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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 |
|---|---|---|---|---|
| NO2 | Nitrogen dioxide | -22.085 | 2.910 | -24.995 |
| N2 | Nitrogen diatomic | -4.678 | 1.710 | -6.388 |
| SiH3Cl | chlorosilane | 5.784 | 9.113 | -3.330 |
| H2+ | Hydrogen cation | -1.744 | 0.469 | -2.213 |
| BeH2 | beryllium dihydride | 2.674 | 4.340 | -1.666 |
| PBr3 | Phosphorus tribromide | 12.906 | 14.380 | -1.474 |
| O3 | Ozone | 1.907 | 3.079 | -1.172 |
| BCl3 | Borane, trichloro- | 7.603 | 8.700 | -1.097 |
| Cl2CS | Thiophosgene | 8.525 | 9.573 | -1.047 |
| CH2Cl2 | Methylene chloride | 5.669 | 6.659 | -0.991 |
| CH2Br2 | dibromomethane | 7.699 | 8.680 | -0.981 |
| CS2 | Carbon disulfide | 7.823 | 8.749 | -0.925 |
| C2H4S | Thiirane | 6.074 | 6.910 | -0.836 |
| BrCN | Cyanogen bromide | 5.009 | 5.824 | -0.814 |
| H2Se | Hydrogen selenide | 3.979 | 4.770 | -0.791 |
| CH3SCH3 | Dimethyl sulfide | 6.779 | 7.550 | -0.771 |
| Cl2 | Chlorine diatomic | 3.842 | 4.610 | -0.768 |
| CH3Br | methyl bromide | 4.883 | 5.610 | -0.727 |
| Si2H6 | disilane | 8.692 | 9.410 | -0.718 |
| C6H5CHO | benzaldehyde | 12.100 | 12.800 | -0.700 |
| CCl4 | Carbon tetrachloride | 9.324 | 10.002 | -0.678 |
| CH3CH2SH | ethanethiol | 6.718 | 7.380 | -0.661 |
| CH2CHCHO | Acrolein | 5.728 | 6.379 | -0.651 |
| AsH3 | Arsine | 4.821 | 5.468 | -0.647 |
| CHCl3 | Chloroform | 7.497 | 8.129 | -0.633 |
| CH3CH2SH | ethanethiol | 6.761 | 7.380 | -0.619 |
| HBr | hydrogen bromide | 3.001 | 3.616 | -0.614 |
| CH3CCH | propyne | 4.948 | 5.550 | -0.602 |
| Br2 | Bromine diatomic | 5.857 | 6.431 | -0.575 |
| As4 | Arsenic tetramer | 16.720 | 17.293 | -0.573 |
| C4H4O | Furan | 6.667 | 7.230 | -0.563 |
| H2S | Hydrogen sulfide | 3.068 | 3.631 | -0.563 |
| CF3Br | Bromotrifluoromethane | 5.104 | 5.650 | -0.546 |
| CH3SOCH3 | Dimethyl sulfoxide | 7.434 | 7.969 | -0.535 |
| C2H5Br | Ethyl bromide | 6.749 | 7.280 | -0.531 |
| P | Phosphorus atom | 3.101 | 3.630 | -0.529 |
| CH3Cl | Methyl chloride | 3.899 | 4.416 | -0.517 |
| CF2Cl2 | difluorodichloromethane | 5.857 | 6.370 | -0.514 |
| CH2CHCHO | Acrolein | 5.875 | 6.379 | -0.504 |
| C2H4 | Ethylene | 3.687 | 4.188 | -0.501 |
| CF3Cl | Methane, chlorotrifluoro- | 4.153 | 4.650 | -0.497 |
| N2H4 | Hydrazine | 2.976 | 3.460 | -0.485 |
| C3H6 | Cyclopropane | 5.159 | 5.640 | -0.481 |
| C2N2 | Cyanogen | 4.533 | 5.015 | -0.481 |
| NF3 | Nitrogen trifluoride | 2.339 | 2.810 | -0.471 |
| CH3CH2OH | Ethanol | 4.648 | 5.112 | -0.464 |
| CH3OCH3 | Dimethyl ether | 4.696 | 5.160 | -0.464 |
| CH3CH2CHO | Propanal | 5.891 | 6.350 | -0.458 |
| CH2CHCH3 | Propene | 5.533 | 5.990 | -0.457 |
| C2H4O | Ethylene oxide | 3.978 | 4.431 | -0.452 |
| O2 | Oxygen diatomic | 1.113 | 1.562 | -0.449 |
| CH2CO | Ketene | 3.952 | 4.400 | -0.447 |
| O2 | Oxygen diatomic | 1.116 | 1.562 | -0.446 |
| GeF4 | Germanium tetrafluoride | 3.608 | 4.050 | -0.442 |
| HCl | Hydrogen chloride | 2.074 | 2.515 | -0.441 |
| CH3CH2CH2CH3 | Butane | 7.579 | 8.020 | -0.440 |
| C2H2 | Acetylene | 3.047 | 3.487 | -0.439 |
| SiH4 | Silane | 4.343 | 4.777 | -0.434 |
| SF6 | Sulfur Hexafluoride | 4.063 | 4.490 | -0.427 |
| C2H5CN | ethyl cyanide | 5.823 | 6.240 | -0.417 |
| CH2F2 | Methane, difluoro- | 2.368 | 2.761 | -0.392 |
| NO | Nitric oxide | 1.313 | 1.698 | -0.385 |
| H2CO | Formaldehyde | 2.398 | 2.770 | -0.372 |
| CH3COCH3 | Acetone | 5.913 | 6.270 | -0.356 |
| B2H6 | Diborane | 4.759 | 5.115 | -0.356 |
| CH3NO2 | Methane, nitro- | 4.447 | 4.800 | -0.353 |
| SO2 | Sulfur dioxide | 3.531 | 3.882 | -0.351 |
| OCS | Carbonyl sulfide | 4.748 | 5.090 | -0.342 |
| CHF3 | Methane, trifluoro- | 2.464 | 2.801 | -0.337 |
| CH3OH | Methyl alcohol | 2.876 | 3.210 | -0.334 |
| H2O | Water | 1.173 | 1.501 | -0.328 |
| CHONH2 | formamide | 3.753 | 4.080 | -0.327 |
| CHONH2 | formamide | 3.753 | 4.080 | -0.327 |
| NH3 | Ammonia | 1.779 | 2.103 | -0.324 |
| C6H6 | Benzene | 9.636 | 9.959 | -0.323 |
| HCN | Hydrogen cyanide | 2.283 | 2.593 | -0.310 |
| N2O | Nitrous oxide | 2.690 | 2.998 | -0.308 |
| C4H8O2 | Ethyl acetate | 8.313 | 8.620 | -0.307 |
| C3H7OH | 1-Propanol | 6.375 | 6.670 | -0.295 |
| CH3SH | Methanethiol | 4.901 | 5.186 | -0.286 |
| HCOOH | Formic acid | 3.050 | 3.319 | -0.270 |
| SO3 | Sulfur trioxide | 4.032 | 4.297 | -0.266 |
| F2 | Fluorine diatomic | 0.901 | 1.160 | -0.260 |
| CH3NH2 | methyl amine | 3.495 | 3.754 | -0.258 |
| CH3F | Methyl fluoride | 2.305 | 2.540 | -0.235 |
| HCOOH | Formic acid | 3.100 | 3.319 | -0.219 |
| CH2CCH2 | allene | 5.476 | 5.690 | -0.214 |
| CH3CN | Acetonitrile | 4.069 | 4.280 | -0.211 |
| CO | Carbon monoxide | 1.769 | 1.953 | -0.184 |
| C2H6 | Ethane | 4.045 | 4.226 | -0.181 |
| HF | Hydrogen fluoride | 0.631 | 0.800 | -0.169 |
| N2 | Nitrogen diatomic | 1.556 | 1.710 | -0.154 |
| CH4 | Methane | 2.301 | 2.448 | -0.147 |
| H2 | Hydrogen diatomic | 0.651 | 0.787 | -0.137 |
| PF5 | Phosphorus pentafluoride | 3.516 | 3.650 | -0.134 |
| PH3 | Phosphine | 4.111 | 4.237 | -0.126 |
| CO | Carbon monoxide | 1.835 | 1.953 | -0.118 |
| C3H8 | Propane | 5.808 | 5.921 | -0.113 |
| CO2 | Carbon dioxide | 2.425 | 2.507 | -0.082 |
| CH3CHO | Acetaldehyde | 4.201 | 4.278 | -0.077 |
| GeH4 | Germane | 4.767 | 4.770 | -0.003 |
| Li | Lithium atom | 24.454 | 24.330 | 0.124 |
| Be | Beryllium atom | 6.212 | 5.600 | 0.612 |
| CaO | Calcium monoxide | 10.503 | 2.841 | 7.663 |