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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 |
|---|---|---|---|---|
| SiH3Cl | chlorosilane | 6.467 | 9.113 | -2.646 |
| CS2 | Carbon disulfide | 8.210 | 8.749 | -0.539 |
| N2O4 | Dinitrogen tetroxide | 6.041 | 6.495 | -0.454 |
| BCl3 | Borane, trichloro- | 8.253 | 8.700 | -0.447 |
| BrCN | Cyanogen bromide | 5.536 | 5.824 | -0.288 |
| C2H4S | Thiirane | 6.697 | 6.910 | -0.212 |
| CH2Cl2 | Methylene chloride | 6.451 | 6.659 | -0.209 |
| C3H6 | Cyclopropane | 5.464 | 5.640 | -0.176 |
| C2H4O | Ethylene oxide | 4.288 | 4.431 | -0.143 |
| NO2 | Nitrogen dioxide | 2.771 | 2.910 | -0.140 |
| N2O | Nitrous oxide | 2.882 | 2.998 | -0.116 |
| CH3SCH3 | Dimethyl sulfide | 7.441 | 7.550 | -0.109 |
| CH3Br | methyl bromide | 5.514 | 5.610 | -0.096 |
| AsH3 | Arsine | 5.377 | 5.468 | -0.091 |
| CH2CO | Ketene | 4.309 | 4.400 | -0.090 |
| H2CO | Formaldehyde | 2.683 | 2.770 | -0.087 |
| CH2F2 | Methane, difluoro- | 2.684 | 2.761 | -0.077 |
| CH2CHCHO | Acrolein | 6.305 | 6.379 | -0.075 |
| CH3CH2OH | Ethanol | 5.041 | 5.112 | -0.072 |
| CH3OCH3 | Dimethyl ether | 5.103 | 5.160 | -0.057 |
| H2Se | Hydrogen selenide | 4.716 | 4.770 | -0.054 |
| HCN | Hydrogen cyanide | 2.542 | 2.593 | -0.052 |
| H2O | Water | 1.457 | 1.501 | -0.044 |
| CH3CH2CHO | Propanal | 6.313 | 6.350 | -0.037 |
| NF3 | Nitrogen trifluoride | 2.775 | 2.810 | -0.035 |
| Cl2 | Chlorine diatomic | 4.586 | 4.610 | -0.024 |
| OCS | Carbonyl sulfide | 5.071 | 5.090 | -0.019 |
| CH3CCH | propyne | 5.533 | 5.550 | -0.017 |
| B2H6 | Diborane | 5.103 | 5.115 | -0.012 |
| C2H4 | Ethylene | 4.176 | 4.188 | -0.011 |
| CO | Carbon monoxide | 1.945 | 1.953 | -0.008 |
| CH3OH | Methyl alcohol | 3.204 | 3.210 | -0.006 |
| CH2Br2 | dibromomethane | 8.675 | 8.680 | -0.005 |
| HBr | hydrogen bromide | 3.612 | 3.616 | -0.004 |
| CHF3 | Methane, trifluoro- | 2.809 | 2.801 | 0.008 |
| O2 | Oxygen diatomic | 1.572 | 1.562 | 0.010 |
| CH3Cl | Methyl chloride | 4.432 | 4.416 | 0.016 |
| C2H5CN | ethyl cyanide | 6.262 | 6.240 | 0.022 |
| C2H2 | Acetylene | 3.514 | 3.487 | 0.027 |
| C4H4O | Furan | 7.257 | 7.230 | 0.027 |
| NO | Nitric oxide | 1.731 | 1.698 | 0.033 |
| CH3F | Methyl fluoride | 2.577 | 2.540 | 0.037 |
| HCOOH | Formic acid | 3.358 | 3.319 | 0.039 |
| CH3CH2SH | ethanethiol | 7.422 | 7.380 | 0.043 |
| H2 | Hydrogen diatomic | 0.832 | 0.787 | 0.045 |
| SO2 | Sulfur dioxide | 3.927 | 3.882 | 0.045 |
| CO2 | Carbon dioxide | 2.552 | 2.507 | 0.045 |
| HF | Hydrogen fluoride | 0.848 | 0.800 | 0.048 |
| NH3 | Ammonia | 2.157 | 2.103 | 0.054 |
| N2 | Nitrogen diatomic | 1.767 | 1.710 | 0.057 |
| CH3CH2SH | ethanethiol | 7.440 | 7.380 | 0.061 |
| CH3COCH3 | Acetone | 6.336 | 6.270 | 0.066 |
| CF3Cl | Methane, chlorotrifluoro- | 4.717 | 4.650 | 0.067 |
| SiH4 | Silane | 4.858 | 4.777 | 0.081 |
| F2 | Fluorine diatomic | 1.247 | 1.160 | 0.087 |
| CH4 | Methane | 2.539 | 2.448 | 0.091 |
| C6H5CHO | benzaldehyde | 12.898 | 12.800 | 0.098 |
| C2H6 | Ethane | 4.325 | 4.226 | 0.099 |
| GeF4 | Germanium tetrafluoride | 4.151 | 4.050 | 0.101 |
| H2S | Hydrogen sulfide | 3.733 | 3.631 | 0.103 |
| CH2CHCH3 | Propene | 6.093 | 5.990 | 0.103 |
| HCl | Hydrogen chloride | 2.618 | 2.515 | 0.104 |
| Si2H6 | disilane | 9.515 | 9.410 | 0.105 |
| CH2CHCHO | Acrolein | 6.488 | 6.379 | 0.109 |
| CF3Br | Bromotrifluoromethane | 5.765 | 5.650 | 0.115 |
| HCOOH | Formic acid | 3.436 | 3.319 | 0.117 |
| CH3NH2 | methyl amine | 3.899 | 3.754 | 0.146 |
| C3H7OH | 1-Propanol | 6.818 | 6.670 | 0.149 |
| CH3SOCH3 | Dimethyl sulfoxide | 8.125 | 7.969 | 0.156 |
| CH3CN | Acetonitrile | 4.436 | 4.280 | 0.156 |
| C2H5Br | Ethyl bromide | 7.445 | 7.280 | 0.165 |
| SO3 | Sulfur trioxide | 4.469 | 4.297 | 0.171 |
| C4H8O2 | Ethyl acetate | 8.793 | 8.620 | 0.173 |
| As4 | Arsenic tetramer | 17.480 | 17.293 | 0.187 |
| C3H8 | Propane | 6.156 | 5.921 | 0.234 |
| CF2Cl2 | difluorodichloromethane | 6.610 | 6.370 | 0.240 |
| Br2 | Bromine diatomic | 6.694 | 6.431 | 0.263 |
| CH3CHO | Acetaldehyde | 4.579 | 4.278 | 0.301 |
| SF6 | Sulfur Hexafluoride | 4.819 | 4.490 | 0.329 |
| CHCl3 | Chloroform | 8.465 | 8.129 | 0.336 |
| C6H6 | Benzene | 10.306 | 9.959 | 0.346 |
| CH3SH | Methanethiol | 5.548 | 5.186 | 0.361 |
| PH3 | Phosphine | 4.649 | 4.237 | 0.413 |
| CCl4 | Carbon tetrachloride | 10.417 | 10.002 | 0.414 |
| CH2CCH2 | allene | 6.148 | 5.690 | 0.458 |
| PF5 | Phosphorus pentafluoride | 4.127 | 3.650 | 0.477 |
| GeH4 | Germane | 5.298 | 4.770 | 0.528 |
| N2 | Nitrogen diatomic | 3.019 | 1.710 | 1.309 |