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 |
---|---|---|---|---|
Li | Lithium atom | 20.842 | 24.330 | -3.488 |
Cl2 | Chlorine diatomic | 2.699 | 4.610 | -1.911 |
CS2 | Carbon disulfide | 6.863 | 8.749 | -1.886 |
BeH2 | beryllium dihydride | 2.570 | 4.340 | -1.771 |
H2S | Hydrogen sulfide | 2.246 | 3.631 | -1.385 |
CH3Cl | Methyl chloride | 3.087 | 4.416 | -1.329 |
HCl | Hydrogen chloride | 1.302 | 2.515 | -1.213 |
CH3SH | Methanethiol | 4.045 | 5.186 | -1.142 |
Si2H6 | disilane | 8.332 | 9.410 | -1.077 |
C2H4 | Ethylene | 3.213 | 4.188 | -0.975 |
N2O | Nitrous oxide | 2.047 | 2.998 | -0.950 |
C2H4O | Ethylene oxide | 3.527 | 4.431 | -0.904 |
CH2CCH2 | allene | 4.867 | 5.690 | -0.823 |
SiH4 | Silane | 3.992 | 4.777 | -0.785 |
PH3 | Phosphine | 3.474 | 4.237 | -0.763 |
HCN | Hydrogen cyanide | 1.836 | 2.593 | -0.757 |
BF3 | Borane, trifluoro- | 1.700 | 2.420 | -0.720 |
H2O | Water | 0.801 | 1.501 | -0.700 |
CO2 | Carbon dioxide | 1.815 | 2.507 | -0.692 |
O2 | Oxygen diatomic | 0.919 | 1.562 | -0.643 |
NO | Nitric oxide | 1.056 | 1.698 | -0.642 |
C2H6 | Ethane | 3.665 | 4.226 | -0.562 |
F2 | Fluorine diatomic | 0.628 | 1.160 | -0.532 |
CO | Carbon monoxide | 1.437 | 1.953 | -0.516 |
N2 | Nitrogen diatomic | 1.223 | 1.710 | -0.487 |
HF | Hydrogen fluoride | 0.378 | 0.800 | -0.422 |
Be | Beryllium atom | 6.164 | 5.600 | 0.564 |
MgO | magnesium oxide | 6.963 | 1.750 | 5.213 |