|
III.G.11. |
Comparison of polarizabilities for B3PW91/3-21G*
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 6.543 | ||
| C60 | Buckminsterfullerene | 64.904 | 79.000 | -14.096 |
| C16H10 | Pyrene | 23.618 | 29.720 | -6.102 |
| C24H12 | Coronene | 37.010 | 42.499 | -5.489 |
| C14H10 | Anthracene | 21.338 | 26.700 | -5.362 |
| ClF3 | Chlorine trifluoride | 2.528 | 7.483 | -4.955 |
| SiH3Cl | chlorosilane | 4.303 | 9.113 | -4.811 |
| C6H5Br | bromobenzene | 9.962 | 14.700 | -4.738 |
| ClF3 | Chlorine trifluoride | 2.980 | 7.483 | -4.504 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 13.600 | 17.886 | -4.286 |
| PBr3 | Phosphorus tribromide | 10.096 | 14.380 | -4.284 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 5.894 | 10.000 | -4.106 |
| TiCl4 | Titanium tetrachloride | 10.925 | 15.001 | -4.075 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 5.973 | 10.000 | -4.027 |
| C10H8 | naphthalene | 13.578 | 17.400 | -3.822 |
| NaLi | lithium sodium | 36.188 | 39.999 | -3.812 |
| NaLi | lithium sodium | 36.188 | 39.999 | -3.812 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 11.812 | 15.610 | -3.798 |
| CHBr3 | bromoform | 8.094 | 11.840 | -3.746 |
| C10H22 | Decane | 15.469 | 19.100 | -3.631 |
| C9H20 | Nonane | 13.903 | 17.370 | -3.467 |
| CSe2 | Carbon diselenide | 7.960 | 11.269 | -3.309 |
| C6H5CHCH2 | Styrene | 11.103 | 14.409 | -3.307 |
| C6H5CHO | benzaldehyde | 9.527 | 12.800 | -3.274 |
| CH2CHCHCH2 | 1,3-Butadiene | 5.608 | 8.881 | -3.273 |
| GeCl4 | Germanium Tetrachloride | 9.248 | 12.490 | -3.242 |
| C12H10 | biphenyl | 16.403 | 19.640 | -3.238 |
| C6H5OCH3 | Anisole | 9.871 | 13.100 | -3.228 |
| AsCl3 | Arsenous trichloride | 8.203 | 11.370 | -3.167 |
| C6H15N | triethylamine | 10.252 | 13.380 | -3.127 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | 7.171 | 10.260 | -3.090 |
| CCl3CHO | trichloroacetaldehyde | 7.470 | 10.500 | -3.031 |
| BBr3 | Boron tribromide | 8.344 | 11.351 | -3.007 |
| C6H4Cl2 | 1,3-dichlorobenzene | 10.808 | 13.729 | -2.921 |
| CH2Br2 | dibromomethane | 5.762 | 8.680 | -2.918 |
| CH2Br2 | dibromomethane | 5.762 | 8.680 | -2.918 |
| C8H18 | Octane | 12.345 | 15.239 | -2.895 |
| BCl3 | Borane, trichloro- | 5.815 | 8.700 | -2.885 |
| CH3CHBrCH3 | i-propyl bromide | 6.741 | 9.600 | -2.859 |
| C6H5OH | phenol | 8.063 | 10.909 | -2.846 |
| CS2 | Carbon disulfide | 5.946 | 8.749 | -2.803 |
| Cl2CS | Thiophosgene | 6.780 | 9.573 | -2.793 |
| C6H5Cl | chlorobenzene | 9.068 | 11.861 | -2.792 |
| C6H5F | Fluorobenzene | 7.437 | 10.200 | -2.763 |
| C6H4O2 | parabenzoquinone | 8.487 | 11.229 | -2.742 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 5.664 | 8.401 | -2.737 |
| As4 | Arsenic tetramer | 14.582 | 17.293 | -2.711 |
| C2H3Br | vinyl bromide | 4.889 | 7.590 | -2.701 |
| C6H5CH3 | toluene | 9.170 | 11.861 | -2.690 |
| HCCCl | Chloroacetylene | 3.399 | 6.070 | -2.671 |
| C6H12 | hex-1-ene | 9.004 | 11.650 | -2.646 |
| C10H16 | adamantane | 13.322 | 15.930 | -2.608 |
| C7H16 | heptane | 10.790 | 13.371 | -2.581 |
| C2H6O2S | Dimethyl sulfone | 5.824 | 8.401 | -2.576 |
| C4H5N | Pyrrole | 5.456 | 7.940 | -2.484 |
| C6H12 | Cyclohexane | 8.522 | 11.000 | -2.478 |
| CH2Cl2 | Methylene chloride | 4.184 | 6.659 | -2.475 |
| C3H7OC3H7 | di-n-propyl ether | 9.775 | 12.219 | -2.445 |
| C3F8 | perfluoropropane | 4.087 | 6.525 | -2.437 |
| C6H10O | cyclohexanone | 8.627 | 11.061 | -2.434 |
| C6H5CN | phenyl cyanide | 9.598 | 11.981 | -2.382 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.620 | 8.000 | -2.380 |
| C5H10O | 3-Pentanone | 7.557 | 9.930 | -2.373 |
| CHFCl2 | fluorodichloromethane | 4.285 | 6.611 | -2.326 |
| N2O4 | Dinitrogen tetroxide | 4.170 | 6.495 | -2.325 |
| C2H8N2 | Ethylenediamine | 4.880 | 7.200 | -2.320 |
| C3H7OC3H7 | di-n-propyl ether | 9.902 | 12.219 | -2.318 |
| CH2CHCH2CH2CH3 | 1-pentene | 7.339 | 9.650 | -2.311 |
| Br2 | Bromine diatomic | 4.128 | 6.431 | -2.303 |
| Br2 | Bromine diatomic | 4.128 | 6.431 | -2.303 |
| CH3CH2CH2Br | n-propyl bromide | 6.768 | 9.070 | -2.302 |
| C4H4O | Furan | 4.958 | 7.230 | -2.272 |
| CH3SCH3 | Dimethyl sulfide | 5.281 | 7.550 | -2.269 |
| Si2H6 | disilane | 7.158 | 9.410 | -2.252 |
| CH3CH2CH2CN | Butanenitrile | 6.150 | 8.400 | -2.250 |
| C5H11N | Piperidine | 8.075 | 10.320 | -2.245 |
| CHCCH2CH3 | 1-Butyne | 5.196 | 7.410 | -2.214 |
| CH2CHCH2CH2CH3 | 1-pentene | 7.446 | 9.650 | -2.204 |
| C5H11N | Piperidine | 8.147 | 10.320 | -2.172 |
| C3H4N2 | 1H-Imidazole | 4.918 | 7.090 | -2.172 |
| CH3CH2SH | ethanethiol | 5.210 | 7.380 | -2.169 |
| C5H8O | Cyclopentanone | 7.088 | 9.250 | -2.162 |
| C4H6O2 | 2,3-Butanedione | 6.039 | 8.201 | -2.162 |
| BrCN | Cyanogen bromide | 3.668 | 5.824 | -2.156 |
| BrCN | Cyanogen bromide | 3.668 | 5.824 | -2.156 |
| C3H8O2 | Methane, dimethoxy- | 5.555 | 7.700 | -2.145 |
| NH2CH2CH2CH3 | 1-Propanamine | 5.556 | 7.700 | -2.144 |
| CH3CH2SH | ethanethiol | 5.238 | 7.380 | -2.142 |
| C2H4S | Thiirane | 4.780 | 6.910 | -2.130 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.374 | 6.499 | -2.126 |
| CF3Br | Bromotrifluoromethane | 3.529 | 5.650 | -2.121 |
| CF3Br | Bromotrifluoromethane | 3.529 | 5.650 | -2.121 |
| N2 | Nitrogen diatomic | -0.409 | 1.710 | -2.119 |
| CF2Cl2 | difluorodichloromethane | 4.254 | 6.370 | -2.116 |
| CH3I | methyl iodide | 5.215 | 7.325 | -2.110 |
| CH3I | methyl iodide | 5.215 | 7.325 | -2.110 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.394 | 6.499 | -2.105 |
| CH3COCH2CH3 | 2-Butanone | 6.092 | 8.190 | -2.098 |
| C2H5Br | Ethyl bromide | 5.186 | 7.280 | -2.095 |
| C2H5Br | Ethyl bromide | 5.186 | 7.280 | -2.095 |
| C4H10O | Methyl propyl ether | 6.766 | 8.860 | -2.094 |
| C4H2 | Diacetylene | 4.734 | 6.811 | -2.076 |
| C4H2 | Diacetylene | 4.734 | 6.811 | -2.076 |
| C3H7NO | dimethylformamide | 5.736 | 7.809 | -2.073 |
| C3H7NO | dimethylformamide | 5.736 | 7.809 | -2.073 |
| C5H10 | Cyclopentane | 7.100 | 9.170 | -2.069 |
| CH3Br | methyl bromide | 3.576 | 5.610 | -2.034 |
| CH3Br | methyl bromide | 3.576 | 5.610 | -2.034 |
| Cl2 | Chlorine diatomic | 2.581 | 4.610 | -2.029 |
| CH2ClCH2OH | 2-Chloroethanol | 4.858 | 6.880 | -2.022 |
| SeF6 | Selenium hexafluoride | 3.298 | 5.320 | -2.022 |
| CH2CHCHO | Acrolein | 4.359 | 6.379 | -2.020 |
| HI | Hydrogen iodide | 3.472 | 5.453 | -1.982 |
| HI | Hydrogen iodide | 3.472 | 5.453 | -1.982 |
| CH3CH2COOH | Propanoic Acid | 4.985 | 6.960 | -1.976 |
| SF6 | Sulfur Hexafluoride | 2.528 | 4.490 | -1.962 |
| SF6 | Sulfur Hexafluoride | 2.528 | 4.490 | -1.962 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.090 | 8.049 | -1.959 |
| CH2CHCH2CH3 | 1-Butene | 5.889 | 7.830 | -1.941 |
| CH2CHCH2CH3 | 1-Butene | 5.889 | 7.830 | -1.941 |
| C4H8O2 | Ethyl acetate | 6.684 | 8.620 | -1.935 |
| H2Se | Hydrogen selenide | 2.846 | 4.770 | -1.924 |
| H2Se | Hydrogen selenide | 2.846 | 4.770 | -1.924 |
| CH3CCH | propyne | 3.628 | 5.550 | -1.922 |
| C3H8O2 | Methane, dimethoxy- | 5.779 | 7.700 | -1.920 |
| P | Phosphorus atom | 1.712 | 3.630 | -1.918 |
| C4H10O | 1-Butanol | 6.653 | 8.570 | -1.916 |
| C2F6 | hexafluoroethane | 2.782 | 4.668 | -1.885 |
| CH2CHCHO | Acrolein | 4.503 | 6.379 | -1.877 |
| CH2CHCHO | Acrolein | 4.503 | 6.379 | -1.876 |
| CH3CH2CH2CH3 | Butane | 6.147 | 8.020 | -1.872 |
| CH3CH(CH3)CH3 | Isobutane | 6.149 | 8.009 | -1.860 |
| CF3Cl | Methane, chlorotrifluoro- | 2.791 | 4.650 | -1.859 |
| C3H7ONO | Propyl nitrite | 6.668 | 8.500 | -1.832 |
| CH3CH2CH2CH3 | Butane | 6.195 | 8.020 | -1.825 |
| CF3CHF2 | pentafluoroethane | 2.855 | 4.623 | -1.768 |
| OCS | Carbonyl sulfide | 3.345 | 5.090 | -1.745 |
| CH2CO | Ketene | 2.681 | 4.400 | -1.719 |
| HCOOC2H5 | Ethyl formate | 5.164 | 6.880 | -1.716 |
| CH3CH2CHO | Propanal | 4.637 | 6.350 | -1.713 |
| AsH3 | Arsine | 3.768 | 5.468 | -1.700 |
| AsH3 | Arsine | 3.768 | 5.468 | -1.700 |
| C3F6 | hexafluoropropene | 4.139 | 5.838 | -1.700 |
| HBr | hydrogen bromide | 1.927 | 3.616 | -1.689 |
| HBr | hydrogen bromide | 1.927 | 3.616 | -1.689 |
| C3H7ONO | Propyl nitrite | 6.824 | 8.500 | -1.676 |
| C3H6O3 | 1,3,5-Trioxane | 5.366 | 7.020 | -1.653 |
| CH2CHCH3 | Propene | 4.337 | 5.990 | -1.653 |
| C3H5Cl | 1-Propene, 3-chloro- | 5.748 | 7.400 | -1.652 |
| C2H5CN | ethyl cyanide | 4.604 | 6.240 | -1.636 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 2.914 | 4.549 | -1.635 |
| C2N2 | Cyanogen | 3.381 | 5.015 | -1.633 |
| CH2FCl | fluorochloromethane | 2.904 | 4.509 | -1.605 |
| H2S | Hydrogen sulfide | 2.032 | 3.631 | -1.599 |
| CH3Cl | Methyl chloride | 2.834 | 4.416 | -1.582 |
| N2H4 | Hydrazine | 1.903 | 3.460 | -1.557 |
| CHONH2 | formamide | 2.526 | 4.080 | -1.553 |
| CHONH2 | formamide | 2.527 | 4.080 | -1.553 |
| CHF2Cl | difluorochloromethane | 2.888 | 4.440 | -1.552 |
| Xe | Xenon atom | 2.460 | 4.005 | -1.546 |
| C3H7OH | 1-Propanol | 5.126 | 6.670 | -1.544 |
| CH3SH | Methanethiol | 3.656 | 5.186 | -1.530 |
| CH2CCH2 | allene | 4.160 | 5.690 | -1.530 |
| SiH4 | Silane | 3.250 | 4.777 | -1.528 |
| C3H7OH | 1-Propanol | 5.143 | 6.670 | -1.527 |
| CH3NO2 | Methane, nitro- | 3.310 | 4.800 | -1.490 |
| CH3NO2 | Methane, nitro- | 3.310 | 4.800 | -1.489 |
| C2H4 | Ethylene | 2.710 | 4.188 | -1.478 |
| SO3 | Sulfur trioxide | 2.822 | 4.297 | -1.476 |
| F2SO | Thionyl Fluoride | 2.459 | 3.927 | -1.468 |
| PF5 | Phosphorus pentafluoride | 2.185 | 3.650 | -1.465 |
| SO2 | Sulfur dioxide | 2.420 | 3.882 | -1.463 |
| GeF4 | Germanium tetrafluoride | 2.609 | 4.050 | -1.441 |
| GeF4 | Germanium tetrafluoride | 2.610 | 4.050 | -1.440 |
| O3 | Ozone | 1.645 | 3.079 | -1.434 |
| Cl | Chlorine atom | 0.780 | 2.180 | -1.400 |
| Cl | Chlorine atom | 0.780 | 2.180 | -1.400 |
| HCl | Hydrogen chloride | 1.189 | 2.515 | -1.326 |
| HCl | Hydrogen chloride | 1.189 | 2.515 | -1.325 |
| NO2 | Nitrogen dioxide | 1.617 | 2.910 | -1.293 |
| C3H2N2 | Malononitrile | 4.516 | 5.790 | -1.274 |
| PH3 | Phosphine | 2.963 | 4.237 | -1.273 |
| C2H4O | Ethylene oxide | 3.159 | 4.431 | -1.272 |
| CHF3 | Methane, trifluoro- | 1.546 | 2.801 | -1.255 |
| N2O | Nitrous oxide | 1.752 | 2.998 | -1.246 |
| HCOOH | Formic acid | 2.079 | 3.319 | -1.240 |
| C3H8 | Propane | 4.695 | 5.921 | -1.227 |
| CH3NH2 | methyl amine | 2.561 | 3.754 | -1.193 |
| CH3NH2 | methyl amine | 2.561 | 3.754 | -1.193 |
| CH3NH2 | methyl amine | 2.561 | 3.754 | -1.193 |
| HCOOH | Formic acid | 2.128 | 3.319 | -1.191 |
| CH3CN | Acetonitrile | 3.092 | 4.280 | -1.188 |
| NH3 | Ammonia | 0.949 | 2.103 | -1.153 |
| CH2F2 | Methane, difluoro- | 1.633 | 2.761 | -1.128 |
| NF3 | Nitrogen trifluoride | 1.683 | 2.810 | -1.126 |
| Ar | Argon atom | 0.579 | 1.664 | -1.085 |
| C2H6 | Ethane | 3.149 | 4.226 | -1.077 |
| HCN | Hydrogen cyanide | 1.520 | 2.593 | -1.074 |
| B2H6 | Diborane | 4.050 | 5.115 | -1.065 |
| H2CO | Formaldehyde | 1.705 | 2.770 | -1.065 |
| CH3OH | Methyl alcohol | 2.145 | 3.210 | -1.064 |
| CH3CHO | Acetaldehyde | 3.222 | 4.278 | -1.056 |
| CH3CHO | Acetaldehyde | 3.222 | 4.278 | -1.056 |
| C2H6 | Ethane | 3.214 | 4.226 | -1.012 |
| C2H5F | fluoroethane | 3.176 | 4.164 | -0.988 |
| CO2 | Carbon dioxide | 1.536 | 2.507 | -0.972 |
| B3N3H6 | borazine | 7.089 | 8.000 | -0.912 |
| H2O | Water | 0.615 | 1.501 | -0.886 |
| H2O | Water | 0.615 | 1.501 | -0.886 |
| FCN | Cyanogen fluoride | 1.669 | 2.550 | -0.881 |
| B | Boron atom | 2.172 | 3.030 | -0.858 |
| GeH4 | Germane | 3.927 | 4.770 | -0.843 |
| O2 | Oxygen diatomic | 0.720 | 1.562 | -0.842 |
| CH3F | Methyl fluoride | 1.698 | 2.540 | -0.842 |
| NO | Nitric oxide | 0.882 | 1.698 | -0.817 |
| NO | Nitric oxide | 0.882 | 1.698 | -0.817 |
| C | Carbon atom | 0.956 | 1.760 | -0.804 |
| C | Carbon atom | 0.956 | 1.760 | -0.804 |
| O2 | Oxygen diatomic | 0.795 | 1.562 | -0.766 |
| N | Nitrogen atom | 0.347 | 1.100 | -0.753 |
| CH4 | Methane | 1.718 | 2.448 | -0.730 |
| CO | Carbon monoxide | 1.250 | 1.953 | -0.703 |
| N2 | Nitrogen diatomic | 1.025 | 1.710 | -0.685 |
| N2 | Nitrogen diatomic | 1.025 | 1.710 | -0.685 |
| F2 | Fluorine diatomic | 0.482 | 1.160 | -0.678 |
| N | Nitrogen atom | 0.482 | 1.100 | -0.618 |
| O | Oxygen atom | 0.187 | 0.802 | -0.615 |
| HF | Hydrogen fluoride | 0.254 | 0.800 | -0.546 |
| C10H8 | Azulene | 15.008 | 15.520 | -0.512 |
| F | Fluorine atom | 0.068 | 0.557 | -0.489 |
| F | Fluorine atom | 0.068 | 0.557 | -0.489 |
| CO | Carbon monoxide | 1.517 | 1.953 | -0.436 |
| Ne | Neon atom | 0.018 | 0.381 | -0.363 |
| Ne | Neon atom | 0.018 | 0.381 | -0.363 |
| Li | Lithium atom | 24.471 | 24.330 | 0.141 |
| Li | Lithium atom | 24.471 | 24.330 | 0.141 |
| Be | Beryllium atom | 6.022 | 5.600 | 0.422 |
| Be | Beryllium atom | 6.022 | 5.600 | 0.422 |
| Na | Sodium atom | 25.357 | 24.110 | 1.248 |
| CaO | Calcium monoxide | 13.076 | 2.841 | 10.235 |
| CaO | Calcium monoxide | 13.076 | 2.841 | 10.235 |