|
III.G.11. |
Comparison of polarizabilities for LSDA/6-311G**
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.886 | ||
| NaLi | lithium sodium | 31.098 | 39.999 | -8.901 |
| NaLi | lithium sodium | 31.098 | 39.999 | -8.901 |
| C60 | Buckminsterfullerene | 73.811 | 79.000 | -5.189 |
| ClF3 | Chlorine trifluoride | 3.020 | 7.483 | -4.464 |
| ClF3 | Chlorine trifluoride | 3.497 | 7.483 | -3.987 |
| SiH3Cl | chlorosilane | 5.259 | 9.113 | -3.855 |
| PBr3 | Phosphorus tribromide | 11.191 | 14.380 | -3.189 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 6.969 | 10.000 | -3.031 |
| CH2ClCH2CH3 | Propane, 1-chloro- | 7.015 | 10.000 | -2.985 |
| CSe2 | Carbon diselenide | 8.657 | 11.269 | -2.613 |
| C16H10 | Pyrene | 27.163 | 29.720 | -2.557 |
| PCl3 | Phosphorus trichloride | 8.156 | 10.634 | -2.478 |
| CH2Br2 | dibromomethane | 6.208 | 8.680 | -2.472 |
| AsCl3 | Arsenous trichloride | 9.037 | 11.370 | -2.333 |
| Br2 | Bromine diatomic | 4.165 | 6.431 | -2.266 |
| Br2 | Bromine diatomic | 4.165 | 6.431 | -2.266 |
| Cl2CS | Thiophosgene | 7.414 | 9.573 | -2.159 |
| BBr3 | Boron tribromide | 9.272 | 11.351 | -2.079 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.807 | 8.881 | -2.074 |
| BCl3 | Borane, trichloro- | 6.648 | 8.700 | -2.052 |
| Cl2 | Chlorine diatomic | 2.587 | 4.610 | -2.023 |
| Cl2 | Chlorine diatomic | 2.587 | 4.610 | -2.023 |
| C2H3Br | vinyl bromide | 5.580 | 7.590 | -2.010 |
| HCCCl | Chloroacetylene | 4.061 | 6.070 | -2.008 |
| SiCl4 | Silane, tetrachloro- | 9.279 | 11.269 | -1.990 |
| GeCl4 | Germanium Tetrachloride | 10.518 | 12.490 | -1.972 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.008 | 17.886 | -1.878 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.537 | 8.401 | -1.864 |
| N2O4 | Dinitrogen tetroxide | 4.717 | 6.495 | -1.778 |
| BrCN | Cyanogen bromide | 4.087 | 5.824 | -1.737 |
| BrCN | Cyanogen bromide | 4.087 | 5.824 | -1.737 |
| CH3Br | methyl bromide | 3.882 | 5.610 | -1.728 |
| As4 | Arsenic tetramer | 15.625 | 17.293 | -1.668 |
| CF3Br | Bromotrifluoromethane | 4.023 | 5.650 | -1.628 |
| HBr | hydrogen bromide | 1.996 | 3.616 | -1.619 |
| HBr | hydrogen bromide | 1.996 | 3.616 | -1.619 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.449 | 8.000 | -1.551 |
| BeH2 | beryllium dihydride | 2.811 | 4.340 | -1.530 |
| BeH2 | beryllium dihydride | 2.813 | 4.340 | -1.528 |
| C2H4S | Thiirane | 5.414 | 6.910 | -1.496 |
| C2H4S | Thiirane | 5.414 | 6.910 | -1.496 |
| H2Se | Hydrogen selenide | 3.281 | 4.770 | -1.489 |
| H2Se | Hydrogen selenide | 3.281 | 4.770 | -1.489 |
| OCS | Carbonyl sulfide | 3.666 | 5.090 | -1.424 |
| PF3 | Phosphorus trifluoride | 2.992 | 4.414 | -1.423 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.080 | 6.499 | -1.419 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.130 | 6.499 | -1.369 |
| CH3SCH3 | Dimethyl sulfide | 6.187 | 7.550 | -1.363 |
| C2H5Br | Ethyl bromide | 5.945 | 7.280 | -1.336 |
| C6H5F | Fluorobenzene | 8.878 | 10.200 | -1.322 |
| C5H11Cl | Pentane, 1-chloro- | 10.699 | 12.000 | -1.301 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 14.312 | 15.610 | -1.298 |
| C2H6O2S | Dimethyl sulfone | 7.139 | 8.401 | -1.262 |
| CH3Cl | Methyl chloride | 3.166 | 4.416 | -1.250 |
| CH2FCl | fluorochloromethane | 3.269 | 4.509 | -1.240 |
| O3 | Ozone | 1.842 | 3.079 | -1.238 |
| O3 | Ozone | 1.842 | 3.079 | -1.238 |
| CH2ClCH2OH | 2-Chloroethanol | 5.651 | 6.880 | -1.230 |
| C4H5N | Pyrrole | 6.723 | 7.940 | -1.217 |
| H2S | Hydrogen sulfide | 2.416 | 3.631 | -1.215 |
| H2S | Hydrogen sulfide | 2.416 | 3.631 | -1.215 |
| C6H4Cl2 | 1,3-dichlorobenzene | 12.536 | 13.729 | -1.193 |
| CH3CH2SH | ethanethiol | 6.217 | 7.380 | -1.163 |
| HCl | Hydrogen chloride | 1.359 | 2.515 | -1.156 |
| HCl | Hydrogen chloride | 1.359 | 2.515 | -1.156 |
| CH2CO | Ketene | 3.330 | 4.400 | -1.070 |
| SF6 | Sulfur Hexafluoride | 3.427 | 4.490 | -1.063 |
| SF6 | Sulfur Hexafluoride | 3.427 | 4.490 | -1.063 |
| CH3CH2CH2CN | Butanenitrile | 7.346 | 8.400 | -1.054 |
| CH3CCH | propyne | 4.501 | 5.550 | -1.049 |
| CHCCH2CH3 | 1-Butyne | 6.366 | 7.410 | -1.044 |
| CH3CH2SH | ethanethiol | 6.340 | 7.380 | -1.040 |
| CF3CHF2 | pentafluoroethane | 3.589 | 4.623 | -1.035 |
| C3H4N2 | 1H-Imidazole | 6.073 | 7.090 | -1.017 |
| SO2 | Sulfur dioxide | 2.902 | 3.882 | -0.980 |
| AsH3 | Arsine | 4.495 | 5.468 | -0.973 |
| NO2 | Nitrogen dioxide | 1.943 | 2.910 | -0.967 |
| NO2 | Nitrogen dioxide | 1.943 | 2.910 | -0.967 |
| C5H12 | Propane, 2,2-dimethyl- | 9.287 | 10.240 | -0.952 |
| C4H4O2 | 2-Oxetanone, 4-methylene- | 7.051 | 8.000 | -0.950 |
| SeF6 | Selenium hexafluoride | 4.372 | 5.320 | -0.948 |
| CF3CH2F | 1,1,1,2-tetrafluoroethane | 3.610 | 4.549 | -0.939 |
| NF3 | Nitrogen trifluoride | 1.884 | 2.810 | -0.926 |
| C2N2 | Cyanogen | 4.090 | 5.015 | -0.925 |
| C2N2 | Cyanogen | 4.090 | 5.015 | -0.925 |
| CH3SH | Methanethiol | 4.273 | 5.186 | -0.914 |
| CH3CH2COOH | Propanoic Acid | 6.063 | 6.960 | -0.897 |
| CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | 8.995 | 9.879 | -0.884 |
| C5H8O | Cyclopentanone | 8.374 | 9.250 | -0.876 |
| C4H6O2 | 2,3-Butanedione | 7.325 | 8.201 | -0.875 |
| C4H6O2 | 2,3-Butanedione | 7.326 | 8.201 | -0.875 |
| P4 | Phosphorus tetramer | 12.720 | 13.589 | -0.869 |
| C4H2 | Diacetylene | 5.942 | 6.811 | -0.869 |
| C4H2 | Diacetylene | 5.942 | 6.811 | -0.869 |
| F2SO | Thionyl Fluoride | 3.064 | 3.927 | -0.862 |
| SO3 | Sulfur trioxide | 3.435 | 4.297 | -0.862 |
| C4H6O2 | 2,3-Butanedione | 7.341 | 8.201 | -0.859 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.851 | 7.700 | -0.849 |
| N2O | Nitrous oxide | 2.152 | 2.998 | -0.846 |
| N2O | Nitrous oxide | 2.152 | 2.998 | -0.846 |
| C6H12 | hex-1-ene | 10.822 | 11.650 | -0.828 |
| C6H10 | 1-Hexyne | 10.079 | 10.900 | -0.821 |
| SiF4 | Silicon tetrafluoride | 2.502 | 3.319 | -0.817 |
| C6H15N | triethylamine | 12.567 | 13.380 | -0.812 |
| C5H10 | 2-Pentene, (E)- | 9.030 | 9.839 | -0.809 |
| CH3CCCH3 | 2-Butyne | 6.686 | 7.480 | -0.794 |
| CHOCHCHCH3 | 2-Butenal | 7.717 | 8.500 | -0.783 |
| GeF4 | Germanium tetrafluoride | 3.267 | 4.050 | -0.783 |
| C9H20 | Nonane | 16.601 | 17.370 | -0.769 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.645 | 4.400 | -0.754 |
| C4H10O | Methyl propyl ether | 8.106 | 8.860 | -0.754 |
| C3F6 | hexafluoropropene | 5.086 | 5.838 | -0.753 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 7.300 | 8.049 | -0.750 |
| PF5 | Phosphorus pentafluoride | 2.904 | 3.650 | -0.746 |
| CHONH2 | formamide | 3.342 | 4.080 | -0.738 |
| CHONH2 | formamide | 3.342 | 4.080 | -0.737 |
| CH2CHCH2CH3 | 1-Butene | 7.134 | 7.830 | -0.696 |
| C5H12O | Propane, 1-ethoxy- | 9.996 | 10.680 | -0.684 |
| HCN | Hydrogen cyanide | 1.918 | 2.593 | -0.676 |
| C3H7ONO | Propyl nitrite | 7.832 | 8.500 | -0.668 |
| C4H8O2 | Ethyl acetate | 7.961 | 8.620 | -0.659 |
| HCOOH | Formic acid | 2.660 | 3.319 | -0.659 |
| NH3 | Ammonia | 1.445 | 2.103 | -0.658 |
| NH3 | Ammonia | 1.445 | 2.103 | -0.658 |
| CH2CCH2 | allene | 5.037 | 5.690 | -0.653 |
| CH2CCH2 | allene | 5.037 | 5.690 | -0.653 |
| C10H22 | Decane | 18.454 | 19.100 | -0.646 |
| H2CO | Formaldehyde | 2.134 | 2.770 | -0.635 |
| BF3 | Borane, trifluoro- | 1.789 | 2.420 | -0.631 |
| C3H6O3 | 1,3,5-Trioxane | 6.392 | 7.020 | -0.628 |
| O2 | Oxygen diatomic | 0.951 | 1.562 | -0.611 |
| O2 | Oxygen diatomic | 0.951 | 1.562 | -0.611 |
| CH3OH | Methyl alcohol | 2.599 | 3.210 | -0.611 |
| C4H5N | (E)-2-Butenenitrile | 7.591 | 8.201 | -0.610 |
| H2O | Water | 0.893 | 1.501 | -0.608 |
| H2O | Water | 0.893 | 1.501 | -0.608 |
| HCOOH | Formic acid | 2.715 | 3.319 | -0.605 |
| C3H7ONO | Propyl nitrite | 7.910 | 8.500 | -0.589 |
| C4H10O | 1-Butanol | 7.982 | 8.570 | -0.588 |
| NO | Nitric oxide | 1.114 | 1.698 | -0.584 |
| NO | Nitric oxide | 1.114 | 1.698 | -0.584 |
| Si2H6 | disilane | 8.832 | 9.410 | -0.578 |
| Si2H6 | disilane | 8.832 | 9.410 | -0.578 |
| SiH4 | Silane | 4.201 | 4.777 | -0.576 |
| SiH4 | Silane | 4.201 | 4.777 | -0.576 |
| CH3CHCHCH3 | 2-Butene, (E)- | 7.312 | 7.880 | -0.568 |
| C4H10O | 2-Butanol, (.+/-.)- | 8.011 | 8.570 | -0.558 |
| CH3CH2CH2CH3 | Butane | 7.475 | 8.020 | -0.544 |
| F2 | Fluorine diatomic | 0.626 | 1.160 | -0.535 |
| F2 | Fluorine diatomic | 0.626 | 1.160 | -0.535 |
| CH3CN | Acetonitrile | 3.746 | 4.280 | -0.534 |
| PH3 | Phosphine | 3.710 | 4.237 | -0.526 |
| PH3 | Phosphine | 3.710 | 4.237 | -0.526 |
| C3H7OC3H7 | di-n-propyl ether | 11.695 | 12.219 | -0.524 |
| C5H9N | Propanenitrile, 2,2-dimethyl- | 9.077 | 9.591 | -0.513 |
| FCN | Cyanogen fluoride | 2.059 | 2.550 | -0.491 |
| CH3F | Methyl fluoride | 2.054 | 2.540 | -0.486 |
| CH3F | Methyl fluoride | 2.054 | 2.540 | -0.486 |
| C2H6 | Ethane | 3.792 | 4.226 | -0.434 |
| C3H7OC3H7 | di-n-propyl ether | 11.799 | 12.219 | -0.420 |
| N2 | Nitrogen diatomic | 1.299 | 1.710 | -0.411 |
| N2 | Nitrogen diatomic | 1.299 | 1.710 | -0.411 |
| N2 | Nitrogen diatomic | 1.299 | 1.710 | -0.411 |
| CO | Carbon monoxide | 1.543 | 1.953 | -0.410 |
| CO | Carbon monoxide | 1.543 | 1.953 | -0.410 |
| HF | Hydrogen fluoride | 0.416 | 0.800 | -0.385 |
| HF | Hydrogen fluoride | 0.416 | 0.800 | -0.385 |
| C2H6 | Ethane | 3.876 | 4.226 | -0.350 |
| HD | Deuterium hydride | 0.480 | 0.791 | -0.311 |
| H2 | Hydrogen diatomic | 0.480 | 0.787 | -0.308 |
| H2 | Hydrogen diatomic | 0.480 | 0.787 | -0.308 |
| D2 | Deuterium diatomic | 0.480 | 0.783 | -0.303 |
| CH3CHO | Acetaldehyde | 4.006 | 4.278 | -0.272 |
| C24H12 | Coronene | 42.239 | 42.499 | -0.261 |
| B2H6 | Diborane | 4.859 | 5.115 | -0.257 |
| B2H6 | Diborane | 4.859 | 5.115 | -0.257 |
| C3H8 | Propane | 5.686 | 5.921 | -0.236 |
| H2+ | Hydrogen cation | 0.360 | 0.469 | -0.110 |
| H2+ | Hydrogen cation | 0.360 | 0.469 | -0.110 |
| GeH4 | Germane | 4.784 | 4.770 | 0.014 |
| B3N3H6 | borazine | 8.575 | 8.000 | 0.575 |
| Be | Beryllium atom | 6.267 | 5.600 | 0.667 |
| Be | Beryllium atom | 6.267 | 5.600 | 0.667 |
| C10H8 | Azulene | 17.250 | 15.520 | 1.730 |
| CaO | Calcium monoxide | 6.288 | 2.841 | 3.448 |
| CaO | Calcium monoxide | 6.288 | 2.841 | 3.448 |
| MgO | magnesium oxide | 6.449 | 1.750 | 4.699 |