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 |
---|---|---|---|---|
Cl2 | Chlorine diatomic | 2.598 | 4.610 | -2.012 |
BeH2 | beryllium dihydride | 2.401 | 4.340 | -1.939 |
H2S | Hydrogen sulfide | 2.174 | 3.631 | -1.456 |
CH3Cl | Methyl chloride | 3.004 | 4.416 | -1.411 |
Si2H6 | disilane | 8.042 | 9.410 | -1.367 |
CH3SH | Methanethiol | 3.927 | 5.186 | -1.259 |
HCl | Hydrogen chloride | 1.257 | 2.515 | -1.258 |
C2H4 | Ethylene | 3.092 | 4.188 | -1.096 |
CH2CCH2 | allene | 4.643 | 5.690 | -1.047 |
SiH4 | Silane | 3.835 | 4.777 | -0.942 |
PH3 | Phosphine | 3.368 | 4.237 | -0.869 |
O2 | Oxygen diatomic | 0.711 | 1.562 | -0.851 |
NO | Nitric oxide | 0.863 | 1.698 | -0.835 |
H2CO | Formaldehyde | 1.958 | 2.770 | -0.812 |
NH3 | Ammonia | 1.292 | 2.103 | -0.810 |
HCN | Hydrogen cyanide | 1.803 | 2.593 | -0.790 |
H2O | Water | 0.774 | 1.501 | -0.728 |
C2H6 | Ethane | 3.587 | 4.226 | -0.639 |
F2 | Fluorine diatomic | 0.567 | 1.160 | -0.594 |
CO2 | Carbon dioxide | 1.917 | 2.507 | -0.590 |
CH4 | Methane | 1.947 | 2.448 | -0.501 |
N2 | Nitrogen diatomic | 1.211 | 1.710 | -0.499 |
CO | Carbon monoxide | 1.468 | 1.953 | -0.485 |
HF | Hydrogen fluoride | 0.365 | 0.800 | -0.435 |
Li | Lithium atom | 24.658 | 24.330 | 0.328 |
Be | Beryllium atom | 5.999 | 5.600 | 0.399 |