|
III.G.11. |
Comparison of polarizabilities for B3PW91/6-31G**
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.153 | ||
| C60 | Buckminsterfullerene | 69.451 | 79.000 | -9.549 |
| NaLi | lithium sodium | 33.711 | 39.999 | -6.289 |
| NaLi | lithium sodium | 33.711 | 39.999 | -6.289 |
| SiH3Cl | chlorosilane | 4.512 | 9.113 | -4.601 |
| ClF3 | Chlorine trifluoride | 3.024 | 7.483 | -4.460 |
| C16H10 | Pyrene | 25.352 | 29.720 | -4.368 |
| ClF3 | Chlorine trifluoride | 3.543 | 7.483 | -3.940 |
| C6H5Br | bromobenzene | 10.881 | 14.700 | -3.819 |
| Li | Lithium atom | 20.575 | 24.330 | -3.755 |
| Li | Lithium atom | 20.575 | 24.330 | -3.755 |
| C14H10 | Anthracene | 22.973 | 26.700 | -3.727 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 14.161 | 17.886 | -3.725 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.280 | 10.000 | -3.720 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.348 | 10.000 | -3.652 |
| TiCl4 | Titanium tetrachloride | 11.419 | 15.001 | -3.582 |
| PBr3 | Phosphorus tribromide | 11.082 | 14.380 | -3.298 |
| C24H12 | Coronene | 39.479 | 42.499 | -3.020 |
| CSe2 | Carbon diselenide | 8.329 | 11.269 | -2.940 |
| CHBr3 | bromoform | 8.926 | 11.840 | -2.914 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.702 | 15.610 | -2.908 |
| GeCl4 | Germanium Tetrachloride | 9.608 | 12.490 | -2.883 |
| AsCl3 | Arsenous trichloride | 8.568 | 11.370 | -2.802 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | 7.489 | 10.260 | -2.771 |
| BCl3 | Borane, trichloro- | 5.969 | 8.700 | -2.731 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.162 | 8.881 | -2.719 |
| C10H8 | naphthalene | 14.731 | 17.400 | -2.669 |
| CCl3CHO | trichloroacetaldehyde | 7.867 | 10.500 | -2.634 |
| C10H22 | Decane | 16.530 | 19.100 | -2.570 |
| Cl2CS | Thiophosgene | 7.016 | 9.573 | -2.556 |
| CS2 | Carbon disulfide | 6.231 | 8.749 | -2.518 |
| C9H20 | Nonane | 14.864 | 17.370 | -2.506 |
| As4 | Arsenic tetramer | 14.884 | 17.293 | -2.409 |
| C6H5OCH3 | Anisole | 10.708 | 13.100 | -2.392 |
| C6H15N | triethylamine | 11.005 | 13.380 | -2.374 |
| HCCCl | Chloroacetylene | 3.736 | 6.070 | -2.334 |
| C6H5CHO | benzaldehyde | 10.484 | 12.800 | -2.316 |
| BBr3 | Boron tribromide | 9.044 | 11.351 | -2.307 |
| CH2Br2 | dibromomethane | 6.377 | 8.680 | -2.303 |
| CH2Br2 | dibromomethane | 6.377 | 8.680 | -2.303 |
| CH2Cl2 | Methylene chloride | 4.367 | 6.659 | -2.293 |
| C6H5CHCH2 | Styrene | 12.134 | 14.409 | -2.276 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.131 | 8.401 | -2.270 |
| CH3CHBrCH3 | i-propyl bromide | 7.355 | 9.600 | -2.245 |
| C2H3Br | vinyl bromide | 5.391 | 7.590 | -2.199 |
| C6H4Cl2 | 1,3-dichlorobenzene | 11.581 | 13.729 | -2.148 |
| CHFCl2 | fluorodichloromethane | 4.538 | 6.611 | -2.073 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5.935 | 8.000 | -2.065 |
| C6H5OH | phenol | 8.858 | 10.909 | -2.051 |
| C6H5Cl | chlorobenzene | 9.816 | 11.861 | -2.045 |
| C8H18 | Octane | 13.205 | 15.239 | -2.035 |
| BeH2 | beryllium dihydride | 2.331 | 4.340 | -2.009 |
| C6H5F | Fluorobenzene | 8.221 | 10.200 | -1.979 |
| Si2H6 | disilane | 7.435 | 9.410 | -1.975 |
| C6H12 | hex-1-ene | 9.697 | 11.650 | -1.953 |
| Cl2 | Chlorine diatomic | 2.684 | 4.610 | -1.926 |
| C6H12 | Cyclohexane | 9.086 | 11.000 | -1.914 |
| C2H6O2S | Dimethyl sulfone | 6.507 | 8.401 | -1.893 |
| C6H4O2 | parabenzoquinone | 9.360 | 11.229 | -1.870 |
| C6H5CH3 | toluene | 9.998 | 11.861 | -1.863 |
| CH3SCH3 | Dimethyl sulfide | 5.690 | 7.550 | -1.860 |
| C4H5N | Pyrrole | 6.096 | 7.940 | -1.844 |
| C7H16 | heptane | 11.550 | 13.371 | -1.820 |
| C2H4S | Thiirane | 5.103 | 6.910 | -1.807 |
| C6H10O | cyclohexanone | 9.263 | 11.061 | -1.797 |
| P | Phosphorus atom | 1.835 | 3.630 | -1.795 |
| C10H16 | adamantane | 14.143 | 15.930 | -1.787 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.716 | 6.499 | -1.784 |
| C3H7OC3H7 | di-n-propyl ether | 10.444 | 12.219 | -1.776 |
| CH3CH2SH | ethanethiol | 5.608 | 7.380 | -1.772 |
| CF2Cl2 | difluorodichloromethane | 4.610 | 6.370 | -1.761 |
| N2O4 | Dinitrogen tetroxide | 4.739 | 6.495 | -1.756 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 4.749 | 6.499 | -1.750 |
| C12H10 | biphenyl | 17.904 | 19.640 | -1.737 |
| CH3CH2SH | ethanethiol | 5.644 | 7.380 | -1.735 |
| Br2 | Bromine diatomic | 4.704 | 6.431 | -1.727 |
| Br2 | Bromine diatomic | 4.704 | 6.431 | -1.727 |
| C2H8N2 | Ethylenediamine | 5.473 | 7.200 | -1.727 |
| C5H10O | 3-Pentanone | 8.217 | 9.930 | -1.713 |
| CH2CHCH2CH2CH3 | 1-pentene | 7.942 | 9.650 | -1.708 |
| CHCCH2CH3 | 1-Butyne | 5.702 | 7.410 | -1.708 |
| H2Se | Hydrogen selenide | 3.063 | 4.770 | -1.707 |
| H2Se | Hydrogen selenide | 3.063 | 4.770 | -1.707 |
| CH3CH2CH2Br | n-propyl bromide | 7.364 | 9.070 | -1.706 |
| CH2ClCH2OH | 2-Chloroethanol | 5.176 | 6.880 | -1.704 |
| CH3CH2CH2CN | Butanenitrile | 6.701 | 8.400 | -1.699 |
| C4H4O | Furan | 5.533 | 7.230 | -1.697 |
| BrCN | Cyanogen bromide | 4.127 | 5.824 | -1.696 |
| BrCN | Cyanogen bromide | 4.127 | 5.824 | -1.696 |
| C3H7OC3H7 | di-n-propyl ether | 10.545 | 12.219 | -1.674 |
| C3H8O2 | Methane, dimethoxy- | 6.028 | 7.700 | -1.672 |
| C5H11N | Piperidine | 8.666 | 10.320 | -1.653 |
| CH3Br | methyl bromide | 3.967 | 5.610 | -1.643 |
| CH3Br | methyl bromide | 3.967 | 5.610 | -1.643 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.068 | 7.700 | -1.631 |
| C5H8O | Cyclopentanone | 7.629 | 9.250 | -1.621 |
| C4H10O | Methyl propyl ether | 7.249 | 8.860 | -1.610 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.040 | 9.650 | -1.609 |
| C5H11N | Piperidine | 8.722 | 10.320 | -1.598 |
| C2H5Br | Ethyl bromide | 5.685 | 7.280 | -1.595 |
| C2H5Br | Ethyl bromide | 5.685 | 7.280 | -1.595 |
| C5H10 | Cyclopentane | 7.585 | 9.170 | -1.585 |
| C3H4N2 | 1H-Imidazole | 5.525 | 7.090 | -1.565 |
| CH3COCH2CH3 | 2-Butanone | 6.646 | 8.190 | -1.544 |
| AsH3 | Arsine | 3.940 | 5.468 | -1.528 |
| AsH3 | Arsine | 3.940 | 5.468 | -1.528 |
| CH3CCH | propyne | 4.040 | 5.550 | -1.510 |
| C4H6O2 | 2,3-Butanedione | 6.692 | 8.201 | -1.509 |
| CH2CHCHO | Acrolein | 4.872 | 6.379 | -1.508 |
| C3H8O2 | Methane, dimethoxy- | 6.211 | 7.700 | -1.488 |
| C4H2 | Diacetylene | 5.335 | 6.811 | -1.476 |
| C4H2 | Diacetylene | 5.335 | 6.811 | -1.476 |
| C3H7NO | dimethylformamide | 6.345 | 7.809 | -1.464 |
| C3H7NO | dimethylformamide | 6.345 | 7.809 | -1.464 |
| CH3CH2COOH | Propanoic Acid | 5.502 | 6.960 | -1.459 |
| CF3Br | Bromotrifluoromethane | 4.205 | 5.650 | -1.446 |
| CF3Br | Bromotrifluoromethane | 4.205 | 5.650 | -1.446 |
| CH2CHCH2CH3 | 1-Butene | 6.387 | 7.830 | -1.443 |
| CH2CHCH2CH3 | 1-Butene | 6.387 | 7.830 | -1.443 |
| H2S | Hydrogen sulfide | 2.203 | 3.631 | -1.428 |
| C4H10O | 1-Butanol | 7.149 | 8.570 | -1.421 |
| C6H5CN | phenyl cyanide | 10.560 | 11.981 | -1.421 |
| OCS | Carbonyl sulfide | 3.672 | 5.090 | -1.418 |
| CH3CH2CH2CH3 | Butane | 6.610 | 8.020 | -1.409 |
| CH3Cl | Methyl chloride | 3.007 | 4.416 | -1.409 |
| C3F8 | perfluoropropane | 5.120 | 6.525 | -1.404 |
| HBr | hydrogen bromide | 2.212 | 3.616 | -1.403 |
| HBr | hydrogen bromide | 2.212 | 3.616 | -1.403 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.647 | 8.049 | -1.402 |
| CF3Cl | Methane, chlorotrifluoro- | 3.252 | 4.650 | -1.398 |
| C4H8O2 | Ethyl acetate | 7.233 | 8.620 | -1.387 |
| CH3CH(CH3)CH3 | Isobutane | 6.627 | 8.009 | -1.382 |
| SiH4 | Silane | 3.410 | 4.777 | -1.368 |
| CH2CHCHO | Acrolein | 5.018 | 6.379 | -1.361 |
| CH2CHCHO | Acrolein | 5.019 | 6.379 | -1.361 |
| CH2FCl | fluorochloromethane | 3.149 | 4.509 | -1.360 |
| CH3CH2CH2CH3 | Butane | 6.660 | 8.020 | -1.360 |
| C3H7ONO | Propyl nitrite | 7.152 | 8.500 | -1.348 |
| Cl | Chlorine atom | 0.832 | 2.180 | -1.348 |
| Cl | Chlorine atom | 0.832 | 2.180 | -1.348 |
| CH2CO | Ketene | 3.059 | 4.400 | -1.341 |
| C3H7ONO | Propyl nitrite | 7.227 | 8.500 | -1.273 |
| C3H5Cl | 1-Propene, 3-chloro- | 6.144 | 7.400 | -1.256 |
| CH2CHCH3 | Propene | 4.734 | 5.990 | -1.255 |
| CH3CH2CHO | Propanal | 5.104 | 6.350 | -1.246 |
| CH3SH | Methanethiol | 3.945 | 5.186 | -1.241 |
| HCl | Hydrogen chloride | 1.274 | 2.515 | -1.241 |
| HCl | Hydrogen chloride | 1.275 | 2.515 | -1.240 |
| HCOOC2H5 | Ethyl formate | 5.647 | 6.880 | -1.233 |
| SeF6 | Selenium hexafluoride | 4.112 | 5.320 | -1.208 |
| CHF2Cl | difluorochloromethane | 3.232 | 4.440 | -1.207 |
| N2H4 | Hydrazine | 2.274 | 3.460 | -1.186 |
| C2H4 | Ethylene | 3.004 | 4.188 | -1.184 |
| C2H5CN | ethyl cyanide | 5.057 | 6.240 | -1.183 |
| C3H6O3 | 1,3,5-Trioxane | 5.863 | 7.020 | -1.156 |
| O3 | Ozone | 1.937 | 3.079 | -1.142 |
| C2N2 | Cyanogen | 3.878 | 5.015 | -1.136 |
| C3H7OH | 1-Propanol | 5.535 | 6.670 | -1.134 |
| PH3 | Phosphine | 3.108 | 4.237 | -1.129 |
| C3H7OH | 1-Propanol | 5.543 | 6.670 | -1.127 |
| CH2CCH2 | allene | 4.574 | 5.690 | -1.116 |
| CHONH2 | formamide | 2.968 | 4.080 | -1.112 |
| CHONH2 | formamide | 2.968 | 4.080 | -1.112 |
| C2F6 | hexafluoroethane | 3.558 | 4.668 | -1.110 |
| CF3CHF2 | pentafluoroethane | 3.533 | 4.623 | -1.091 |
| CH3NO2 | Methane, nitro- | 3.721 | 4.800 | -1.078 |
| CH3NO2 | Methane, nitro- | 3.722 | 4.800 | -1.077 |
| Ar | Argon atom | 0.605 | 1.664 | -1.059 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.507 | 4.549 | -1.042 |
| SO2 | Sulfur dioxide | 2.865 | 3.882 | -1.017 |
| C2H4O | Ethylene oxide | 3.425 | 4.431 | -1.006 |
| B | Boron atom | 2.025 | 3.030 | -1.005 |
| SO3 | Sulfur trioxide | 3.338 | 4.297 | -0.959 |
| SF6 | Sulfur Hexafluoride | 3.539 | 4.490 | -0.951 |
| SF6 | Sulfur Hexafluoride | 3.539 | 4.490 | -0.951 |
| NO2 | Nitrogen dioxide | 1.981 | 2.910 | -0.929 |
| F2SO | Thionyl Fluoride | 3.021 | 3.927 | -0.906 |
| N2O | Nitrous oxide | 2.104 | 2.998 | -0.894 |
| HCOOH | Formic acid | 2.429 | 3.319 | -0.890 |
| B2H6 | Diborane | 4.225 | 5.115 | -0.890 |
| CH3NH2 | methyl amine | 2.877 | 3.754 | -0.877 |
| CH3NH2 | methyl amine | 2.877 | 3.754 | -0.877 |
| CH3NH2 | methyl amine | 2.877 | 3.754 | -0.877 |
| C3H8 | Propane | 5.061 | 5.921 | -0.861 |
| GeF4 | Germanium tetrafluoride | 3.194 | 4.050 | -0.856 |
| C3F6 | hexafluoropropene | 4.983 | 5.838 | -0.856 |
| GeF4 | Germanium tetrafluoride | 3.195 | 4.050 | -0.854 |
| NH3 | Ammonia | 1.256 | 2.103 | -0.846 |
| HCOOH | Formic acid | 2.477 | 3.319 | -0.842 |
| CH3OH | Methyl alcohol | 2.372 | 3.210 | -0.838 |
| NF3 | Nitrogen trifluoride | 1.973 | 2.810 | -0.837 |
| HCN | Hydrogen cyanide | 1.764 | 2.593 | -0.830 |
| CH3CN | Acetonitrile | 3.452 | 4.280 | -0.828 |
| C2H6 | Ethane | 3.406 | 4.226 | -0.821 |
| CHF3 | Methane, trifluoro- | 1.995 | 2.801 | -0.805 |
| H2CO | Formaldehyde | 1.972 | 2.770 | -0.798 |
| CH2F2 | Methane, difluoro- | 1.973 | 2.761 | -0.787 |
| C | Carbon atom | 1.008 | 1.760 | -0.752 |
| C | Carbon atom | 1.008 | 1.760 | -0.752 |
| C2H6 | Ethane | 3.478 | 4.226 | -0.748 |
| H2O | Water | 0.781 | 1.501 | -0.721 |
| H2O | Water | 0.781 | 1.501 | -0.720 |
| C3H2N2 | Malononitrile | 5.079 | 5.790 | -0.711 |
| CH3CHO | Acetaldehyde | 3.574 | 4.278 | -0.704 |
| CH3CHO | Acetaldehyde | 3.574 | 4.278 | -0.704 |
| PF5 | Phosphorus pentafluoride | 2.962 | 3.650 | -0.688 |
| CO2 | Carbon dioxide | 1.852 | 2.507 | -0.655 |
| C2H5F | fluoroethane | 3.509 | 4.164 | -0.655 |
| H | Hydrogen atom | 0.039 | 0.667 | -0.627 |
| H | Hydrogen atom | 0.039 | 0.667 | -0.627 |
| CH3F | Methyl fluoride | 1.941 | 2.540 | -0.599 |
| N | Nitrogen atom | 0.503 | 1.100 | -0.597 |
| O2 | Oxygen diatomic | 0.967 | 1.562 | -0.595 |
| FCN | Cyanogen fluoride | 1.968 | 2.550 | -0.582 |
| NO | Nitric oxide | 1.130 | 1.698 | -0.568 |
| CH4 | Methane | 1.889 | 2.448 | -0.559 |
| GeH4 | Germane | 4.212 | 4.770 | -0.559 |
| CO | Carbon monoxide | 1.420 | 1.953 | -0.533 |
| O2 | Oxygen diatomic | 1.035 | 1.562 | -0.527 |
| N | Nitrogen atom | 0.607 | 1.100 | -0.493 |
| O | Oxygen atom | 0.354 | 0.802 | -0.448 |
| B3N3H6 | borazine | 7.554 | 8.000 | -0.447 |
| N2 | Nitrogen diatomic | 1.273 | 1.710 | -0.437 |
| N2 | Nitrogen diatomic | 1.273 | 1.710 | -0.437 |
| HD | Deuterium hydride | 0.377 | 0.791 | -0.414 |
| H2 | Hydrogen diatomic | 0.377 | 0.787 | -0.411 |
| D2 | Deuterium diatomic | 0.377 | 0.783 | -0.406 |
| F2 | Fluorine diatomic | 0.777 | 1.160 | -0.383 |
| CO | Carbon monoxide | 1.573 | 1.953 | -0.380 |
| HF | Hydrogen fluoride | 0.424 | 0.800 | -0.376 |
| 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 | 5.429 | 5.600 | -0.171 |
| Be | Beryllium atom | 5.429 | 5.600 | -0.171 |
| H2+ | Hydrogen cation | 0.310 | 0.469 | -0.160 |
| H2+ | Hydrogen cation | 0.310 | 0.469 | -0.160 |
| He | Helium atom | 0.058 | 0.208 | -0.151 |
| N2 | Nitrogen diatomic | 1.794 | 1.710 | 0.084 |
| Na | Sodium atom | 24.258 | 24.110 | 0.148 |
| C10H8 | Azulene | 16.148 | 15.520 | 0.628 |
| CaO | Calcium monoxide | 12.392 | 2.841 | 9.551 |
| CaO | Calcium monoxide | 12.392 | 2.841 | 9.551 |