | 3.754 | -0.962 |
| CH3NH2 | methyl amine | 2.791 | 3.754 | -0.962 |
| CH3NH2 | methyl amine | 2.792 | 3.754 | -0.962 |
| F2SO | Thionyl Fluoride | 2.988 | 3.927 | -0.939 |
| NO2 | Nitrogen dioxide | 1.976 | 2.910 | -0.935 |
| HCOOH | Formic acid | 2.385 | 3.319 | -0.934 |
| NO2 | Nitrogen dioxide | 1.976 | 2.910 | -0.934 |
| HCOOH | Formic acid | 2.385 | 3.319 | -0.934 |
| C2H6 | Ethane | 3.315 | 4.226 | -0.912 |
| C3F6 | hexafluoropropene | 4.930 | 5.838 | -0.908 |
| CH3OH | Methyl alcohol | 2.302 | 3.210 | -0.908 |
| CH3OH | Methyl alcohol | 2.302 | 3.210 | -0.908 |
| N2O | Nitrous oxide | 2.091 | 2.998 | -0.907 |
| GeF4 | Germanium tetrafluoride | 3.147 | 4.050 | -0.903 |
| GeF4 | Germanium tetrafluoride | 3.148 | 4.050 | -0.902 |
| NH3 | Ammonia | 1.202 | 2.103 | -0.901 |
| NH3 | Ammonia | 1.203 | 2.103 | -0.900 |
| HCOOH | Formic acid | 2.431 | 3.319 | -0.888 |
| CH3CN | Acetonitrile | 3.394 | 4.280 | -0.886 |
| N2O | Nitrous oxide | 2.122 | 2.998 | -0.876 |
| NF3 | Nitrogen trifluoride | 1.946 | 2.810 | -0.864 |
| HCN | Hydrogen cyanide | 1.742 | 2.593 | -0.852 |
| HCN | Hydrogen cyanide | 1.745 | 2.593 | -0.848 |
| H2CO | Formaldehyde | 1.928 | 2.770 | -0.842 |
| H2CO | Formaldehyde | 1.929 | 2.770 | -0.841 |
| C2H6 | Ethane | 3.386 | 4.226 | -0.840 |
| C2H6 | Ethane | 3.386 | 4.226 | -0.840 |
| CHF3 | Methane, trifluoro- | 1.963 | 2.801 | -0.838 |
| CH2F2 | Methane, difluoro- | 1.926 | 2.761 | -0.834 |
| C6F6 | hexafluorobenzene | 8.752 | 9.580 | -0.828 |
| CH3CHO | Acetaldehyde | 3.499 | 4.278 | -0.779 |
| CH3CHO | Acetaldehyde | 3.500 | 4.278 | -0.778 |
| C3H2N2 | Malononitrile | 5.021 | 5.790 | -0.768 |
| H2O | Water | 0.753 | 1.501 | -0.749 |
| H2O | Water | 0.753 | 1.501 | -0.748 |
| C | Carbon atom | 1.012 | 1.760 | -0.748 |
| C | Carbon atom | 1.012 | 1.760 | -0.748 |
| C2H5F | fluoroethane | 3.424 | 4.164 | -0.740 |
| PF5 | Phosphorus pentafluoride | 2.924 | 3.650 | -0.726 |
| CO2 | Carbon dioxide | 1.841 | 2.507 | -0.666 |
| CO2 | Carbon dioxide | 1.841 | 2.507 | -0.666 |
| CH3F | Methyl fluoride | 1.884 | 2.540 | -0.655 |
| CH3F | Methyl fluoride | 1.885 | 2.540 | -0.655 |
| CH4 | Methane | 1.827 | 2.448 | -0.621 |
| CH4 | Methane | 1.827 | 2.448 | -0.621 |
| N | Nitrogen atom | 0.502 | 1.100 | -0.598 |
| O2 | Oxygen diatomic | 0.965 | 1.562 | -0.596 |
| GeH4 | Germane | 4.174 | 4.770 | -0.596 |
| GeH4 | Germane | 4.175 | 4.770 | -0.595 |
| FCN | Cyanogen fluoride | 1.955 | 2.550 | -0.595 |
| B3N3H6 | borazine | 7.418 | 8.000 | -0.583 |
| NO | Nitric oxide | 1.127 | 1.698 | -0.571 |
| NO | Nitric oxide | 1.128 | 1.698 | -0.571 |
| CO | Carbon monoxide | 1.414 | 1.953 | -0.539 |
| O2 | Oxygen diatomic | 1.035 | 1.562 | -0.527 |
| O2 | Oxygen diatomic | 1.036 | 1.562 | -0.526 |
| N | Nitrogen atom | 0.609 | 1.100 | -0.491 |
| O | Oxygen atom | 0.354 | 0.802 | -0.448 |
| N2 | Nitrogen diatomic | 1.269 | 1.710 | -0.441 |
| N2 | Nitrogen diatomic | 1.269 | 1.710 | -0.441 |
| N2 | Nitrogen diatomic | 1.270 | 1.710 | -0.440 |
| CO | Carbon monoxide | 1.544 | 1.953 | -0.409 |
| F2 | Fluorine diatomic | 0.776 | 1.160 | -0.384 |
| HF | Hydrogen fluoride | 0.417 | 0.800 | -0.383 |
| F | Fluorine atom | 0.249 | 0.557 | -0.308 |
| F | Fluorine atom | 0.249 | 0.557 | -0.308 |
| Ne | Neon atom | 0.183 | 0.381 | -0.198 |
| Ne | Neon atom | 0.183 | 0.381 | -0.198 |
| Be | Beryllium atom | 5.418 | 5.600 | -0.182 |
| Be | Beryllium atom | 5.418 | 5.600 | -0.182 |
| C10H8 | Azulene | 15.938 | 15.520 | 0.418 |
| N2 | Nitrogen diatomic | 2.237 | 1.710 | 0.527 |
| Na | Sodium atom | 24.674 | 24.110 | 0.565 |
| CaO | Calcium monoxide | 12.674 | 2.841 | 9.833 |
| CaO | Calcium monoxide | 12.674 | 2.841 | 9.833 |