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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Comparisons > Electrostatics > Polarizability > Several molecules | |
| species | name | calculated | experimental | difference |
|---|---|---|---|---|
| ClF3 | Chlorine trifluoride | 3.232 | 7.483 | -4.251 |
| ClF3 | Chlorine trifluoride | 3.783 | 7.483 | -3.700 |
| SiH3Cl | chlorosilane | 5.676 | 9.113 | -3.437 |
| Cl2CS | Thiophosgene | 8.060 | 9.573 | -1.513 |
| CH2Cl2 | Methylene chloride | 5.276 | 6.659 | -1.383 |
| C2H6O2S | Dimethyl sulfone | 7.219 | 8.401 | -1.182 |
| C2H4S | Thiirane | 5.784 | 6.910 | -1.125 |
| Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.793 | 17.886 | -1.093 |
| S | Sulfur atom | 1.867 | 2.900 | -1.033 |
| C6H5OCH3 | Anisole | 12.074 | 13.100 | -1.025 |
| CF2Cl2 | difluorodichloromethane | 5.418 | 6.370 | -0.952 |
| OCS | Carbonyl sulfide | 4.193 | 5.090 | -0.897 |
| CH3CH2SH | ethanethiol | 6.483 | 7.380 | -0.896 |
| C6H5F | Fluorobenzene | 9.311 | 10.200 | -0.889 |
| C6H5OH | phenol | 10.050 | 10.909 | -0.859 |
| H2S | Hydrogen sulfide | 2.772 | 3.631 | -0.859 |
| C2H8N2 | Ethylenediamine | 6.342 | 7.200 | -0.858 |
| Cl | Chlorine atom | 1.343 | 2.180 | -0.837 |
| C6H10O | cyclohexanone | 10.241 | 11.061 | -0.819 |
| C3H8O2 | Methane, dimethoxy- | 6.889 | 7.700 | -0.810 |
| C6H5CHCH2 | Styrene | 13.617 | 14.409 | -0.792 |
| CH3Cl | Methyl chloride | 3.643 | 4.416 | -0.773 |
| SO2 | Sulfur dioxide | 3.116 | 3.882 | -0.766 |
| HCl | Hydrogen chloride | 1.789 | 2.515 | -0.726 |
| SO3 | Sulfur trioxide | 3.576 | 4.297 | -0.722 |
| F2SO | Thionyl Fluoride | 3.254 | 3.927 | -0.673 |
| CH3COCH2CH3 | 2-Butanone | 7.542 | 8.190 | -0.648 |
| C5H11N | Piperidine | 9.672 | 10.320 | -0.648 |
| CH2CHCHO | Acrolein | 5.746 | 6.379 | -0.633 |
| CH3NO2 | Methane, nitro- | 4.168 | 4.800 | -0.632 |
| C2F6 | hexafluoroethane | 4.060 | 4.668 | -0.608 |
| C3H8O2 | Methane, dimethoxy- | 7.097 | 7.700 | -0.603 |
| C5H11N | Piperidine | 9.744 | 10.320 | -0.576 |
| C6H5CH3 | toluene | 11.294 | 11.861 | -0.567 |
| CH3SH | Methanethiol | 4.638 | 5.186 | -0.549 |
| Si2H6 | disilane | 8.879 | 9.410 | -0.530 |
| CH2F2 | Methane, difluoro- | 2.233 | 2.761 | -0.528 |
| CH2CHCH2CH2CH3 | 1-pentene | 9.142 | 9.650 | -0.508 |
| CH3COCH3 | Acetone | 5.804 | 6.270 | -0.466 |
| C | Carbon atom | 1.314 | 1.760 | -0.446 |
| PF5 | Phosphorus pentafluoride | 3.239 | 3.650 | -0.411 |
| O | Oxygen atom | 0.402 | 0.802 | -0.400 |
| C7H16 | heptane | 12.978 | 13.371 | -0.392 |
| CH3NH2 | methyl amine | 3.372 | 3.754 | -0.382 |
| H | Hydrogen atom | 0.286 | 0.667 | -0.381 |
| SiH4 | Silane | 4.418 | 4.777 | -0.359 |
| C3H7OH | 1-Propanol | 6.312 | 6.670 | -0.358 |
| F | Fluorine atom | 0.242 | 0.557 | -0.315 |
| PH3 | Phosphine | 3.938 | 4.237 | -0.298 |
| C4H2 | Diacetylene | 6.516 | 6.811 | -0.295 |
| FCN | Cyanogen fluoride | 2.302 | 2.550 | -0.248 |
| Ne | Neon atom | 0.155 | 0.381 | -0.226 |
| C2H5F | fluoroethane | 3.973 | 4.164 | -0.191 |
| HD | Deuterium hydride | 0.600 | 0.791 | -0.191 |
| C6H5CN | phenyl cyanide | 11.800 | 11.981 | -0.180 |
| CH3CHO | Acetaldehyde | 4.102 | 4.278 | -0.176 |
| He | Helium atom | 0.097 | 0.208 | -0.112 |
| H2+ | Hydrogen cation | 0.404 | 0.469 | -0.066 |
| C3H2N2 | Malononitrile | 5.736 | 5.790 | -0.054 |
| C12H10 | biphenyl | 19.916 | 19.640 | 0.276 |