|
III.G.11. |
Comparison of polarizabilities for M06-2X/6-31G(2df,p)
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| C4H8O2 | Butanoic acid | 7.344 | ||
| K | Potassium atom | 31.892 | 43.400 | -11.508 |
| NaLi | lithium sodium | 30.163 | 39.999 | -9.836 |
| C60 | Buckminsterfullerene | 69.739 | 79.000 | -9.261 |
| C16H10 | Pyrene | 25.370 | 29.720 | -4.350 |
| ClF3 | Chlorine trifluoride | 3.272 | 7.483 | -4.211 |
| SiH3Cl | chlorosilane | 5.038 | 9.113 | -4.076 |
| SiH3Cl | chlorosilane | 5.082 | 9.113 | -4.032 |
| ClF3 | Chlorine trifluoride | 3.823 | 7.483 | -3.660 |
| C24H12 | Coronene | 39.159 | 42.499 | -3.340 |
| (CH3)3CC(CH3)3 | tetramethylbutane | 12.890 | 15.610 | -2.719 |
| CH2CHCHCH2 | 1,3-Butadiene | 6.302 | 8.881 | -2.578 |
| C10H8 | naphthalene | 14.983 | 17.400 | -2.416 |
| C10H22 | Decane | 16.704 | 19.100 | -2.395 |
| C9H20 | Nonane | 15.089 | 17.370 | -2.281 |
| C6H15N | triethylamine | 11.155 | 13.380 | -2.225 |
| PBr3 | Phosphorus tribromide | 12.164 | 14.380 | -2.216 |
| PBr3 | Phosphorus tribromide | 12.164 | 14.380 | -2.216 |
| C6H5CHO | benzaldehyde | 10.724 | 12.800 | -2.077 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.823 | 17.886 | -2.063 |
| PCl3 | Phosphorus trichloride | 8.607 | 10.634 | -2.026 |
| As4 | Arsenic tetramer | 15.268 | 17.293 | -2.026 |
| BCl3 | Borane, trichloro- | 6.704 | 8.700 | -1.996 |
| CSe2 | Carbon diselenide | 9.287 | 11.269 | -1.983 |
| AsCl3 | Arsenous trichloride | 9.436 | 11.370 | -1.934 |
| BeH2 | beryllium dihydride | 2.448 | 4.340 | -1.893 |
| CS2 | Carbon disulfide | 6.861 | 8.749 | -1.888 |
| CHBr3 | bromoform | 9.988 | 11.840 | -1.852 |
| CCl3CHO | trichloroacetaldehyde | 8.670 | 10.500 | -1.830 |
| GeCl4 | Germanium Tetrachloride | 10.671 | 12.490 | -1.819 |
| HCCCl | Chloroacetylene | 4.251 | 6.070 | -1.819 |
| HCCCl | Chloroacetylene | 4.251 | 6.070 | -1.819 |
| CH3CHBrCH3 | i-propyl bromide | 7.809 | 9.600 | -1.791 |
| C6H12 | hex-1-ene | 9.887 | 11.650 | -1.763 |
| C2H6O2S | Dimethyl sulfone | 6.643 | 8.401 | -1.757 |
| Cl2CS | Thiophosgene | 7.834 | 9.573 | -1.738 |
| C2H3Br | vinyl bromide | 5.959 | 7.590 | -1.631 |
| CH2Cl2 | Methylene chloride | 5.058 | 6.659 | -1.602 |
| C4H5N | Pyrrole | 6.344 | 7.940 | -1.596 |
| C3H7OC3H7 | di-n-propyl ether | 10.630 | 12.219 | -1.589 |
| CH3CH2CH2CN | Butanenitrile | 6.834 | 8.400 | -1.566 |
| CH3CH(NH2)CH3 | 2-Propanamine | 6.215 | 7.769 | -1.554 |
| Si2H6 | disilane | 7.857 | 9.410 | -1.553 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.106 | 9.650 | -1.544 |
| CH2Cl2 | Methylene chloride | 5.116 | 6.659 | -1.544 |
| C5H10O | 3-Pentanone | 8.394 | 9.930 | -1.535 |
| CCl4 | Carbon tetrachloride | 8.469 | 10.002 | -1.533 |
| CH3CH(CH3)CH3 | Isobutane | 6.477 | 8.009 | -1.533 |
| C2H3Cl | Ethene, chloro- | 4.881 | 6.410 | -1.529 |
| CHCl2CHF2 | 1,1-dichloro-2,2-difluoroethane | 6.889 | 8.401 | -1.512 |
| CHCCH2CH3 | 1-Butyne | 5.906 | 7.410 | -1.504 |
| NH2CH2CH2CH3 | 1-Propanamine | 6.203 | 7.700 | -1.497 |
| CH3SCH3 | Dimethyl sulfide | 6.055 | 7.550 | -1.495 |
| C6H6 | Benzene | 8.467 | 9.959 | -1.493 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 6.538 | 8.030 | -1.492 |
| C3H7OC3H7 | di-n-propyl ether | 10.736 | 12.219 | -1.483 |
| CH3SCH3 | Dimethyl sulfide | 6.072 | 7.550 | -1.478 |
| CH3CH2Cl | Ethyl chloride | 5.114 | 6.590 | -1.476 |
| C5H8O | Cyclopentanone | 7.781 | 9.250 | -1.468 |
| C2H4S | Thiirane | 5.458 | 6.910 | -1.452 |
| C4H10O | Methyl propyl ether | 7.411 | 8.860 | -1.449 |
| C4H4O | Furan | 5.785 | 7.230 | -1.445 |
| CH3SOCH3 | Dimethyl sulfoxide | 6.546 | 7.969 | -1.423 |
| CH2Br2 | dibromomethane | 7.278 | 8.680 | -1.402 |
| CH3CHCl2 | Ethane, 1,1-dichloro- | 6.778 | 8.161 | -1.383 |
| CHCl3 | Chloroform | 6.751 | 8.129 | -1.379 |
| CH3CH2SH | ethanethiol | 6.002 | 7.380 | -1.377 |
| C3H4N2 | 1H-Imidazole | 5.724 | 7.090 | -1.366 |
| CH3CH2SH | ethanethiol | 6.018 | 7.380 | -1.361 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 6.645 | 8.000 | -1.356 |
| BBr3 | Boron tribromide | 9.998 | 11.351 | -1.353 |
| CH2Br2 | dibromomethane | 7.336 | 8.680 | -1.344 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 6.539 | 7.880 | -1.342 |
| CCl2O | Phosgene | 5.449 | 6.790 | -1.341 |
| CH2CHCHO | Acrolein | 5.046 | 6.379 | -1.333 |
| CHFCl2 | fluorodichloromethane | 5.281 | 6.611 | -1.329 |
| C6H4Cl2 | 1,3-dichlorobenzene | 12.416 | 13.729 | -1.313 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.187 | 6.499 | -1.312 |
| CH3CCH | propyne | 4.239 | 5.550 | -1.311 |
| CHCl3 | Chloroform | 6.826 | 8.129 | -1.303 |
| CH3CCH | propyne | 4.254 | 5.550 | -1.296 |
| CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 5.213 | 6.499 | -1.286 |
| CH3CH(CH3)CH3 | Isobutane | 6.730 | 8.009 | -1.280 |
| CH3CH2COOH | Propanoic Acid | 5.683 | 6.960 | -1.278 |
| C3H7ONO | Propyl nitrite | 7.227 | 8.500 | -1.273 |
| CH2CHCH2CH3 | 1-Butene | 6.567 | 7.830 | -1.263 |
| CH3CH(CH3)CN | Propanenitrile, 2-methyl- | 6.789 | 8.049 | -1.261 |
| C4H10O | Ethoxy ethane | 7.470 | 8.730 | -1.260 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 6.573 | 7.830 | -1.257 |
| CH3CH2NH2 | Ethylamine | 4.619 | 5.870 | -1.251 |
| C4H10O | 1-Butanol | 7.322 | 8.570 | -1.247 |
| C4H10O | 1-Butanol | 7.323 | 8.570 | -1.247 |
| CH3CH2CH2CH3 | Butane | 6.784 | 8.020 | -1.236 |
| CH2ClCH2OH | 2-Chloroethanol | 5.649 | 6.880 | -1.231 |
| C4H2 | Diacetylene | 5.582 | 6.811 | -1.228 |
| CH2CHCHO | Acrolein | 5.164 | 6.379 | -1.215 |
| BrCN | Cyanogen bromide | 4.626 | 5.824 | -1.197 |
| CH2CHCHO | Acrolein | 5.188 | 6.379 | -1.191 |
| CH3CH2CH2Br | n-propyl bromide | 7.879 | 9.070 | -1.191 |
| PF3 | Phosphorus trifluoride | 3.228 | 4.414 | -1.187 |
| C4H8O2 | Ethyl acetate | 7.434 | 8.620 | -1.186 |
| P | Phosphorus atom | 2.456 | 3.630 | -1.174 |
| Cl2 | Chlorine diatomic | 3.461 | 4.610 | -1.149 |
| SeF6 | Selenium hexafluoride | 4.178 | 5.320 | -1.142 |
| CH2CO | Ketene | 3.260 | 4.400 | -1.140 |
| CH2CO | Ketene | 3.271 | 4.400 | -1.128 |
| CH3CH2CHO | Propanal | 5.228 | 6.350 | -1.122 |
| CH2CHCH3 | Propene | 4.892 | 5.990 | -1.098 |
| CH2CHCH3 | Propene | 4.892 | 5.990 | -1.098 |
| SiH4 | Silane | 3.682 | 4.777 | -1.096 |
| CH2CHCH3 | Propene | 4.902 | 5.990 | -1.088 |
| SiH4 | Silane | 3.694 | 4.777 | -1.083 |
| C2H5Br | Ethyl bromide | 6.199 | 7.280 | -1.082 |
| HCOOC2H5 | Ethyl formate | 5.803 | 6.880 | -1.077 |
| C2H2 | Acetylene | 2.421 | 3.487 | -1.065 |
| C2H2 | Acetylene | 2.423 | 3.487 | -1.064 |
| C3H6 | Cyclopropane | 4.576 | 5.640 | -1.064 |
| C2N2 | Cyanogen | 3.954 | 5.015 | -1.061 |
| CH3Br | methyl bromide | 4.551 | 5.610 | -1.059 |
| CF2Cl2 | difluorodichloromethane | 5.318 | 6.370 | -1.053 |
| C3H6 | Cyclopropane | 4.589 | 5.640 | -1.051 |
| C2H5Br | Ethyl bromide | 6.244 | 7.280 | -1.036 |
| CH3COOH | Acetic acid | 4.121 | 5.149 | -1.028 |
| CH3COCH3 | Acetone | 5.245 | 6.270 | -1.025 |
| C2H4 | Ethylene | 3.165 | 4.188 | -1.023 |
| H2S | Hydrogen sulfide | 2.608 | 3.631 | -1.022 |
| C2H5CN | ethyl cyanide | 5.218 | 6.240 | -1.022 |
| CH3Br | methyl bromide | 4.589 | 5.610 | -1.021 |
| CH3CONH2 | Acetamide | 4.650 | 5.670 | -1.020 |
| OCS | Carbonyl sulfide | 4.073 | 5.090 | -1.017 |
| H2S | Hydrogen sulfide | 2.616 | 3.631 | -1.015 |
| CH3OCH3 | Dimethyl ether | 4.151 | 5.160 | -1.008 |
| OCS | Carbonyl sulfide | 4.084 | 5.090 | -1.006 |
| N2H4 | Hydrazine | 2.454 | 3.460 | -1.006 |
| C2H4 | Ethylene | 3.182 | 4.188 | -1.006 |
| CF2Cl2 | difluorodichloromethane | 5.366 | 6.370 | -1.004 |
| CH3OCH3 | Dimethyl ether | 4.156 | 5.160 | -1.003 |
| H2Se | Hydrogen selenide | 3.771 | 4.770 | -0.999 |
| CH3CH2OH | Ethanol | 4.119 | 5.112 | -0.994 |
| CH3CHOHCH3 | Isopropyl alcohol | 5.680 | 6.670 | -0.990 |
| CH3CH2OH | Ethanol | 4.126 | 5.112 | -0.986 |
| C3H7OH | 1-Propanol | 5.690 | 6.670 | -0.980 |
| CH3Cl | Methyl chloride | 3.439 | 4.416 | -0.977 |
| CH3Cl | Methyl chloride | 3.453 | 4.416 | -0.962 |
| C3H7OH | 1-Propanol | 5.708 | 6.670 | -0.962 |
| O3 | Ozone | 2.133 | 3.079 | -0.947 |
| CHONH2 | formamide | 3.135 | 4.080 | -0.944 |
| CHONH2 | formamide | 3.137 | 4.080 | -0.942 |
| CHONH2 | formamide | 3.137 | 4.080 | -0.942 |
| AsH3 | Arsine | 4.541 | 5.468 | -0.927 |
| C3H6O3 | 1,3,5-Trioxane | 6.096 | 7.020 | -0.924 |
| CH2CCH2 | allene | 4.787 | 5.690 | -0.903 |
| CH3NO2 | Methane, nitro- | 3.904 | 4.800 | -0.895 |
| CH3OCHO | methyl formate | 4.159 | 5.050 | -0.892 |
| SO3 | Sulfur trioxide | 3.406 | 4.297 | -0.891 |
| CF3Cl | Methane, chlorotrifluoro- | 3.760 | 4.650 | -0.890 |
| CH2FCl | fluorochloromethane | 3.624 | 4.509 | -0.885 |
| SO2 | Sulfur dioxide | 2.998 | 3.882 | -0.885 |
| SO2 | Sulfur dioxide | 2.998 | 3.882 | -0.884 |
| C2H4O | Ethylene oxide | 3.547 | 4.431 | -0.883 |
| SO2 | Sulfur dioxide | 3.003 | 3.882 | -0.880 |
| C2H4O | Ethylene oxide | 3.563 | 4.431 | -0.868 |
| CH3SH | Methanethiol | 4.331 | 5.186 | -0.856 |
| CH3SH | Methanethiol | 4.348 | 5.186 | -0.838 |
| CF3Br | Bromotrifluoromethane | 4.815 | 5.650 | -0.835 |
| B2H6 | Diborane | 4.308 | 5.115 | -0.807 |
| PH3 | Phosphine | 3.438 | 4.237 | -0.799 |
| B2H6 | Diborane | 4.320 | 5.115 | -0.796 |
| N(CH3)3 | Trimethylamine | 6.281 | 7.076 | -0.794 |
| HCl | Hydrogen chloride | 1.721 | 2.515 | -0.794 |
| PH3 | Phosphine | 3.446 | 4.237 | -0.790 |
| CH3NHCH3 | Dimethylamine | 4.663 | 5.447 | -0.785 |
| HCl | Hydrogen chloride | 1.733 | 2.515 | -0.781 |
| HCl | Hydrogen chloride | 1.733 | 2.515 | -0.781 |
| C3H8 | Propane | 5.165 | 5.921 | -0.757 |
| CH3NH2 | methyl amine | 3.001 | 3.754 | -0.753 |
| NO2 | Nitrogen dioxide | 2.159 | 2.910 | -0.751 |
| SF6 | Sulfur Hexafluoride | 3.739 | 4.490 | -0.751 |
| C3H8 | Propane | 5.178 | 5.921 | -0.743 |
| CH3NH2 | methyl amine | 3.011 | 3.754 | -0.743 |
| NO2 | Nitrogen dioxide | 2.170 | 2.910 | -0.741 |
| HCOOH | Formic acid | 2.579 | 3.319 | -0.741 |
| HCOOH | Formic acid | 2.591 | 3.319 | -0.728 |
| CF3CHF2 | pentafluoroethane | 3.896 | 4.623 | -0.727 |
| F2SO | Thionyl Fluoride | 3.202 | 3.927 | -0.724 |
| HBr | hydrogen bromide | 2.899 | 3.616 | -0.716 |
| C2H6 | Ethane | 3.512 | 4.226 | -0.714 |
| Br2 | Bromine diatomic | 5.720 | 6.431 | -0.712 |
| N2O | Nitrous oxide | 2.288 | 2.998 | -0.710 |
| N2O | Nitrous oxide | 2.288 | 2.998 | -0.710 |
| NH3 | Ammonia | 1.394 | 2.103 | -0.709 |
| GeF4 | Germanium tetrafluoride | 3.341 | 4.050 | -0.708 |
| NH3 | Ammonia | 1.394 | 2.103 | -0.708 |
| CH3OH | Methyl alcohol | 2.502 | 3.210 | -0.708 |
| CH3OH | Methyl alcohol | 2.502 | 3.210 | -0.708 |
| NH3 | Ammonia | 1.398 | 2.103 | -0.705 |
| CH3CN | Acetonitrile | 3.581 | 4.280 | -0.699 |
| N2O | Nitrous oxide | 2.301 | 2.998 | -0.697 |
| H2CO | Formaldehyde | 2.080 | 2.770 | -0.690 |
| HCOOH | Formic acid | 2.631 | 3.319 | -0.689 |
| H2CO | Formaldehyde | 2.081 | 2.770 | -0.688 |
| HCN | Hydrogen cyanide | 1.906 | 2.593 | -0.687 |
| HCN | Hydrogen cyanide | 1.906 | 2.593 | -0.687 |
| HCN | Hydrogen cyanide | 1.913 | 2.593 | -0.681 |
| CH3CN | Acetonitrile | 3.599 | 4.280 | -0.680 |
| H2CO | Formaldehyde | 2.096 | 2.770 | -0.674 |
| C2H6 | Ethane | 3.557 | 4.226 | -0.669 |
| C2H6 | Ethane | 3.557 | 4.226 | -0.669 |
| NF3 | Nitrogen trifluoride | 2.152 | 2.810 | -0.657 |
| C2H6 | Ethane | 3.579 | 4.226 | -0.647 |
| NF3 | Nitrogen trifluoride | 2.165 | 2.810 | -0.645 |
| CH3CHO | Acetaldehyde | 3.687 | 4.278 | -0.592 |
| CH2F2 | Methane, difluoro- | 2.170 | 2.761 | -0.590 |
| CH2F2 | Methane, difluoro- | 2.180 | 2.761 | -0.581 |
| H2O | Water | 0.926 | 1.501 | -0.575 |
| H2O | Water | 0.927 | 1.501 | -0.575 |
| CH3CHO | Acetaldehyde | 3.706 | 4.278 | -0.572 |
| H2O | Water | 0.929 | 1.501 | -0.572 |
| CHF3 | Methane, trifluoro- | 2.236 | 2.801 | -0.565 |
| CHF3 | Methane, trifluoro- | 2.243 | 2.801 | -0.558 |
| C2H5F | fluoroethane | 3.666 | 4.164 | -0.498 |
| BF3 | Borane, trifluoro- | 1.925 | 2.420 | -0.495 |
| CO2 | Carbon dioxide | 2.031 | 2.507 | -0.476 |
| CO2 | Carbon dioxide | 2.036 | 2.507 | -0.472 |
| CH3F | Methyl fluoride | 2.078 | 2.540 | -0.462 |
| CH4 | Methane | 1.986 | 2.448 | -0.462 |
| CH4 | Methane | 1.989 | 2.448 | -0.459 |
| CH3F | Methyl fluoride | 2.085 | 2.540 | -0.455 |
| PF5 | Phosphorus pentafluoride | 3.203 | 3.650 | -0.447 |
| O2 | Oxygen diatomic | 1.115 | 1.562 | -0.446 |
| NO | Nitric oxide | 1.259 | 1.698 | -0.440 |
| NO | Nitric oxide | 1.259 | 1.698 | -0.440 |
| CO | Carbon monoxide | 1.518 | 1.953 | -0.435 |
| CO | Carbon monoxide | 1.518 | 1.953 | -0.435 |
| FCN | Cyanogen fluoride | 2.128 | 2.550 | -0.422 |
| H2 | Hydrogen diatomic | 0.386 | 0.787 | -0.402 |
| O2 | Oxygen diatomic | 1.170 | 1.562 | -0.392 |
| O2 | Oxygen diatomic | 1.176 | 1.562 | -0.386 |
| N2 | Nitrogen diatomic | 1.363 | 1.710 | -0.347 |
| N2 | Nitrogen diatomic | 1.363 | 1.710 | -0.347 |
| N2 | Nitrogen diatomic | 1.374 | 1.710 | -0.336 |
| CO | Carbon monoxide | 1.639 | 1.953 | -0.315 |
| HF | Hydrogen fluoride | 0.565 | 0.800 | -0.235 |
| HF | Hydrogen fluoride | 0.565 | 0.800 | -0.235 |
| F2 | Fluorine diatomic | 0.951 | 1.160 | -0.210 |
| GeH4 | Germane | 4.642 | 4.770 | -0.128 |
| GeH4 | Germane | 4.664 | 4.770 | -0.106 |
| H2+ | Hydrogen cation | 0.364 | 0.469 | -0.106 |
| C10H8 | Azulene | 16.522 | 15.520 | 1.002 |
| N2 | Nitrogen diatomic | 2.970 | 1.710 | 1.260 |
| CaO | Calcium monoxide | 12.629 | 2.841 | 9.788 |