| |
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 |
|---|---|---|---|---|
| N2 | Nitrogen diatomic | -2.244 | 1.710 | -3.954 |
| SiH3Cl | chlorosilane | 6.297 | 9.113 | -2.816 |
| NO2 | Nitrogen dioxide | 1.482 | 2.910 | -1.428 |
| BCl3 | Borane, trichloro- | 8.219 | 8.700 | -0.481 |
| BrCN | Cyanogen bromide | 5.518 | 5.824 | -0.306 |
| CH2Cl2 | Methylene chloride | 6.411 | 6.659 | -0.249 |
| Si2H6 | disilane | 9.199 | 9.410 | -0.210 |
| O2 | Oxygen diatomic | 1.379 | 1.562 | -0.183 |
| AsH3 | Arsine | 5.294 | 5.468 | -0.174 |
| NO | Nitric oxide | 1.526 | 1.698 | -0.172 |
| CH3Br | methyl bromide | 5.457 | 5.610 | -0.153 |
| C2H4S | Thiirane | 6.766 | 6.910 | -0.144 |
| CH2Br2 | dibromomethane | 8.540 | 8.680 | -0.140 |
| SiH4 | Silane | 4.641 | 4.777 | -0.136 |
| C3H6 | Cyclopropane | 5.504 | 5.640 | -0.136 |
| H2Se | Hydrogen selenide | 4.635 | 4.770 | -0.135 |
| CH3SCH3 | Dimethyl sulfide | 7.427 | 7.550 | -0.123 |
| B2H6 | Diborane | 4.998 | 5.115 | -0.118 |
| CH3OCH3 | Dimethyl ether | 5.054 | 5.160 | -0.106 |
| CH3CCH | propyne | 5.451 | 5.550 | -0.099 |
| CH3CH2OH | Ethanol | 5.015 | 5.112 | -0.097 |
| CH2F2 | Methane, difluoro- | 2.667 | 2.761 | -0.094 |
| CH2CHCHO | Acrolein | 6.286 | 6.379 | -0.093 |
| C2H4O | Ethylene oxide | 4.338 | 4.431 | -0.093 |
| H2CO | Formaldehyde | 2.680 | 2.770 | -0.090 |
| HBr | hydrogen bromide | 3.526 | 3.616 | -0.089 |
| CS2 | Carbon disulfide | 8.667 | 8.749 | -0.082 |
| CH3CH2CHO | Propanal | 6.280 | 6.350 | -0.070 |
| HCN | Hydrogen cyanide | 2.545 | 2.593 | -0.048 |
| C2H4 | Ethylene | 4.148 | 4.188 | -0.040 |
| H2O | Water | 1.464 | 1.501 | -0.037 |
| CH3OH | Methyl alcohol | 3.193 | 3.210 | -0.017 |
| NF3 | Nitrogen trifluoride | 2.797 | 2.810 | -0.013 |
| Cl2 | Chlorine diatomic | 4.599 | 4.610 | -0.011 |
| C2H5CN | ethyl cyanide | 6.231 | 6.240 | -0.009 |
| CH3Cl | Methyl chloride | 4.411 | 4.416 | -0.005 |
| H2 | Hydrogen diatomic | 0.784 | 0.787 | -0.003 |
| C2H2 | Acetylene | 3.492 | 3.487 | 0.005 |
| CHF3 | Methane, trifluoro- | 2.806 | 2.801 | 0.005 |
| CH3CH2SH | ethanethiol | 7.385 | 7.380 | 0.005 |
| CH3F | Methyl fluoride | 2.554 | 2.540 | 0.014 |
| CH3CH2SH | ethanethiol | 7.394 | 7.380 | 0.015 |
| CH2CHCH3 | Propene | 6.019 | 5.990 | 0.030 |
| GeF4 | Germanium tetrafluoride | 4.084 | 4.050 | 0.034 |
| HF | Hydrogen fluoride | 0.840 | 0.800 | 0.040 |
| CO | Carbon monoxide | 1.998 | 1.953 | 0.045 |
| CF3Br | Bromotrifluoromethane | 5.702 | 5.650 | 0.051 |
| CH3COCH3 | Acetone | 6.322 | 6.270 | 0.052 |
| CF3Cl | Methane, chlorotrifluoro- | 4.704 | 4.650 | 0.054 |
| N2 | Nitrogen diatomic | 1.766 | 1.710 | 0.056 |
| NH3 | Ammonia | 2.160 | 2.103 | 0.057 |
| H2S | Hydrogen sulfide | 3.689 | 3.631 | 0.058 |
| CH4 | Methane | 2.507 | 2.448 | 0.059 |
| F2 | Fluorine diatomic | 1.220 | 1.160 | 0.059 |
| HCl | Hydrogen chloride | 2.576 | 2.515 | 0.061 |
| C2H6 | Ethane | 4.290 | 4.226 | 0.064 |
| N2O | Nitrous oxide | 3.066 | 2.998 | 0.068 |
| C2H5Br | Ethyl bromide | 7.353 | 7.280 | 0.072 |
| CH2CHCHO | Acrolein | 6.453 | 6.379 | 0.074 |
| CH2CO | Ketene | 4.496 | 4.400 | 0.097 |
| HCOOH | Formic acid | 3.425 | 3.319 | 0.106 |
| C3H7OH | 1-Propanol | 6.783 | 6.670 | 0.114 |
| CH3CN | Acetonitrile | 4.409 | 4.280 | 0.129 |
| CH3NH2 | methyl amine | 3.886 | 3.754 | 0.133 |
| C4H4O | Furan | 7.364 | 7.230 | 0.134 |
| HCOOH | Formic acid | 3.491 | 3.319 | 0.171 |
| C3H8 | Propane | 6.108 | 5.921 | 0.186 |
| CF2Cl2 | difluorodichloromethane | 6.576 | 6.370 | 0.206 |
| C4H8O2 | Ethyl acetate | 8.826 | 8.620 | 0.206 |
| CH3SOCH3 | Dimethyl sulfoxide | 8.188 | 7.969 | 0.218 |
| CO2 | Carbon dioxide | 2.732 | 2.507 | 0.225 |
| Br2 | Bromine diatomic | 6.661 | 6.431 | 0.230 |
| OCS | Carbonyl sulfide | 5.337 | 5.090 | 0.247 |
| CHCl3 | Chloroform | 8.404 | 8.129 | 0.275 |
| CH3CHO | Acetaldehyde | 4.555 | 4.278 | 0.277 |
| C6H5CHO | benzaldehyde | 13.079 | 12.800 | 0.278 |
| SO2 | Sulfur dioxide | 4.192 | 3.882 | 0.309 |
| GeH4 | Germane | 5.085 | 4.770 | 0.315 |
| PH3 | Phosphine | 4.576 | 4.237 | 0.340 |
| CH3SH | Methanethiol | 5.532 | 5.186 | 0.346 |
| CCl4 | Carbon tetrachloride | 10.356 | 10.002 | 0.353 |
| SF6 | Sulfur Hexafluoride | 4.851 | 4.490 | 0.361 |
| CH2CCH2 | allene | 6.105 | 5.690 | 0.415 |
| PF5 | Phosphorus pentafluoride | 4.131 | 3.650 | 0.482 |
| SO3 | Sulfur trioxide | 4.804 | 4.297 | 0.507 |
| C6H6 | Benzene | 10.527 | 9.959 | 0.568 |
| As4 | Arsenic tetramer | 18.125 | 17.293 | 0.832 |