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 | 3.208 | 7.483 | -4.275 |
ClF3 | Chlorine trifluoride | 3.765 | 7.483 | -3.718 |
SiH3Cl | chlorosilane | 5.681 | 9.113 | -3.433 |
CH2Cl2 | Methylene chloride | 5.253 | 6.659 | -1.407 |
Cl2 | Chlorine diatomic | 3.406 | 4.610 | -1.204 |
CF2Cl2 | difluorodichloromethane | 5.390 | 6.370 | -0.980 |
CH3CH2SH | ethanethiol | 6.487 | 7.380 | -0.892 |
CF3Cl | Methane, chlorotrifluoro- | 3.786 | 4.650 | -0.864 |
H2S | Hydrogen sulfide | 2.789 | 3.631 | -0.841 |
CH3CH2SH | ethanethiol | 6.545 | 7.380 | -0.835 |
CH3Cl | Methyl chloride | 3.635 | 4.416 | -0.781 |
SO2 | Sulfur dioxide | 3.112 | 3.882 | -0.770 |
SO3 | Sulfur trioxide | 3.555 | 4.297 | -0.742 |
HCl | Hydrogen chloride | 1.789 | 2.515 | -0.726 |
C2H4 | Ethylene | 3.572 | 4.188 | -0.615 |
CH3SH | Methanethiol | 4.647 | 5.186 | -0.540 |
CHF3 | Methane, trifluoro- | 2.267 | 2.801 | -0.534 |
CH2F2 | Methane, difluoro- | 2.227 | 2.761 | -0.534 |
Si2H6 | disilane | 8.902 | 9.410 | -0.508 |
H2CO | Formaldehyde | 2.278 | 2.770 | -0.491 |
H2O | Water | 1.043 | 1.501 | -0.458 |
HCN | Hydrogen cyanide | 2.142 | 2.593 | -0.451 |
PF5 | Phosphorus pentafluoride | 3.222 | 3.650 | -0.428 |
O2 | Oxygen diatomic | 1.142 | 1.562 | -0.420 |
NO | Nitric oxide | 1.290 | 1.698 | -0.409 |
BF3 | Borane, trifluoro- | 2.020 | 2.420 | -0.400 |
CO2 | Carbon dioxide | 2.123 | 2.507 | -0.384 |
F2 | Fluorine diatomic | 0.808 | 1.160 | -0.352 |
SiH4 | Silane | 4.434 | 4.777 | -0.344 |
CH3F | Methyl fluoride | 2.215 | 2.540 | -0.324 |
CO | Carbon monoxide | 1.684 | 1.953 | -0.269 |
N2 | Nitrogen diatomic | 1.445 | 1.710 | -0.265 |
CaO | Calcium monoxide | 6.583 | 2.841 | 3.742 |