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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 | 3.143 | 7.483 | -4.340 |
ClF3 | Chlorine trifluoride | 3.726 | 7.483 | -3.758 |
SiH3Cl | chlorosilane | 5.554 | 9.113 | -3.559 |
CH2Cl2 | Methylene chloride | 5.251 | 6.659 | -1.408 |
Cl2 | Chlorine diatomic | 3.432 | 4.610 | -1.178 |
CF2Cl2 | difluorodichloromethane | 5.350 | 6.370 | -1.021 |
CF3Cl | Methane, chlorotrifluoro- | 3.743 | 4.650 | -0.907 |
CH3CH2SH | ethanethiol | 6.479 | 7.380 | -0.901 |
H2S | Hydrogen sulfide | 2.775 | 3.631 | -0.856 |
CH3CH2SH | ethanethiol | 6.526 | 7.380 | -0.854 |
SO2 | Sulfur dioxide | 3.070 | 3.882 | -0.812 |
SO3 | Sulfur trioxide | 3.496 | 4.297 | -0.801 |
CH3Cl | Methyl chloride | 3.652 | 4.416 | -0.764 |
HCl | Hydrogen chloride | 1.811 | 2.515 | -0.703 |
Si2H6 | disilane | 8.735 | 9.410 | -0.675 |
C2H4 | Ethylene | 3.542 | 4.188 | -0.646 |
CHF3 | Methane, trifluoro- | 2.218 | 2.801 | -0.583 |
CH2F2 | Methane, difluoro- | 2.188 | 2.761 | -0.573 |
PF5 | Phosphorus pentafluoride | 3.111 | 3.650 | -0.539 |
H2CO | Formaldehyde | 2.239 | 2.770 | -0.531 |
CH3SH | Methanethiol | 4.665 | 5.186 | -0.522 |
SiH4 | Silane | 4.275 | 4.777 | -0.503 |
H2O | Water | 1.037 | 1.501 | -0.465 |
HCN | Hydrogen cyanide | 2.141 | 2.593 | -0.452 |
NO | Nitric oxide | 1.288 | 1.698 | -0.411 |
O2 | Oxygen diatomic | 1.153 | 1.562 | -0.409 |
CO2 | Carbon dioxide | 2.118 | 2.507 | -0.389 |
CH3F | Methyl fluoride | 2.183 | 2.540 | -0.357 |
F2 | Fluorine diatomic | 0.808 | 1.160 | -0.353 |
CO | Carbon monoxide | 1.672 | 1.953 | -0.281 |
N2 | Nitrogen diatomic | 1.448 | 1.710 | -0.263 |
CaO | Calcium monoxide | 5.771 | 2.841 | 2.931 |