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 |
---|---|---|---|---|
BeH2 | beryllium dihydride | 2.370 | 4.340 | -1.971 |
CS2 | Carbon disulfide | 6.849 | 8.749 | -1.900 |
Cl2 | Chlorine diatomic | 2.723 | 4.610 | -1.887 |
Si2H6 | disilane | 7.852 | 9.410 | -1.558 |
H2S | Hydrogen sulfide | 2.182 | 3.631 | -1.449 |
CH3Cl | Methyl chloride | 3.002 | 4.416 | -1.414 |
CH3SH | Methanethiol | 3.925 | 5.186 | -1.262 |
HCl | Hydrogen chloride | 1.264 | 2.515 | -1.250 |
C2H4O | Ethylene oxide | 3.320 | 4.431 | -1.111 |
N2O | Nitrous oxide | 1.942 | 2.998 | -1.056 |
SiH4 | Silane | 3.764 | 4.777 | -1.013 |
C2H4 | Ethylene | 3.182 | 4.188 | -1.006 |
BF3 | Borane, trifluoro- | 1.443 | 2.420 | -0.976 |
PH3 | Phosphine | 3.362 | 4.237 | -0.874 |
CH2CCH2 | allene | 4.816 | 5.690 | -0.874 |
CO2 | Carbon dioxide | 1.660 | 2.507 | -0.847 |
HCN | Hydrogen cyanide | 1.790 | 2.593 | -0.803 |
H2O | Water | 0.727 | 1.501 | -0.774 |
C2H6 | Ethane | 3.526 | 4.226 | -0.701 |
NO | Nitric oxide | 1.044 | 1.698 | -0.654 |
CO | Carbon monoxide | 1.380 | 1.953 | -0.573 |
O2 | Oxygen diatomic | 1.002 | 1.562 | -0.560 |
N2 | Nitrogen diatomic | 1.202 | 1.710 | -0.509 |
F2 | Fluorine diatomic | 0.670 | 1.160 | -0.490 |
HF | Hydrogen fluoride | 0.345 | 0.800 | -0.455 |
Li | Lithium atom | 24.919 | 24.330 | 0.589 |
Be | Beryllium atom | 6.541 | 5.600 | 0.941 |
MgO | magnesium oxide | 10.265 | 1.750 | 8.515 |