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 | -74.909 | 24.330 | -99.239 |
ClF3 | Chlorine trifluoride | 3.198 | 7.483 | -4.286 |
ClF3 | Chlorine trifluoride | 3.702 | 7.483 | -3.782 |
SiH3Cl | chlorosilane | 5.440 | 9.113 | -3.673 |
BeH2 | beryllium dihydride | 2.648 | 4.340 | -1.693 |
CH2Cl2 | Methylene chloride | 5.128 | 6.659 | -1.532 |
Cl2 | Chlorine diatomic | 3.348 | 4.610 | -1.262 |
CF2Cl2 | difluorodichloromethane | 5.264 | 6.370 | -1.107 |
CH3CH2SH | ethanethiol | 6.347 | 7.380 | -1.033 |
CH3CH2SH | ethanethiol | 6.393 | 7.380 | -0.986 |
CF3Cl | Methane, chlorotrifluoro- | 3.714 | 4.650 | -0.936 |
Si2H6 | disilane | 8.488 | 9.410 | -0.921 |
H2S | Hydrogen sulfide | 2.719 | 3.631 | -0.912 |
CH3Cl | Methyl chloride | 3.568 | 4.416 | -0.848 |
HCl | Hydrogen chloride | 1.747 | 2.515 | -0.768 |
C2H4 | Ethylene | 3.462 | 4.188 | -0.726 |
SO2 | Sulfur dioxide | 3.204 | 3.882 | -0.679 |
CH3SH | Methanethiol | 4.555 | 5.186 | -0.632 |
SO3 | Sulfur trioxide | 3.690 | 4.297 | -0.607 |
O2 | Oxygen diatomic | 0.955 | 1.562 | -0.607 |
SiH4 | Silane | 4.190 | 4.777 | -0.587 |
CH2F2 | Methane, difluoro- | 2.174 | 2.761 | -0.586 |
CHF3 | Methane, trifluoro- | 2.226 | 2.801 | -0.575 |
NO | Nitric oxide | 1.148 | 1.698 | -0.550 |
H2CO | Formaldehyde | 2.228 | 2.770 | -0.541 |
NH3 | Ammonia | 1.601 | 2.103 | -0.502 |
HCN | Hydrogen cyanide | 2.107 | 2.593 | -0.486 |
PF5 | Phosphorus pentafluoride | 3.168 | 3.650 | -0.482 |
H2O | Water | 1.036 | 1.501 | -0.465 |
PH3 | Phosphine | 3.815 | 4.237 | -0.422 |
F2 | Fluorine diatomic | 0.760 | 1.160 | -0.400 |
CH3F | Methyl fluoride | 2.161 | 2.540 | -0.379 |
C2H6 | Ethane | 3.924 | 4.226 | -0.302 |
N2 | Nitrogen diatomic | 1.428 | 1.710 | -0.282 |
CO2 | Carbon dioxide | 2.237 | 2.507 | -0.270 |
HF | Hydrogen fluoride | 0.532 | 0.800 | -0.268 |
CH4 | Methane | 2.196 | 2.448 | -0.252 |
CO | Carbon monoxide | 1.708 | 1.953 | -0.245 |
Be | Beryllium atom | 6.183 | 5.600 | 0.583 |
CaO | Calcium monoxide | 10.377 | 2.841 | 7.536 |