|
III.G.11. |
Comparison of polarizabilities for HF/cc-pV(T+d)Z
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| ClF3 | Chlorine trifluoride | 2.902 | 7.483 | -4.582 |
| ClF3 | Chlorine trifluoride | 3.549 | 7.483 | -3.934 |
| NaLi | lithium sodium | 36.092 | 39.999 | -3.907 |
| SiH3Cl | chlorosilane | 5.263 | 9.113 | -3.851 |
| SiH3Cl | chlorosilane | 5.263 | 9.113 | -3.851 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 15.324 | 17.886 | -2.562 |
| PCl3 | Phosphorus trichloride | 8.277 | 10.634 | -2.356 |
| BCl3 | Borane, trichloro- | 6.638 | 8.700 | -2.062 |
| SiCl4 | Silane, tetrachloro- | 9.269 | 11.269 | -2.000 |
| Cl2CS | Thiophosgene | 7.654 | 9.573 | -1.919 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | 8.353 | 10.260 | -1.908 |
| C2H6O2S | Dimethyl sulfone | 6.519 | 8.401 | -1.882 |
| C10H8 | naphthalene | 15.576 | 17.400 | -1.824 |
| BeH2 | beryllium dihydride | 2.561 | 4.340 | -1.779 |
| CS2 | Carbon disulfide | 6.970 | 8.749 | -1.779 |
| C6H5OCH3 | Anisole | 11.341 | 13.100 | -1.758 |
| CCl4 | Carbon tetrachloride | 8.269 | 10.002 | -1.733 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 8.404 | 10.120 | -1.716 |
| CH2Cl2 | Methylene chloride | 5.043 | 6.659 | -1.617 |
| CFCl3 | Trichloromonofluoromethane | 6.637 | 8.249 | -1.613 |
| CCl2O | Phosgene | 5.195 | 6.790 | -1.595 |
| CHFCl2 | fluorodichloromethane | 5.040 | 6.611 | -1.571 |
| C5H12 | Propane, 2,2-dimethyl- | 8.720 | 10.240 | -1.520 |
| C6H10O | cyclohexanone | 9.552 | 11.061 | -1.508 |
| CHCl3 | Chloroform | 6.635 | 8.129 | -1.494 |
| CH2CHCHCH2 | 1,3-Butadiene | 7.386 | 8.881 | -1.494 |
| C6H5CHCH2 | Styrene | 12.918 | 14.409 | -1.491 |
| PF3 | Phosphorus trifluoride | 2.927 | 4.414 | -1.487 |
| C3H8O2 | Methane, dimethoxy- | 6.278 | 7.700 | -1.422 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 6.625 | 8.030 | -1.405 |
| C10H16 | adamantane | 14.531 | 15.930 | -1.399 |
| C6H5OH | phenol | 9.516 | 10.909 | -1.393 |
| C6H12 | Cyclohexane | 9.624 | 11.000 | -1.376 |
| C2H8N2 | Ethylenediamine | 5.833 | 7.200 | -1.368 |
| CHClCCl2 | Trichloroethylene | 8.385 | 9.751 | -1.365 |
| CF2Cl2 | difluorodichloromethane | 5.025 | 6.370 | -1.346 |
| CF2Cl2 | difluorodichloromethane | 5.025 | 6.370 | -1.346 |
| C5H12O | Propane, 1-ethoxy- | 9.341 | 10.680 | -1.339 |
| C2H3Cl | Ethene, chloro- | 5.087 | 6.410 | -1.324 |
| SF6 | Sulfur Hexafluoride | 3.167 | 4.490 | -1.323 |
| SF6 | Sulfur Hexafluoride | 3.167 | 4.490 | -1.323 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 6.829 | 8.150 | -1.321 |
| C5H10O | 3-Pentanone | 8.610 | 9.930 | -1.320 |
| C5H11N | Piperidine | 9.012 | 10.320 | -1.308 |
| C6H5F | Fluorobenzene | 8.898 | 10.200 | -1.302 |
| CH3SCH3 | Dimethyl sulfide | 6.261 | 7.550 | -1.289 |
| CH3SCH3 | Dimethyl sulfide | 6.261 | 7.550 | -1.289 |
| C2H4S | Thiirane | 5.625 | 6.910 | -1.285 |
| C2H4S | Thiirane | 5.625 | 6.910 | -1.285 |
| CH3CH(NH2)CH3 | 2-Propanamine | 6.487 | 7.769 | -1.282 |
| C5H5N | Pyridine | 8.231 | 9.493 | -1.262 |
| C3H8O2 | Methane, dimethoxy- | 6.442 | 7.700 | -1.258 |
| C3H8O3 | 1,2,3-Propanetriol | 6.631 | 7.860 | -1.228 |
| Cl2 | Chlorine diatomic | 3.384 | 4.610 | -1.226 |
| Cl2 | Chlorine diatomic | 3.384 | 4.610 | -1.226 |
| CH3COCH2CH3 | 2-Butanone | 6.985 | 8.190 | -1.205 |
| C7H16 | heptane | 12.171 | 13.371 | -1.200 |
| P4 | Phosphorus tetramer | 12.397 | 13.589 | -1.191 |
| CH3CH2SH | ethanethiol | 6.190 | 7.380 | -1.190 |
| CH3CH2SH | ethanethiol | 6.190 | 7.380 | -1.190 |
| CF3Cl | Methane, chlorotrifluoro- | 3.464 | 4.650 | -1.186 |
| C4H8O2 | 1,4-Dioxane | 7.245 | 8.430 | -1.185 |
| SO3 | Sulfur trioxide | 3.115 | 4.297 | -1.183 |
| SO3 | Sulfur trioxide | 3.115 | 4.297 | -1.182 |
| Si2H6 | disilane | 8.229 | 9.410 | -1.181 |
| Si2H6 | disilane | 8.229 | 9.410 | -1.181 |
| CHOCHCHCH3 | 2-Butenal | 7.332 | 8.500 | -1.168 |
| C5H10 | 2-Pentene, (E)- | 8.683 | 9.839 | -1.157 |
| C3H4N2 | 1H-Pyrazole | 6.077 | 7.230 | -1.153 |
| C6H14 | Hexane | 10.477 | 11.630 | -1.153 |
| C5H10 | Cyclopentane | 8.021 | 9.170 | -1.149 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 6.682 | 7.830 | -1.148 |
| C4H4O2 | 2-Oxetanone, 4-methylene- | 6.855 | 8.000 | -1.146 |
| CHOCH2CH2CH3 | Butanal | 7.038 | 8.180 | -1.142 |
| C4H5N | Pyrrole | 6.813 | 7.940 | -1.127 |
| C4H4O | Furan | 6.115 | 7.230 | -1.115 |
| C2F6 | hexafluoroethane | 3.560 | 4.668 | -1.108 |
| C5H12 | Pentane | 8.795 | 9.879 | -1.085 |
| C4H10O | 2-Butanol, (.+/-.)- | 7.495 | 8.570 | -1.074 |
| C2H6O2 | 1,2-Ethanediol | 4.637 | 5.710 | -1.073 |
| C6H5CH3 | toluene | 10.793 | 11.861 | -1.068 |
| C4H10O | Ethoxy ethane | 7.669 | 8.730 | -1.060 |
| CH3COOCH3 | methyl acetate | 5.751 | 6.811 | -1.060 |
| F2SO | Thionyl Fluoride | 2.867 | 3.927 | -1.060 |
| CH3CCCH3 | 2-Butyne | 6.423 | 7.480 | -1.057 |
| S | Sulfur atom | 1.846 | 2.900 | -1.054 |
| OCS | Carbonyl sulfide | 4.039 | 5.090 | -1.051 |
| OCS | Carbonyl sulfide | 4.039 | 5.090 | -1.051 |
| C3H6O3 | 1,3,5-Trioxane | 5.972 | 7.020 | -1.047 |
| C3H4N2 | 1H-Imidazole | 6.051 | 7.090 | -1.039 |
| CH3CH2NH2 | Ethylamine | 4.832 | 5.870 | -1.038 |
| SO2 | Sulfur dioxide | 2.852 | 3.882 | -1.031 |
| CH3COOH | Acetic acid | 4.119 | 5.149 | -1.031 |
| SO2 | Sulfur dioxide | 2.852 | 3.882 | -1.030 |
| CH2FCl | fluorochloromethane | 3.497 | 4.509 | -1.012 |
| C6H6 | Benzene | 8.963 | 9.959 | -0.997 |
| CH3CONH2 | Acetamide | 4.699 | 5.670 | -0.971 |
| CH3CH2CHO | Propanal | 5.382 | 6.350 | -0.968 |
| CH3CCH | propyne | 4.587 | 5.550 | -0.963 |
| CHF2Cl | difluorochloromethane | 3.487 | 4.440 | -0.953 |
| C5H9N | Propanenitrile, 2,2-dimethyl- | 8.643 | 9.591 | -0.948 |
| CH2CHCH2CH2CH3 | 1-pentene | 8.703 | 9.650 | -0.947 |
| H2S | Hydrogen sulfide | 2.686 | 3.631 | -0.944 |
| H2S | Hydrogen sulfide | 2.686 | 3.631 | -0.944 |
| H2S | Hydrogen sulfide | 2.686 | 3.631 | -0.944 |
| CH2CO | Ketene | 3.469 | 4.400 | -0.930 |
| SiF4 | Silicon tetrafluoride | 2.394 | 3.319 | -0.926 |
| CH2CHCHO | Acrolein | 5.454 | 6.379 | -0.925 |
| C12H10 | biphenyl | 18.715 | 19.640 | -0.925 |
| C2N2 | Cyanogen | 4.090 | 5.015 | -0.924 |
| CH3OCHO | methyl formate | 4.131 | 5.050 | -0.920 |
| NF3 | Nitrogen trifluoride | 1.893 | 2.810 | -0.917 |
| PF5 | Phosphorus pentafluoride | 2.744 | 3.650 | -0.906 |
| PF5 | Phosphorus pentafluoride | 2.744 | 3.650 | -0.906 |
| CH3CH(CH3)CH3 | Isobutane | 7.107 | 8.009 | -0.902 |
| CH3OCH3 | Dimethyl ether | 4.259 | 5.160 | -0.901 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 6.982 | 7.880 | -0.898 |
| CH3COCH3 | Acetone | 5.373 | 6.270 | -0.896 |
| C4H5N | (E)-2-Butenenitrile | 7.304 | 8.201 | -0.896 |
| CH3Cl | Methyl chloride | 3.525 | 4.416 | -0.891 |
| CH3Cl | Methyl chloride | 3.525 | 4.416 | -0.891 |
| CH3CH2CH2CH3 | Butane | 7.129 | 8.020 | -0.891 |
| N2H4 | Hydrazine | 2.574 | 3.460 | -0.886 |
| CH3CH2OH | Ethanol | 4.237 | 5.112 | -0.875 |
| C4H4S | Thiophene | 8.138 | 9.010 | -0.872 |
| Cl | Chlorine atom | 1.322 | 2.180 | -0.858 |
| Cl | Chlorine atom | 1.322 | 2.180 | -0.858 |
| O3 | Ozone | 2.223 | 3.079 | -0.856 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 3.568 | 4.400 | -0.832 |
| C2H4O | Ethylene oxide | 3.610 | 4.431 | -0.821 |
| C6H5CN | phenyl cyanide | 11.160 | 11.981 | -0.820 |
| CH3CHOHCH3 | Isopropyl alcohol | 5.864 | 6.670 | -0.806 |
| CF4 | Carbon tetrafluoride | 2.021 | 2.824 | -0.804 |
| CH3CHCHCH3 | 2-Butene, (E)- | 7.084 | 7.880 | -0.797 |
| NO2 | Nitrogen dioxide | 2.116 | 2.910 | -0.795 |
| C3H6 | Cyclopropane | 4.847 | 5.640 | -0.793 |
| C3H7OH | 1-Propanol | 5.878 | 6.670 | -0.792 |
| HCOOH | Formic acid | 2.530 | 3.319 | -0.790 |
| CHF3 | Methane, trifluoro- | 2.012 | 2.801 | -0.788 |
| HCl | Hydrogen chloride | 1.740 | 2.515 | -0.774 |
| HCl | Hydrogen chloride | 1.740 | 2.515 | -0.774 |
| HCl | Hydrogen chloride | 1.741 | 2.515 | -0.774 |
| N2O | Nitrous oxide | 2.229 | 2.998 | -0.768 |
| CH2F2 | Methane, difluoro- | 2.017 | 2.761 | -0.744 |
| CH2F2 | Methane, difluoro- | 2.017 | 2.761 | -0.744 |
| C4H2 | Diacetylene | 6.087 | 6.811 | -0.724 |
| CH3SH | Methanethiol | 4.474 | 5.186 | -0.713 |
| CH3SH | Methanethiol | 4.474 | 5.186 | -0.713 |
| CH2CHCH3 | Propene | 5.281 | 5.990 | -0.709 |
| BF3 | Borane, trifluoro- | 1.723 | 2.420 | -0.697 |
| SiH4 | Silane | 4.092 | 4.777 | -0.685 |
| SiH4 | Silane | 4.092 | 4.777 | -0.685 |
| C2H2 | Acetylene | 2.817 | 3.487 | -0.669 |
| C2H4 | Ethylene | 3.531 | 4.188 | -0.656 |
| H2CO | Formaldehyde | 2.119 | 2.770 | -0.651 |
| CH3OH | Methyl alcohol | 2.571 | 3.210 | -0.639 |
| CH3NH2 | methyl amine | 3.155 | 3.754 | -0.599 |
| CH3NHCH3 | Dimethylamine | 4.852 | 5.447 | -0.595 |
| NH3 | Ammonia | 1.511 | 2.103 | -0.592 |
| CO2 | Carbon dioxide | 1.944 | 2.507 | -0.563 |
| CH3CN | Acetonitrile | 3.731 | 4.280 | -0.549 |
| H2O | Water | 0.954 | 1.501 | -0.547 |
| N(CH3)3 | Trimethylamine | 6.553 | 7.076 | -0.523 |
| HCN | Hydrogen cyanide | 2.070 | 2.593 | -0.523 |
| CH3CHO | Acetaldehyde | 3.785 | 4.278 | -0.494 |
| CH3F | Methyl fluoride | 2.063 | 2.540 | -0.477 |
| C2H5F | fluoroethane | 3.702 | 4.164 | -0.462 |
| PH3 | Phosphine | 3.779 | 4.237 | -0.458 |
| PH3 | Phosphine | 3.779 | 4.237 | -0.458 |
| NO | Nitric oxide | 1.245 | 1.698 | -0.453 |
| C3H8 | Propane | 5.472 | 5.921 | -0.450 |
| FCN | Cyanogen fluoride | 2.136 | 2.550 | -0.414 |
| C2H6 | Ethane | 3.821 | 4.226 | -0.405 |
| O | Oxygen atom | 0.398 | 0.802 | -0.404 |
| C3H2N2 | Malononitrile | 5.387 | 5.790 | -0.402 |
| CH2CCH2 | allene | 5.297 | 5.690 | -0.393 |
| H | Hydrogen atom | 0.279 | 0.667 | -0.387 |
| C | Carbon atom | 1.379 | 1.760 | -0.381 |
| O2 | Oxygen diatomic | 1.189 | 1.562 | -0.373 |
| CO | Carbon monoxide | 1.589 | 1.953 | -0.364 |
| F2 | Fluorine diatomic | 0.811 | 1.160 | -0.349 |
| N2 | Nitrogen diatomic | 1.387 | 1.710 | -0.323 |
| F | Fluorine atom | 0.236 | 0.557 | -0.321 |
| HF | Hydrogen fluoride | 0.488 | 0.800 | -0.312 |
| CH4 | Methane | 2.154 | 2.448 | -0.294 |
| C5H8 | Spiropentane | 7.804 | 8.049 | -0.245 |
| Ne | Neon atom | 0.152 | 0.381 | -0.229 |
| HD | Deuterium hydride | 0.577 | 0.791 | -0.213 |
| H2 | Hydrogen diatomic | 0.577 | 0.787 | -0.210 |
| D2 | Deuterium diatomic | 0.577 | 0.783 | -0.206 |
| He | Helium atom | 0.094 | 0.208 | -0.114 |
| H2+ | Hydrogen cation | 0.390 | 0.469 | -0.079 |
| C5H12 | Butane, 2-methyl- | 8.721 | 8.770 | -0.049 |
| Li | Lithium atom | 25.000 | 24.330 | 0.670 |
| Be | Beryllium atom | 6.708 | 5.600 | 1.108 |
| Mg | Magnesium atom | 12.025 | 10.600 | 1.425 |
| Na | Sodium atom | 27.889 | 24.110 | 3.780 |
| MgO | magnesium oxide | 9.714 | 1.750 | 7.964 |