|
III.G.11. |
Comparison of polarizabilities for BLYP/6-31G
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.296 | ||
| NaLi | lithium sodium | 30.633 | 39.999 | -9.366 |
| NaLi | lithium sodium | 30.633 | 39.999 | -9.366 |
| C60 | Buckminsterfullerene | 70.902 | 79.000 | -8.098 |
| Li | Lithium atom | 18.800 | 24.330 | -5.530 |
| Li | Lithium atom | 18.800 | 24.330 | -5.530 |
| SiH3Cl | chlorosilane | 4.699 | 9.113 | -4.414 |
| C6H5Br | bromobenzene | 10.322 | 14.700 | -4.377 |
| CHBr3 | bromoform | 7.526 | 11.840 | -4.314 |
| CSe2 | Carbon diselenide | 7.254 | 11.269 | -4.016 |
| C16H10 | Pyrene | 25.857 | 29.720 | -3.863 |
| BBr3 | Boron tribromide | 7.564 | 11.351 | -3.787 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.268 | 10.000 | -3.732 |
| ClF3 | Chlorine trifluoride | 3.801 | 7.483 | -3.682 |
| ClF3 | Chlorine trifluoride | 3.803 | 7.483 | -3.680 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.371 | 10.000 | -3.629 |
| CH2Br2 | dibromomethane | 5.214 | 8.680 | -3.466 |
| CH2Br2 | dibromomethane | 5.214 | 8.680 | -3.466 |
| PBr3 | Phosphorus tribromide | 11.082 | 14.380 | -3.298 |
| TiCl4 | Titanium tetrachloride | 11.713 | 15.001 | -3.287 |
| C14H10 | Anthracene | 23.422 | 26.700 | -3.278 |
| Na | Sodium atom | 20.862 | 24.110 | -3.247 |
| Br2 | Bromine diatomic | 3.307 | 6.431 | -3.124 |
| Br2 | Bromine diatomic | 3.307 | 6.431 | -3.124 |
| C2H3Br | vinyl bromide | 4.704 | 7.590 | -2.886 |
| BCl3 | Borane, trichloro- | 5.850 | 8.700 | -2.849 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.776 | 15.610 | -2.833 |
| CH3CHBrCH3 | i-propyl bromide | 6.841 | 9.600 | -2.759 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.164 | 8.881 | -2.717 |
| CS2 | Carbon disulfide | 6.038 | 8.749 | -2.711 |
| HCCCl | Chloroacetylene | 3.493 | 6.070 | -2.577 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | 7.722 | 10.260 | -2.538 |
| C10H8 | naphthalene | 14.873 | 17.400 | -2.527 |
| C10H22 | Decane | 16.645 | 19.100 | -2.455 |
| Cl2CS | Thiophosgene | 7.137 | 9.573 | -2.436 |
| C9H20 | Nonane | 14.958 | 17.370 | -2.412 |
| CH3Br | methyl bromide | 3.227 | 5.610 | -2.383 |
| CH3Br | methyl bromide | 3.227 | 5.610 | -2.383 |
| HBr | hydrogen bromide | 1.240 | 3.616 | -2.376 |
| HBr | hydrogen bromide | 1.240 | 3.616 | -2.376 |
| BrCN | Cyanogen bromide | 3.477 | 5.824 | -2.346 |
| BrCN | Cyanogen bromide | 3.477 | 5.824 | -2.346 |
| CH2Cl2 | Methylene chloride | 4.326 | 6.659 | -2.334 |
| H2Se | Hydrogen selenide | 2.439 | 4.770 | -2.331 |
| H2Se | Hydrogen selenide | 2.439 | 4.770 | -2.331 |
| GeCl4 | Germanium Tetrachloride | 10.212 | 12.490 | -2.279 |
| CCl4 | Carbon tetrachloride | 7.741 | 10.002 | -2.261 |
| CH3CH2CH2Br | n-propyl bromide | 6.811 | 9.070 | -2.259 |
| C6H5OCH3 | Anisole | 10.865 | 13.100 | -2.235 |
| AsCl3 | Arsenous trichloride | 9.143 | 11.370 | -2.227 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.184 | 8.401 | -2.217 |
| C2H5Br | Ethyl bromide | 5.069 | 7.280 | -2.211 |
| C2H5Br | Ethyl bromide | 5.069 | 7.280 | -2.211 |
| CCl3CHO | trichloroacetaldehyde | 8.325 | 10.500 | -2.176 |
| C6H5CHCH2 | Styrene | 12.236 | 14.409 | -2.173 |
| C6H15N | triethylamine | 11.217 | 13.380 | -2.162 |
| CHCl3 | Chloroform | 5.987 | 8.129 | -2.143 |
| C6H5CHO | benzaldehyde | 10.673 | 12.800 | -2.128 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.602 | 13.729 | -2.127 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.884 | 8.000 | -2.117 |
| CF3Br | Bromotrifluoromethane | 3.579 | 5.650 | -2.071 |
| CF3Br | Bromotrifluoromethane | 3.579 | 5.650 | -2.071 |
| C6H5Cl | chlorobenzene | 9.797 | 11.861 | -2.064 |
| CHFCl2 | fluorodichloromethane | 4.550 | 6.611 | -2.060 |
| Cl2 | Chlorine diatomic | 2.559 | 4.610 | -2.051 |
| C6H5F | Fluorobenzene | 8.198 | 10.200 | -2.002 |
| C6H5OH | phenol | 8.918 | 10.909 | -1.992 |
| P | Phosphorus atom | 1.654 | 3.630 | -1.976 |
| C8H18 | Octane | 13.277 | 15.239 | -1.962 |
| C6H12 | hex-1-ene | 9.730 | 11.650 | -1.920 |
| C4H5N | Pyrrole | 6.056 | 7.940 | -1.883 |
| C6H12 | Cyclohexane | 9.140 | 11.000 | -1.860 |
| C6H5CH3 | toluene | 10.008 | 11.861 | -1.853 |
| C24H12 | Coronene | 40.658 | 42.499 | -1.842 |
| C6H6 | Benzene | 8.119 | 9.959 | -1.841 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.688 | 6.499 | -1.812 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.694 | 6.499 | -1.806 |
| CH3SCH3 | Dimethyl sulfide | 5.767 | 7.550 | -1.783 |
| AsH3 | Arsine | 3.687 | 5.468 | -1.781 |
| AsH3 | Arsine | 3.688 | 5.468 | -1.780 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.113 | 17.886 | -1.772 |
| C7H16 | heptane | 11.602 | 13.371 | -1.769 |
| CHCCH2CH3 | 1-Butyne | 5.658 | 7.410 | -1.752 |
| C2H4S | Thiirane | 5.164 | 6.910 | -1.746 |
| C2H8N2 | Ethylenediamine | 5.456 | 7.200 | -1.744 |
| CF2Cl2 | difluorodichloromethane | 4.639 | 6.370 | -1.731 |
| C4H4O | Furan | 5.513 | 7.230 | -1.716 |
| Si2H6 | disilane | 7.705 | 9.410 | -1.705 |
| CH2CHCH2CH2CH3 | 1-pentene | 7.948 | 9.650 | -1.701 |
| CH3CH2SH | ethanethiol | 5.679 | 7.380 | -1.701 |
| CH2ClCH2OH | 2-Chloroethanol | 5.195 | 6.880 | -1.685 |
| Cl | Chlorine atom | 0.502 | 2.180 | -1.678 |
| Cl | Chlorine atom | 0.502 | 2.180 | -1.678 |
| CH3CH2CH2CN | Butanenitrile | 6.728 | 8.400 | -1.672 |
| CH3CH2SH | ethanethiol | 5.714 | 7.380 | -1.665 |
| C5H10O | 3-Pentanone | 8.271 | 9.930 | -1.659 |
| C6H10O | cyclohexanone | 9.410 | 11.061 | -1.650 |
| C6H4O2 | parabenzoquinone | 9.582 | 11.229 | -1.648 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.068 | 7.700 | -1.632 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.048 | 9.650 | -1.601 |
| C3H7OC3H7 | di-n-propyl ether | 10.621 | 12.219 | -1.599 |
| CH3CCH | propyne | 3.960 | 5.550 | -1.590 |
| C4H2 | Diacetylene | 5.246 | 6.811 | -1.565 |
| C4H2 | Diacetylene | 5.246 | 6.811 | -1.565 |
| C5H10 | Cyclopentane | 7.606 | 9.170 | -1.564 |
| C10H16 | adamantane | 14.377 | 15.930 | -1.553 |
| C5H8O | Cyclopentanone | 7.713 | 9.250 | -1.537 |
| CH3Cl | Methyl chloride | 2.883 | 4.416 | -1.533 |
| CH3Cl | Methyl chloride | 2.884 | 4.416 | -1.532 |
| C3H4N2 | 1H-Imidazole | 5.561 | 7.090 | -1.529 |
| H2S | Hydrogen sulfide | 2.121 | 3.631 | -1.510 |
| H2S | Hydrogen sulfide | 2.121 | 3.631 | -1.510 |
| C5H11N | Piperidine | 8.814 | 10.320 | -1.506 |
| CH3COCH2CH3 | 2-Butanone | 6.689 | 8.190 | -1.501 |
| OCS | Carbonyl sulfide | 3.597 | 5.090 | -1.493 |
| C4H10O | Methyl propyl ether | 7.372 | 8.860 | -1.488 |
| HCl | Hydrogen chloride | 1.034 | 2.515 | -1.480 |
| HCl | Hydrogen chloride | 1.035 | 2.515 | -1.480 |
| CH2CHCHO | Acrolein | 4.906 | 6.379 | -1.473 |
| CF3Cl | Methane, chlorotrifluoro- | 3.180 | 4.650 | -1.470 |
| C3H7OC3H7 | di-n-propyl ether | 10.754 | 12.219 | -1.465 |
| CH2CHCH2CH3 | 1-Butene | 6.370 | 7.830 | -1.460 |
| CH2CHCH2CH3 | 1-Butene | 6.370 | 7.830 | -1.460 |
| C3F8 | perfluoropropane | 5.072 | 6.525 | -1.452 |
| CH2FCl | fluorochloromethane | 3.062 | 4.509 | -1.447 |
| C5H11N | Piperidine | 8.878 | 10.320 | -1.441 |
| C4H6O2 | 2,3-Butanedione | 6.766 | 8.201 | -1.434 |
| CH3CH2CH2CH3 | Butane | 6.597 | 8.020 | -1.423 |
| C12H10 | biphenyl | 18.222 | 19.640 | -1.418 |
| Ar | Argon atom | 0.247 | 1.664 | -1.417 |
| C2H2 | Acetylene | 2.078 | 3.487 | -1.409 |
| CH3CH(CH3)CH3 | Isobutane | 6.622 | 8.009 | -1.388 |
| C3H7NO | dimethylformamide | 6.422 | 7.809 | -1.387 |
| C3H7NO | dimethylformamide | 6.422 | 7.809 | -1.387 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.672 | 8.049 | -1.377 |
| CH2CO | Ketene | 3.023 | 4.400 | -1.376 |
| CH3CH2CH2CH3 | Butane | 6.650 | 8.020 | -1.370 |
| CH3CH2COOH | Propanoic Acid | 5.601 | 6.960 | -1.359 |
| C4H10O | 1-Butanol | 7.219 | 8.570 | -1.350 |
| As4 | Arsenic tetramer | 15.954 | 17.293 | -1.339 |
| CH2CHCHO | Acrolein | 5.053 | 6.379 | -1.326 |
| CH2CHCHO | Acrolein | 5.053 | 6.379 | -1.326 |
| N2H4 | Hydrazine | 2.154 | 3.460 | -1.306 |
| CH2CHCH3 | Propene | 4.686 | 5.990 | -1.303 |
| SiH4 | Silane | 3.477 | 4.777 | -1.300 |
| C6H5CN | phenyl cyanide | 10.682 | 11.981 | -1.299 |
| SiH4 | Silane | 3.479 | 4.777 | -1.298 |
| N2O4 | Dinitrogen tetroxide | 5.200 | 6.495 | -1.295 |
| C4H10O | Ethoxy ethane | 7.444 | 8.730 | -1.285 |
| CHF2Cl | difluorochloromethane | 3.161 | 4.440 | -1.278 |
| C2H4 | Ethylene | 2.928 | 4.188 | -1.259 |
| C2H4 | Ethylene | 2.929 | 4.188 | -1.259 |
| C3H8O2 | Methane, dimethoxy- | 6.445 | 7.700 | -1.254 |
| CH3SH | Methanethiol | 3.951 | 5.186 | -1.235 |
| CH3SH | Methanethiol | 3.951 | 5.186 | -1.235 |
| CH3CH2CHO | Propanal | 5.117 | 6.350 | -1.233 |
| C3H6 | Cyclopropane | 4.421 | 5.640 | -1.219 |
| C4H8O2 | Ethyl acetate | 7.428 | 8.620 | -1.192 |
| O3 | Ozone | 1.893 | 3.079 | -1.186 |
| C2H5CN | ethyl cyanide | 5.055 | 6.240 | -1.185 |
| C2F6 | hexafluoroethane | 3.488 | 4.668 | -1.180 |
| CH2CCH2 | allene | 4.517 | 5.690 | -1.173 |
| CF3CHF2 | pentafluoroethane | 3.453 | 4.623 | -1.171 |
| CH3COCH3 | Acetone | 5.127 | 6.270 | -1.143 |
| C2N2 | Cyanogen | 3.883 | 5.015 | -1.132 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.421 | 4.549 | -1.129 |
| CH3CH2OH | Ethanol | 3.992 | 5.112 | -1.120 |
| C3H7OH | 1-Propanol | 5.567 | 6.670 | -1.103 |
| CH3OCH3 | Dimethyl ether | 4.059 | 5.160 | -1.101 |
| HCOOC2H5 | Ethyl formate | 5.792 | 6.880 | -1.088 |
| CHONH2 | formamide | 2.995 | 4.080 | -1.085 |
| CHONH2 | formamide | 2.995 | 4.080 | -1.085 |
| C3H7OH | 1-Propanol | 5.586 | 6.670 | -1.084 |
| PH3 | Phosphine | 3.159 | 4.237 | -1.078 |
| PH3 | Phosphine | 3.159 | 4.237 | -1.077 |
| C3H5Cl | 1-Propene, 3-chloro- | 6.324 | 7.400 | -1.077 |
| B | Boron atom | 1.974 | 3.030 | -1.056 |
| CH3NO2 | Methane, nitro- | 3.744 | 4.800 | -1.056 |
| CH3NO2 | Methane, nitro- | 3.744 | 4.800 | -1.056 |
| NH3 | Ammonia | 1.050 | 2.103 | -1.053 |
| NH3 | Ammonia | 1.050 | 2.103 | -1.053 |
| GeH4 | Germane | 3.757 | 4.770 | -1.013 |
| GeH4 | Germane | 3.760 | 4.770 | -1.010 |
| NO2 | Nitrogen dioxide | 1.908 | 2.910 | -1.002 |
| NO2 | Nitrogen dioxide | 1.909 | 2.910 | -1.002 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.982 | 7.969 | -0.987 |
| C2H4O | Ethylene oxide | 3.465 | 4.431 | -0.966 |
| C3H7ONO | Propyl nitrite | 7.554 | 8.500 | -0.946 |
| CH3NH2 | methyl amine | 2.808 | 3.754 | -0.946 |
| CH3NH2 | methyl amine | 2.808 | 3.754 | -0.946 |
| CH3NH2 | methyl amine | 2.808 | 3.754 | -0.946 |
| C3H6O3 | 1,3,5-Trioxane | 6.082 | 7.020 | -0.938 |
| N2O | Nitrous oxide | 2.067 | 2.998 | -0.930 |
| B2H6 | Diborane | 4.189 | 5.115 | -0.927 |
| B2H6 | Diborane | 4.189 | 5.115 | -0.927 |
| CHF3 | Methane, trifluoro- | 1.891 | 2.801 | -0.909 |
| N2O | Nitrous oxide | 2.094 | 2.998 | -0.903 |
| CH2F2 | Methane, difluoro- | 1.868 | 2.761 | -0.893 |
| C3H8 | Propane | 5.031 | 5.921 | -0.890 |
| C3H8 | Propane | 5.031 | 5.921 | -0.890 |
| GeF4 | Germanium tetrafluoride | 3.168 | 4.050 | -0.882 |
| C2H6 | Ethane | 3.345 | 4.226 | -0.881 |
| GeF4 | Germanium tetrafluoride | 3.171 | 4.050 | -0.879 |
| HCN | Hydrogen cyanide | 1.716 | 2.593 | -0.877 |
| HCN | Hydrogen cyanide | 1.716 | 2.593 | -0.877 |
| CH3OH | Methyl alcohol | 2.354 | 3.210 | -0.856 |
| CH3CN | Acetonitrile | 3.424 | 4.280 | -0.856 |
| CH3OH | Methyl alcohol | 2.354 | 3.210 | -0.856 |
| HCOOH | Formic acid | 2.470 | 3.319 | -0.850 |
| HCOOH | Formic acid | 2.470 | 3.319 | -0.850 |
| H2CO | Formaldehyde | 1.925 | 2.770 | -0.844 |
| H2CO | Formaldehyde | 1.926 | 2.770 | -0.844 |
| C3F6 | hexafluoropropene | 5.011 | 5.838 | -0.827 |
| C | Carbon atom | 0.948 | 1.760 | -0.812 |
| C | Carbon atom | 0.948 | 1.760 | -0.812 |
| C3H7ONO | Propyl nitrite | 7.691 | 8.500 | -0.809 |
| C2H6 | Ethane | 3.426 | 4.226 | -0.801 |
| C2H6 | Ethane | 3.426 | 4.226 | -0.800 |
| H2O | Water | 0.720 | 1.501 | -0.781 |
| H2O | Water | 0.720 | 1.501 | -0.781 |
| HCOOH | Formic acid | 2.543 | 3.319 | -0.777 |
| NF3 | Nitrogen trifluoride | 2.085 | 2.810 | -0.725 |
| C2H5F | fluoroethane | 3.444 | 4.164 | -0.720 |
| N | Nitrogen atom | 0.389 | 1.100 | -0.711 |
| C3H2N2 | Malononitrile | 5.085 | 5.790 | -0.705 |
| CH3CHO | Acetaldehyde | 3.580 | 4.278 | -0.698 |
| CH3CHO | Acetaldehyde | 3.580 | 4.278 | -0.698 |
| SO2 | Sulfur dioxide | 3.186 | 3.882 | -0.696 |
| CH3F | Methyl fluoride | 1.846 | 2.540 | -0.694 |
| CH3F | Methyl fluoride | 1.846 | 2.540 | -0.694 |
| CO2 | Carbon dioxide | 1.843 | 2.507 | -0.665 |
| CO2 | Carbon dioxide | 1.843 | 2.507 | -0.664 |
| NO | Nitric oxide | 1.052 | 1.698 | -0.646 |
| O2 | Oxygen diatomic | 0.921 | 1.562 | -0.641 |
| O2 | Oxygen diatomic | 0.921 | 1.562 | -0.641 |
| CH4 | Methane | 1.824 | 2.448 | -0.624 |
| CH4 | Methane | 1.825 | 2.448 | -0.623 |
| FCN | Cyanogen fluoride | 1.955 | 2.550 | -0.595 |
| C6F6 | hexafluorobenzene | 8.996 | 9.580 | -0.585 |
| SeF6 | Selenium hexafluoride | 4.738 | 5.320 | -0.582 |
| N | Nitrogen atom | 0.521 | 1.100 | -0.579 |
| O | Oxygen atom | 0.226 | 0.802 | -0.576 |
| F2 | Fluorine diatomic | 0.587 | 1.160 | -0.573 |
| C2H6O2S | Dimethyl sulfone | 7.830 | 8.401 | -0.571 |
| CO | Carbon monoxide | 1.394 | 1.953 | -0.559 |
| N2 | Nitrogen diatomic | 1.215 | 1.710 | -0.496 |
| N2 | Nitrogen diatomic | 1.215 | 1.710 | -0.496 |
| N2 | Nitrogen diatomic | 1.215 | 1.710 | -0.495 |
| HF | Hydrogen fluoride | 0.305 | 0.800 | -0.495 |
| F | Fluorine atom | 0.093 | 0.557 | -0.464 |
| F | Fluorine atom | 0.093 | 0.557 | -0.464 |
| F2SO | Thionyl Fluoride | 3.550 | 3.927 | -0.377 |
| B3N3H6 | borazine | 7.644 | 8.000 | -0.356 |
| Ne | Neon atom | 0.035 | 0.381 | -0.346 |
| Ne | Neon atom | 0.035 | 0.381 | -0.346 |
| Be | Beryllium atom | 5.260 | 5.600 | -0.340 |
| Be | Beryllium atom | 5.260 | 5.600 | -0.340 |
| CO | Carbon monoxide | 1.768 | 1.953 | -0.185 |
| PF5 | Phosphorus pentafluoride | 3.577 | 3.650 | -0.072 |
| SO3 | Sulfur trioxide | 4.312 | 4.297 | 0.015 |
| SF6 | Sulfur Hexafluoride | 4.780 | 4.490 | 0.290 |
| SF6 | Sulfur Hexafluoride | 4.780 | 4.490 | 0.290 |
| C10H8 | Azulene | 16.254 | 15.520 | 0.734 |
| CaO | Calcium monoxide | 12.846 | 2.841 | 10.005 |
| CaO | Calcium monoxide | 12.846 | 2.841 | 10.005 |