|
III.G.11. |
Comparison of polarizabilities for B3LYP/cc-pV(T+d)Z
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| NaLi | lithium sodium | 31.525 | 39.999 | -8.474 |
| ClF3 | Chlorine trifluoride | 3.290 | 7.483 | -4.193 |
| ClF3 | Chlorine trifluoride | 3.838 | 7.483 | -3.646 |
| SiH3Cl | chlorosilane | 5.658 | 9.113 | -3.455 |
| SiH3Cl | chlorosilane | 5.659 | 9.113 | -3.455 |
| Li | Lithium atom | 20.879 | 24.330 | -3.451 |
| CS2 | Carbon disulfide | 6.995 | 8.749 | -1.754 |
| PCl3 | Phosphorus trichloride | 8.909 | 10.634 | -1.725 |
| C5H12O | 1-Pentanol | 9.956 | 11.581 | -1.625 |
| BeH2 | beryllium dihydride | 2.751 | 4.340 | -1.590 |
| BCl3 | Borane, trichloro- | 7.199 | 8.700 | -1.501 |
| Cl2CS | Thiophosgene | 8.103 | 9.573 | -1.470 |
| CH2Cl2 | Methylene chloride | 5.320 | 6.659 | -1.340 |
| CH2Cl2 | Methylene chloride | 5.320 | 6.659 | -1.339 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | 8.931 | 10.260 | -1.329 |
| CH2CHCHCH2 | 1,3-Butadiene | 7.624 | 8.881 | -1.257 |
| CHFCl2 | fluorodichloromethane | 5.421 | 6.611 | -1.190 |
| N2O4 | Dinitrogen tetroxide | 5.316 | 6.495 | -1.179 |
| Cl2 | Chlorine diatomic | 3.440 | 4.610 | -1.170 |
| Cl2 | Chlorine diatomic | 3.440 | 4.610 | -1.170 |
| SiCl4 | Silane, tetrachloro- | 10.102 | 11.269 | -1.167 |
| PF3 | Phosphorus trifluoride | 3.263 | 4.414 | -1.151 |
| CCl4 | Carbon tetrachloride | 8.860 | 10.002 | -1.142 |
| CCl2O | Phosgene | 5.650 | 6.790 | -1.140 |
| C2H3Cl | Ethene, chloro- | 5.275 | 6.410 | -1.136 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 8.998 | 10.120 | -1.122 |
| C2H6O2S | Dimethyl sulfone | 7.286 | 8.401 | -1.114 |
| CFCl3 | Trichloromonofluoromethane | 7.147 | 8.249 | -1.102 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 6.931 | 8.030 | -1.099 |
| C2H4S | Thiirane | 5.831 | 6.910 | -1.079 |
| C2H4S | Thiirane | 5.831 | 6.910 | -1.079 |
| CHCl3 | Chloroform | 7.074 | 8.129 | -1.055 |
| S | Sulfur atom | 1.852 | 2.900 | -1.048 |
| C6H5CHO | benzaldehyde | 11.820 | 12.800 | -0.980 |
| C6H5OCH3 | Anisole | 12.125 | 13.100 | -0.974 |
| O3 | Ozone | 2.117 | 3.079 | -0.962 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 7.191 | 8.150 | -0.959 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.928 | 17.886 | -0.958 |
| CH3SCH3 | Dimethyl sulfide | 6.603 | 7.550 | -0.947 |
| CH3SCH3 | Dimethyl sulfide | 6.603 | 7.550 | -0.947 |
| CF2Cl2 | difluorodichloromethane | 5.458 | 6.370 | -0.912 |
| CF2Cl2 | difluorodichloromethane | 5.459 | 6.370 | -0.912 |
| C10H8 | naphthalene | 16.490 | 17.400 | -0.910 |
| P4 | Phosphorus tetramer | 12.687 | 13.589 | -0.902 |
| OCS | Carbonyl sulfide | 4.197 | 5.090 | -0.893 |
| OCS | Carbonyl sulfide | 4.198 | 5.090 | -0.892 |
| C5H12 | Propane, 2,2-dimethyl- | 9.347 | 10.240 | -0.892 |
| C5H5N | Pyridine | 8.601 | 9.493 | -0.892 |
| CHClCCl2 | Trichloroethylene | 8.872 | 9.751 | -0.879 |
| C6H5F | Fluorobenzene | 9.338 | 10.200 | -0.862 |
| H2S | Hydrogen sulfide | 2.779 | 3.631 | -0.851 |
| H2S | Hydrogen sulfide | 2.779 | 3.631 | -0.851 |
| H2S | Hydrogen sulfide | 2.779 | 3.631 | -0.851 |
| CH3CH2SH | ethanethiol | 6.529 | 7.380 | -0.851 |
| CH3CH2SH | ethanethiol | 6.529 | 7.380 | -0.851 |
| C6H12 | hex-1-ene | 10.802 | 11.650 | -0.848 |
| Cl | Chlorine atom | 1.335 | 2.180 | -0.845 |
| Cl | Chlorine atom | 1.335 | 2.180 | -0.845 |
| CF3Cl | Methane, chlorotrifluoro- | 3.828 | 4.650 | -0.822 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 7.009 | 7.830 | -0.821 |
| C2H8N2 | Ethylenediamine | 6.386 | 7.200 | -0.814 |
| C6H5OH | phenol | 10.102 | 10.909 | -0.808 |
| C4H5N | Pyrrole | 7.141 | 7.940 | -0.799 |
| C4H4O | Furan | 6.437 | 7.230 | -0.793 |
| C3H4N2 | 1H-Pyrazole | 6.448 | 7.230 | -0.782 |
| CH2CO | Ketene | 3.631 | 4.400 | -0.769 |
| CH2FCl | fluorochloromethane | 3.745 | 4.509 | -0.764 |
| SO2 | Sulfur dioxide | 3.123 | 3.882 | -0.759 |
| SO2 | Sulfur dioxide | 3.123 | 3.882 | -0.759 |
| C3H8O2 | Methane, dimethoxy- | 6.941 | 7.700 | -0.759 |
| C6H10O | cyclohexanone | 10.306 | 11.061 | -0.754 |
| C6H5CHCH2 | Styrene | 13.660 | 14.409 | -0.749 |
| CH3Cl | Methyl chloride | 3.671 | 4.416 | -0.745 |
| CH3Cl | Methyl chloride | 3.671 | 4.416 | -0.745 |
| CH3CH(NH2)CH3 | 2-Propanamine | 7.027 | 7.769 | -0.743 |
| C6H12 | Cyclohexane | 10.277 | 11.000 | -0.723 |
| HCl | Hydrogen chloride | 1.792 | 2.515 | -0.722 |
| HCl | Hydrogen chloride | 1.792 | 2.515 | -0.722 |
| HCl | Hydrogen chloride | 1.792 | 2.515 | -0.722 |
| SF6 | Sulfur Hexafluoride | 3.768 | 4.490 | -0.722 |
| SF6 | Sulfur Hexafluoride | 3.768 | 4.490 | -0.722 |
| CH3CCH | propyne | 4.829 | 5.550 | -0.721 |
| SO3 | Sulfur trioxide | 3.592 | 4.297 | -0.705 |
| SO3 | Sulfur trioxide | 3.592 | 4.297 | -0.705 |
| NO2 | Nitrogen dioxide | 2.210 | 2.910 | -0.700 |
| N2H4 | Hydrazine | 2.793 | 3.460 | -0.667 |
| F2SO | Thionyl Fluoride | 3.271 | 3.927 | -0.656 |
| C6H6 | Benzene | 9.304 | 9.959 | -0.656 |
| NF3 | Nitrogen trifluoride | 2.171 | 2.810 | -0.639 |
| C5H10 | 2-Pentene, (E)- | 9.204 | 9.839 | -0.636 |
| CH3CH2NH2 | Ethylamine | 5.240 | 5.870 | -0.630 |
| CHF2Cl | difluorochloromethane | 3.811 | 4.440 | -0.629 |
| C3H4N2 | 1H-Imidazole | 6.462 | 7.090 | -0.628 |
| C2N2 | Cyanogen | 4.393 | 5.015 | -0.622 |
| N2O | Nitrous oxide | 2.378 | 2.998 | -0.620 |
| C2H6O2 | 1,2-Ethanediol | 5.090 | 5.710 | -0.620 |
| C2H2 | Acetylene | 2.867 | 3.487 | -0.620 |
| C4H4O2 | 2-Oxetanone, 4-methylene- | 7.389 | 8.000 | -0.611 |
| CH2CHCHO | Acrolein | 5.769 | 6.379 | -0.611 |
| C5H10 | Cyclopentane | 8.565 | 9.170 | -0.605 |
| C2H4 | Ethylene | 3.584 | 4.188 | -0.604 |
| CH3COCH2CH3 | 2-Butanone | 7.589 | 8.190 | -0.602 |
| CHOCHCHCH3 | 2-Butenal | 7.907 | 8.500 | -0.593 |
| C2F6 | hexafluoroethane | 4.081 | 4.668 | -0.587 |
| CH3COOH | Acetic acid | 4.566 | 5.149 | -0.584 |
| C5H11N | Piperidine | 9.742 | 10.320 | -0.577 |
| Si2H6 | disilane | 8.836 | 9.410 | -0.574 |
| Si2H6 | disilane | 8.836 | 9.410 | -0.574 |
| CH3CCCH3 | 2-Butyne | 6.907 | 7.480 | -0.573 |
| CHOCH2CH2CH3 | Butanal | 7.619 | 8.180 | -0.561 |
| C2H4O | Ethylene oxide | 3.873 | 4.431 | -0.557 |
| CHONH2 | formamide | 3.527 | 4.080 | -0.553 |
| C3H6 | Cyclopropane | 5.093 | 5.640 | -0.547 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 7.347 | 7.880 | -0.534 |
| C5H10O | 2-Pentanone | 9.397 | 9.930 | -0.533 |
| C4H4S | Thiophene | 8.480 | 9.010 | -0.530 |
| C6H5CH3 | toluene | 11.332 | 11.861 | -0.528 |
| CH3CH2OH | Ethanol | 4.591 | 5.112 | -0.522 |
| C6H10 | 1-Hexyne | 10.381 | 10.900 | -0.520 |
| CH2F2 | Methane, difluoro- | 2.241 | 2.761 | -0.519 |
| CH2F2 | Methane, difluoro- | 2.242 | 2.761 | -0.519 |
| CH3CH2CHO | Propanal | 5.832 | 6.350 | -0.517 |
| CH3SH | Methanethiol | 4.669 | 5.186 | -0.517 |
| CH3SH | Methanethiol | 4.669 | 5.186 | -0.517 |
| CHF3 | Methane, trifluoro- | 2.286 | 2.801 | -0.515 |
| C5H12O | Propane, 1-ethoxy- | 10.169 | 10.680 | -0.511 |
| CF4 | Carbon tetrafluoride | 2.319 | 2.824 | -0.506 |
| C5H11N | Piperidine | 9.815 | 10.320 | -0.504 |
| C3H8O3 | 1,2,3-Propanetriol | 7.357 | 7.860 | -0.502 |
| CH3OCH3 | Dimethyl ether | 4.658 | 5.160 | -0.502 |
| CH2CHCH3 | Propene | 5.494 | 5.990 | -0.496 |
| H2CO | Formaldehyde | 2.291 | 2.770 | -0.478 |
| C5H12 | Pentane | 9.405 | 9.879 | -0.475 |
| C | Carbon atom | 1.286 | 1.760 | -0.474 |
| NH3 | Ammonia | 1.634 | 2.103 | -0.469 |
| HCN | Hydrogen cyanide | 2.126 | 2.593 | -0.467 |
| CH3CONH2 | Acetamide | 5.204 | 5.670 | -0.466 |
| CH3COOCH3 | methyl acetate | 6.347 | 6.811 | -0.464 |
| SiF4 | Silicon tetrafluoride | 2.856 | 3.319 | -0.463 |
| CH3OCHO | methyl formate | 4.587 | 5.050 | -0.463 |
| CH2CHCH2CH2CH3 | 1-pentene | 9.187 | 9.650 | -0.463 |
| HCOOH | Formic acid | 2.859 | 3.319 | -0.460 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.947 | 4.400 | -0.453 |
| C6H5NO2 | Nitrobenzene | 11.810 | 12.259 | -0.449 |
| H2O | Water | 1.053 | 1.501 | -0.448 |
| B | Boron atom | 2.590 | 3.030 | -0.440 |
| C4H10O | 2-Butanol, (.+/-.)- | 8.136 | 8.570 | -0.434 |
| O2 | Oxygen diatomic | 1.131 | 1.562 | -0.431 |
| CH3COCH3 | Acetone | 5.842 | 6.270 | -0.428 |
| C4H8O2 | 1,4-Dioxane | 8.003 | 8.430 | -0.428 |
| CH3OH | Methyl alcohol | 2.786 | 3.210 | -0.423 |
| CH3CH2CH2CH3 | Butane | 7.605 | 8.020 | -0.414 |
| CH3CH(CH3)CH3 | Isobutane | 7.595 | 8.009 | -0.414 |
| NO | Nitric oxide | 1.285 | 1.698 | -0.414 |
| C6H14 | Hexane | 11.224 | 11.630 | -0.406 |
| O | Oxygen atom | 0.398 | 0.802 | -0.404 |
| PF5 | Phosphorus pentafluoride | 3.248 | 3.650 | -0.402 |
| PF5 | Phosphorus pentafluoride | 3.248 | 3.650 | -0.401 |
| C10H16 | adamantane | 15.531 | 15.930 | -0.399 |
| SiH4 | Silane | 4.380 | 4.777 | -0.398 |
| SiH4 | Silane | 4.380 | 4.777 | -0.398 |
| C4H5N | (E)-2-Butenenitrile | 7.809 | 8.201 | -0.392 |
| BF3 | Borane, trifluoro- | 2.030 | 2.420 | -0.390 |
| H | Hydrogen atom | 0.281 | 0.667 | -0.386 |
| CH3CHCHCH3 | 2-Butene, (E)- | 7.501 | 7.880 | -0.379 |
| C3H6O3 | 1,3,5-Trioxane | 6.648 | 7.020 | -0.372 |
| CO2 | Carbon dioxide | 2.139 | 2.507 | -0.369 |
| CH3NH2 | methyl amine | 3.390 | 3.754 | -0.364 |
| C4H10O | Ethoxy ethane | 8.367 | 8.730 | -0.363 |
| F2 | Fluorine diatomic | 0.809 | 1.160 | -0.351 |
| C5H9N | Propanenitrile, 2,2-dimethyl- | 9.252 | 9.591 | -0.339 |
| CH2CCH2 | allene | 5.368 | 5.690 | -0.322 |
| B2H6 | Diborane | 4.796 | 5.115 | -0.319 |
| C3H7OH | 1-Propanol | 6.353 | 6.670 | -0.317 |
| F | Fluorine atom | 0.240 | 0.557 | -0.317 |
| CH3CN | Acetonitrile | 3.963 | 4.280 | -0.316 |
| C7H16 | heptane | 13.055 | 13.371 | -0.315 |
| CH3F | Methyl fluoride | 2.227 | 2.540 | -0.313 |
| PH3 | Phosphine | 3.935 | 4.237 | -0.301 |
| PH3 | Phosphine | 3.935 | 4.237 | -0.301 |
| C4H2 | Diacetylene | 6.517 | 6.811 | -0.294 |
| CH3CHOHCH3 | Isopropyl alcohol | 6.393 | 6.670 | -0.277 |
| N2 | Nitrogen diatomic | 1.435 | 1.710 | -0.275 |
| CO | Carbon monoxide | 1.685 | 1.953 | -0.268 |
| HF | Hydrogen fluoride | 0.539 | 0.800 | -0.261 |
| FCN | Cyanogen fluoride | 2.304 | 2.550 | -0.246 |
| Ne | Neon atom | 0.155 | 0.381 | -0.226 |
| HD | Deuterium hydride | 0.597 | 0.791 | -0.194 |
| H2 | Hydrogen diatomic | 0.597 | 0.787 | -0.191 |
| C2H6 | Ethane | 4.036 | 4.226 | -0.191 |
| D2 | Deuterium diatomic | 0.597 | 0.783 | -0.186 |
| CH4 | Methane | 2.262 | 2.448 | -0.186 |
| CH3NHCH3 | Dimethylamine | 5.269 | 5.447 | -0.178 |
| C2H5F | fluoroethane | 3.996 | 4.164 | -0.168 |
| C6H5CN | phenyl cyanide | 11.828 | 11.981 | -0.153 |
| CH3CHO | Acetaldehyde | 4.130 | 4.278 | -0.148 |
| He | Helium atom | 0.095 | 0.208 | -0.113 |
| C3H8 | Propane | 5.819 | 5.921 | -0.103 |
| H2+ | Hydrogen cation | 0.408 | 0.469 | -0.062 |
| C3H2N2 | Malononitrile | 5.734 | 5.790 | -0.056 |
| N(CH3)3 | Trimethylamine | 7.170 | 7.076 | 0.094 |
| C5H8 | Spiropentane | 8.272 | 8.049 | 0.223 |
| C12H10 | biphenyl | 19.986 | 19.640 | 0.345 |
| C5H12 | Butane, 2-methyl- | 9.344 | 8.770 | 0.574 |
| MgO | magnesium oxide | 7.310 | 1.750 | 5.560 |