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 | 3.182 | 7.483 | -4.302 |
ClF3 | Chlorine trifluoride | 3.753 | 7.483 | -3.730 |
SiH3Cl | chlorosilane | 5.636 | 9.113 | -3.477 |
CS2 | Carbon disulfide | 6.999 | 8.749 | -1.749 |
CH2Cl2 | Methylene chloride | 5.233 | 6.659 | -1.426 |
Cl2 | Chlorine diatomic | 3.397 | 4.610 | -1.213 |
CF2Cl2 | difluorodichloromethane | 5.368 | 6.370 | -1.002 |
CH3CH2SH | ethanethiol | 6.453 | 7.380 | -0.926 |
CF3Cl | Methane, chlorotrifluoro- | 3.770 | 4.650 | -0.880 |
CH3CH2SH | ethanethiol | 6.507 | 7.380 | -0.872 |
H2S | Hydrogen sulfide | 2.770 | 3.631 | -0.860 |
CH3Cl | Methyl chloride | 3.624 | 4.416 | -0.792 |
SO2 | Sulfur dioxide | 3.092 | 3.882 | -0.790 |
SO3 | Sulfur trioxide | 3.536 | 4.297 | -0.762 |
HCl | Hydrogen chloride | 1.782 | 2.515 | -0.733 |
C2H4 | Ethylene | 3.552 | 4.188 | -0.636 |
Si2H6 | disilane | 8.813 | 9.410 | -0.597 |
C2H4O | Ethylene oxide | 3.841 | 4.431 | -0.589 |
CH3SH | Methanethiol | 4.622 | 5.186 | -0.565 |
CH2F2 | Methane, difluoro- | 2.212 | 2.761 | -0.549 |
CHF3 | Methane, trifluoro- | 2.253 | 2.801 | -0.548 |
H2CO | Formaldehyde | 2.263 | 2.770 | -0.507 |
H2O | Water | 1.039 | 1.501 | -0.462 |
HCN | Hydrogen cyanide | 2.132 | 2.593 | -0.461 |
PF5 | Phosphorus pentafluoride | 3.200 | 3.650 | -0.450 |
O2 | Oxygen diatomic | 1.137 | 1.562 | -0.425 |
NO | Nitric oxide | 1.284 | 1.698 | -0.414 |
BF3 | Borane, trifluoro- | 2.012 | 2.420 | -0.408 |
SiH4 | Silane | 4.385 | 4.777 | -0.392 |
CO2 | Carbon dioxide | 2.116 | 2.507 | -0.391 |
F2 | Fluorine diatomic | 0.810 | 1.160 | -0.350 |
CH3F | Methyl fluoride | 2.202 | 2.540 | -0.338 |
CO | Carbon monoxide | 1.673 | 1.953 | -0.280 |
N2 | Nitrogen diatomic | 1.440 | 1.710 | -0.270 |
CaO | Calcium monoxide | 6.523 | 2.841 | 3.682 |
MgO | magnesium oxide | 7.506 | 1.750 | 5.756 |