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 | 3.204 | 7.483 | -4.279 |
ClF3 | Chlorine trifluoride | 3.776 | 7.483 | -3.708 |
SiH3Cl | chlorosilane | 5.616 | 9.113 | -3.498 |
CH2Cl2 | Methylene chloride | 5.229 | 6.659 | -1.430 |
Cl2 | Chlorine diatomic | 3.404 | 4.610 | -1.206 |
CF2Cl2 | difluorodichloromethane | 5.377 | 6.370 | -0.994 |
CH3CH2SH | ethanethiol | 6.440 | 7.380 | -0.940 |
CH3CH2SH | ethanethiol | 6.483 | 7.380 | -0.896 |
CF3Cl | Methane, chlorotrifluoro- | 3.781 | 4.650 | -0.869 |
H2S | Hydrogen sulfide | 2.769 | 3.631 | -0.862 |
CH3Cl | Methyl chloride | 3.627 | 4.416 | -0.789 |
SO2 | Sulfur dioxide | 3.101 | 3.882 | -0.781 |
SO3 | Sulfur trioxide | 3.543 | 4.297 | -0.755 |
Si2H6 | disilane | 8.752 | 9.410 | -0.658 |
CH3SH | Methanethiol | 4.622 | 5.186 | -0.564 |
CH2F2 | Methane, difluoro- | 2.218 | 2.761 | -0.543 |
CHF3 | Methane, trifluoro- | 2.260 | 2.801 | -0.541 |
H2CO | Formaldehyde | 2.264 | 2.770 | -0.506 |
H2O | Water | 1.047 | 1.501 | -0.455 |
HCN | Hydrogen cyanide | 2.148 | 2.593 | -0.446 |
PF5 | Phosphorus pentafluoride | 3.225 | 3.650 | -0.425 |
O2 | Oxygen diatomic | 1.148 | 1.562 | -0.414 |
SiH4 | Silane | 4.374 | 4.777 | -0.404 |
NO | Nitric oxide | 1.297 | 1.698 | -0.401 |
CO2 | Carbon dioxide | 2.136 | 2.507 | -0.372 |
F2 | Fluorine diatomic | 0.810 | 1.160 | -0.350 |
CH3F | Methyl fluoride | 2.202 | 2.540 | -0.338 |
CO | Carbon monoxide | 1.692 | 1.953 | -0.261 |
N2 | Nitrogen diatomic | 1.453 | 1.710 | -0.257 |
CaO | Calcium monoxide | 5.920 | 2.841 | 3.080 |