|
III.G.11. |
Comparison of polarizabilities for HSEh1PBE/6-31G(2df,p)
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.392 | ||
| C60 | Buckminsterfullerene | 71.494 | 79.000 | -7.506 |
| NaLi | lithium sodium | 32.600 | 39.999 | -7.399 |
| ClF3 | Chlorine trifluoride | 3.341 | 7.483 | -4.142 |
| SiH3Cl | chlorosilane | 5.120 | 9.113 | -3.994 |
| C16H10 | Pyrene | 25.962 | 29.720 | -3.758 |
| ClF3 | Chlorine trifluoride | 3.867 | 7.483 | -3.616 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.904 | 15.610 | -2.706 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.404 | 8.881 | -2.477 |
| C10H22 | Decane | 16.767 | 19.100 | -2.332 |
| C9H20 | Nonane | 15.076 | 17.370 | -2.294 |
| C10H8 | naphthalene | 15.189 | 17.400 | -2.211 |
| C24H12 | Coronene | 40.319 | 42.499 | -2.180 |
| C6H15N | triethylamine | 11.200 | 13.380 | -2.179 |
| As4 | Arsenic tetramer | 15.235 | 17.293 | -2.058 |
| CS2 | Carbon disulfide | 6.804 | 8.749 | -1.945 |
| C6H5CHO | benzaldehyde | 10.858 | 12.800 | -1.943 |
| BCl3 | Borane, trichloro- | 6.762 | 8.700 | -1.938 |
| AsCl3 | Arsenous trichloride | 9.445 | 11.370 | -1.926 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.985 | 17.886 | -1.901 |
| PBr3 | Phosphorus tribromide | 12.479 | 14.380 | -1.901 |
| CSe2 | Carbon diselenide | 9.387 | 11.269 | -1.882 |
| HCCCl | Chloroacetylene | 4.254 | 6.070 | -1.816 |
| CCl3CHO | trichloroacetaldehyde | 8.706 | 10.500 | -1.794 |
| BeH2 | beryllium dihydride | 2.559 | 4.340 | -1.781 |
| GeCl4 | Germanium Tetrachloride | 10.727 | 12.490 | -1.763 |
| Cl2CS | Thiophosgene | 7.816 | 9.573 | -1.757 |
| C6H12 | hex-1-ene | 9.913 | 11.650 | -1.737 |
| C2H6O2S | Dimethyl sulfone | 6.666 | 8.401 | -1.734 |
| CH3CHBrCH3 | i-propyl bromide | 7.879 | 9.600 | -1.721 |
| CH2Cl2 | Methylene chloride | 5.043 | 6.659 | -1.617 |
| C3H7OC3H7 | di-n-propyl ether | 10.641 | 12.219 | -1.578 |
| C4H5N | Pyrrole | 6.372 | 7.940 | -1.568 |
| CH3SCH3 | Dimethyl sulfide | 6.005 | 7.550 | -1.545 |
| N2O4 | Dinitrogen tetroxide | 4.974 | 6.495 | -1.521 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.882 | 8.401 | -1.518 |
| C5H10O | 3-Pentanone | 8.416 | 9.930 | -1.514 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.137 | 9.650 | -1.513 |
| CCl4 | Carbon tetrachloride | 8.501 | 10.002 | -1.501 |
| CH3CH2CH2CN | Butanenitrile | 6.900 | 8.400 | -1.500 |
| C2H4S | Thiirane | 5.412 | 6.910 | -1.498 |
| C6H6 | Benzene | 8.464 | 9.959 | -1.495 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.206 | 7.700 | -1.494 |
| C3H7OC3H7 | di-n-propyl ether | 10.744 | 12.219 | -1.476 |
| CHCCH2CH3 | 1-Butyne | 5.938 | 7.410 | -1.472 |
| Si2H6 | disilane | 7.948 | 9.410 | -1.461 |
| C5H8O | Cyclopentanone | 7.801 | 9.250 | -1.448 |
| C4H10O | Methyl propyl ether | 7.419 | 8.860 | -1.441 |
| C4H4O | Furan | 5.792 | 7.230 | -1.438 |
| CH3CH2SH | ethanethiol | 5.943 | 7.380 | -1.437 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.534 | 7.969 | -1.435 |
| CH3CH2SH | ethanethiol | 5.970 | 7.380 | -1.410 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.592 | 8.000 | -1.408 |
| CHCl3 | Chloroform | 6.761 | 8.129 | -1.369 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.156 | 6.499 | -1.344 |
| C3H4N2 | 1H-Imidazole | 5.777 | 7.090 | -1.313 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.186 | 6.499 | -1.313 |
| CH2Br2 | dibromomethane | 7.398 | 8.680 | -1.282 |
| C6H4Cl2 | 1,3-dichlorobenzene | 12.449 | 13.729 | -1.281 |
| CH3CCH | propyne | 4.272 | 5.550 | -1.278 |
| CH2CHCHO | Acrolein | 5.101 | 6.379 | -1.278 |
| CH2CHCH2CH3 | 1-Butene | 6.566 | 7.830 | -1.264 |
| C4H10O | Ethoxy ethane | 7.467 | 8.730 | -1.262 |
| CH2ClCH2OH | 2-Chloroethanol | 5.621 | 6.880 | -1.259 |
| CH3CH2CH2CH3 | Butane | 6.762 | 8.020 | -1.258 |
| C4H10O | 1-Butanol | 7.326 | 8.570 | -1.244 |
| CH3CH2COOH | Propanoic Acid | 5.724 | 6.960 | -1.236 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.840 | 8.049 | -1.209 |
| Cl2 | Chlorine diatomic | 3.405 | 4.610 | -1.205 |
| P | Phosphorus atom | 2.442 | 3.630 | -1.188 |
| C4H8O2 | Ethyl acetate | 7.463 | 8.620 | -1.157 |
| C3H7ONO | Propyl nitrite | 7.344 | 8.500 | -1.155 |
| CH3CH2CH2Br | n-propyl bromide | 7.935 | 9.070 | -1.135 |
| CH2CHCHO | Acrolein | 5.248 | 6.379 | -1.132 |
| CH2CO | Ketene | 3.282 | 4.400 | -1.117 |
| BrCN | Cyanogen bromide | 4.720 | 5.824 | -1.104 |
| C4H2 | Diacetylene | 5.719 | 6.811 | -1.092 |
| CH3CH2CHO | Propanal | 5.259 | 6.350 | -1.091 |
| CH2CHCH3 | Propene | 4.899 | 5.990 | -1.090 |
| CH2CHCH3 | Propene | 4.901 | 5.990 | -1.089 |
| C3H6 | Cyclopropane | 4.558 | 5.640 | -1.082 |
| C3H6 | Cyclopropane | 4.560 | 5.640 | -1.080 |
| C2H2 | Acetylene | 2.425 | 3.487 | -1.062 |
| C2H2 | Acetylene | 2.426 | 3.487 | -1.061 |
| BBr3 | Boron tribromide | 10.314 | 11.351 | -1.037 |
| H2S | Hydrogen sulfide | 2.596 | 3.631 | -1.034 |
| H2S | Hydrogen sulfide | 2.596 | 3.631 | -1.034 |
| C2H5Br | Ethyl bromide | 6.254 | 7.280 | -1.026 |
| HCOOC2H5 | Ethyl formate | 5.858 | 6.880 | -1.022 |
| CH3COCH3 | Acetone | 5.249 | 6.270 | -1.020 |
| CH3Br | methyl bromide | 4.590 | 5.610 | -1.020 |
| C2H4 | Ethylene | 3.171 | 4.188 | -1.017 |
| C2H4 | Ethylene | 3.171 | 4.188 | -1.016 |
| OCS | Carbonyl sulfide | 4.074 | 5.090 | -1.016 |
| CF2Cl2 | difluorodichloromethane | 5.357 | 6.370 | -1.014 |
| N2H4 | Hydrazine | 2.448 | 3.460 | -1.012 |
| CH3OCH3 | Dimethyl ether | 4.150 | 5.160 | -1.010 |
| CH3Cl | Methyl chloride | 3.408 | 4.416 | -1.008 |
| CH3Cl | Methyl chloride | 3.408 | 4.416 | -1.008 |
| C2H5CN | ethyl cyanide | 5.239 | 6.240 | -1.001 |
| CH3CH2OH | Ethanol | 4.115 | 5.112 | -0.997 |
| SiH4 | Silane | 3.784 | 4.777 | -0.993 |
| SiH4 | Silane | 3.785 | 4.777 | -0.993 |
| C3H7OH | 1-Propanol | 5.691 | 6.670 | -0.979 |
| H2Se | Hydrogen selenide | 3.792 | 4.770 | -0.978 |
| SeF6 | Selenium hexafluoride | 4.361 | 5.320 | -0.959 |
| O3 | Ozone | 2.124 | 3.079 | -0.956 |
| AsH3 | Arsine | 4.542 | 5.468 | -0.926 |
| C2N2 | Cyanogen | 4.111 | 5.015 | -0.904 |
| CHONH2 | formamide | 3.176 | 4.080 | -0.903 |
| CHONH2 | formamide | 3.176 | 4.080 | -0.903 |
| C3H6O3 | 1,3,5-Trioxane | 6.120 | 7.020 | -0.900 |
| CH3SH | Methanethiol | 4.289 | 5.186 | -0.897 |
| CH3SH | Methanethiol | 4.290 | 5.186 | -0.897 |
| C2H4O | Ethylene oxide | 3.546 | 4.431 | -0.885 |
| CH3NO2 | Methane, nitro- | 3.922 | 4.800 | -0.878 |
| CH2CCH2 | allene | 4.820 | 5.690 | -0.870 |
| CF3Cl | Methane, chlorotrifluoro- | 3.802 | 4.650 | -0.848 |
| SO2 | Sulfur dioxide | 3.054 | 3.882 | -0.828 |
| SO2 | Sulfur dioxide | 3.056 | 3.882 | -0.826 |
| SO3 | Sulfur trioxide | 3.489 | 4.297 | -0.809 |
| HCl | Hydrogen chloride | 1.715 | 2.515 | -0.800 |
| HCl | Hydrogen chloride | 1.716 | 2.515 | -0.798 |
| PH3 | Phosphine | 3.457 | 4.237 | -0.779 |
| PH3 | Phosphine | 3.458 | 4.237 | -0.779 |
| C3H8 | Propane | 5.143 | 5.921 | -0.778 |
| C3H8 | Propane | 5.144 | 5.921 | -0.777 |
| B2H6 | Diborane | 4.342 | 5.115 | -0.773 |
| B2H6 | Diborane | 4.342 | 5.115 | -0.773 |
| CH3NH2 | methyl amine | 2.993 | 3.754 | -0.761 |
| CH3NH2 | methyl amine | 2.994 | 3.754 | -0.760 |
| CF3Br | Bromotrifluoromethane | 4.896 | 5.650 | -0.755 |
| NO2 | Nitrogen dioxide | 2.177 | 2.910 | -0.733 |
| NO2 | Nitrogen dioxide | 2.178 | 2.910 | -0.733 |
| C2H6 | Ethane | 3.501 | 4.226 | -0.725 |
| NH3 | Ammonia | 1.393 | 2.103 | -0.710 |
| NH3 | Ammonia | 1.393 | 2.103 | -0.710 |
| CH3OH | Methyl alcohol | 2.507 | 3.210 | -0.702 |
| CH3OH | Methyl alcohol | 2.507 | 3.210 | -0.702 |
| HCOOH | Formic acid | 2.618 | 3.319 | -0.701 |
| HCOOH | Formic acid | 2.618 | 3.319 | -0.701 |
| C2H6 | Ethane | 3.548 | 4.226 | -0.678 |
| C2H6 | Ethane | 3.549 | 4.226 | -0.677 |
| C2H6 | Ethane | 3.549 | 4.226 | -0.677 |
| H2CO | Formaldehyde | 2.101 | 2.770 | -0.669 |
| N2O | Nitrous oxide | 2.330 | 2.998 | -0.668 |
| H2CO | Formaldehyde | 2.102 | 2.770 | -0.668 |
| N2O | Nitrous oxide | 2.330 | 2.998 | -0.668 |
| Br2 | Bromine diatomic | 5.768 | 6.431 | -0.663 |
| CF3CHF2 | pentafluoroethane | 3.960 | 4.623 | -0.663 |
| F2SO | Thionyl Fluoride | 3.266 | 3.927 | -0.661 |
| HCN | Hydrogen cyanide | 1.935 | 2.593 | -0.659 |
| HBr | hydrogen bromide | 2.957 | 3.616 | -0.658 |
| HCN | Hydrogen cyanide | 1.935 | 2.593 | -0.658 |
| HCOOH | Formic acid | 2.665 | 3.319 | -0.654 |
| CH3CN | Acetonitrile | 3.628 | 4.280 | -0.651 |
| SF6 | Sulfur Hexafluoride | 3.851 | 4.490 | -0.639 |
| NF3 | Nitrogen trifluoride | 2.212 | 2.810 | -0.597 |
| CH2F2 | Methane, difluoro- | 2.182 | 2.761 | -0.579 |
| H2O | Water | 0.930 | 1.501 | -0.572 |
| H2O | Water | 0.930 | 1.501 | -0.571 |
| CH3CHO | Acetaldehyde | 3.714 | 4.278 | -0.564 |
| CHF3 | Methane, trifluoro- | 2.270 | 2.801 | -0.530 |
| GeF4 | Germanium tetrafluoride | 3.528 | 4.050 | -0.522 |
| CH4 | Methane | 1.962 | 2.448 | -0.486 |
| CH4 | Methane | 1.963 | 2.448 | -0.485 |
| CH3F | Methyl fluoride | 2.080 | 2.540 | -0.460 |
| CH3F | Methyl fluoride | 2.081 | 2.540 | -0.459 |
| BF3 | Borane, trifluoro- | 1.967 | 2.420 | -0.453 |
| CO2 | Carbon dioxide | 2.057 | 2.507 | -0.450 |
| CO2 | Carbon dioxide | 2.057 | 2.507 | -0.450 |
| O2 | Oxygen diatomic | 1.130 | 1.562 | -0.432 |
| NO | Nitric oxide | 1.282 | 1.698 | -0.416 |
| NO | Nitric oxide | 1.282 | 1.698 | -0.416 |
| H2 | Hydrogen diatomic | 0.376 | 0.787 | -0.411 |
| CO | Carbon monoxide | 1.547 | 1.953 | -0.406 |
| O2 | Oxygen diatomic | 1.189 | 1.562 | -0.373 |
| O2 | Oxygen diatomic | 1.190 | 1.562 | -0.372 |
| PF5 | Phosphorus pentafluoride | 3.309 | 3.650 | -0.340 |
| C3F6 | hexafluoropropene | 5.500 | 5.838 | -0.339 |
| N2 | Nitrogen diatomic | 1.402 | 1.710 | -0.309 |
| N2 | Nitrogen diatomic | 1.402 | 1.710 | -0.308 |
| N2 | Nitrogen diatomic | 1.402 | 1.710 | -0.308 |
| CO | Carbon monoxide | 1.709 | 1.953 | -0.244 |
| HF | Hydrogen fluoride | 0.563 | 0.800 | -0.237 |
| F2 | Fluorine diatomic | 0.958 | 1.160 | -0.202 |
| H2+ | Hydrogen cation | 0.310 | 0.469 | -0.160 |
| GeH4 | Germane | 4.680 | 4.770 | -0.090 |
| GeH4 | Germane | 4.682 | 4.770 | -0.088 |
| N2 | Nitrogen diatomic | 2.222 | 1.710 | 0.512 |
| C10H8 | Azulene | 16.591 | 15.520 | 1.071 |
| K | Potassium atom | 48.642 | 43.400 | 5.242 |
| CaO | Calcium monoxide | 11.192 | 2.841 | 8.352 |