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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 | 2.920 | 7.483 | -4.564 |
| ClF3 | Chlorine trifluoride | 3.566 | 7.483 | -3.917 |
| SiH3Cl | chlorosilane | 5.273 | 9.113 | -3.840 |
| BeH2 | beryllium dihydride | 2.609 | 4.340 | -1.732 |
| CS2 | Carbon disulfide | 7.033 | 8.749 | -1.716 |
| CF2Cl2 | difluorodichloromethane | 5.040 | 6.370 | -1.330 |
| Cl2 | Chlorine diatomic | 3.403 | 4.610 | -1.207 |
| CF3Cl | Methane, chlorotrifluoro- | 3.477 | 4.650 | -1.174 |
| CH3CH2SH | ethanethiol | 6.208 | 7.380 | -1.171 |
| SO3 | Sulfur trioxide | 3.127 | 4.297 | -1.170 |
| Si2H6 | disilane | 8.246 | 9.410 | -1.164 |
| CH3CH2SH | ethanethiol | 6.237 | 7.380 | -1.142 |
| SO2 | Sulfur dioxide | 2.866 | 3.882 | -1.017 |
| H2S | Hydrogen sulfide | 2.707 | 3.631 | -0.923 |
| PF5 | Phosphorus pentafluoride | 2.753 | 3.650 | -0.897 |
| CH3Cl | Methyl chloride | 3.529 | 4.416 | -0.887 |
| C2H4O | Ethylene oxide | 3.612 | 4.431 | -0.818 |
| CHF3 | Methane, trifluoro- | 2.020 | 2.801 | -0.781 |
| HCl | Hydrogen chloride | 1.744 | 2.515 | -0.770 |
| N2O | Nitrous oxide | 2.238 | 2.998 | -0.760 |
| CH2F2 | Methane, difluoro- | 2.021 | 2.761 | -0.740 |
| CH3SH | Methanethiol | 4.494 | 5.186 | -0.693 |
| BF3 | Borane, trifluoro- | 1.735 | 2.420 | -0.684 |
| SiH4 | Silane | 4.102 | 4.777 | -0.675 |
| C2H4 | Ethylene | 3.531 | 4.188 | -0.657 |
| H2CO | Formaldehyde | 2.121 | 2.770 | -0.648 |
| CO2 | Carbon dioxide | 1.948 | 2.507 | -0.559 |
| H2O | Water | 0.956 | 1.501 | -0.545 |
| HCN | Hydrogen cyanide | 2.072 | 2.593 | -0.521 |
| CH3F | Methyl fluoride | 2.064 | 2.540 | -0.476 |
| PH3 | Phosphine | 3.787 | 4.237 | -0.450 |
| NO | Nitric oxide | 1.254 | 1.698 | -0.444 |
| C2H6 | Ethane | 3.819 | 4.226 | -0.407 |
| CH2CCH2 | allene | 5.301 | 5.690 | -0.389 |
| CO | Carbon monoxide | 1.593 | 1.953 | -0.360 |
| O2 | Oxygen diatomic | 1.204 | 1.562 | -0.358 |
| F2 | Fluorine diatomic | 0.823 | 1.160 | -0.337 |
| N2 | Nitrogen diatomic | 1.400 | 1.710 | -0.310 |
| HF | Hydrogen fluoride | 0.492 | 0.800 | -0.308 |
| Li | Lithium atom | 25.075 | 24.330 | 0.745 |
| Be | Beryllium atom | 6.715 | 5.600 | 1.115 |
| CaO | Calcium monoxide | 4.471 | 2.841 | 1.631 |
| MgO | magnesium oxide | 9.323 | 1.750 | 7.573 |