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 | 3.195 | 7.483 | -4.289 |
ClF3 | Chlorine trifluoride | 3.752 | 7.483 | -3.732 |
SiH3Cl | chlorosilane | 5.673 | 9.113 | -3.440 |
CH2Cl2 | Methylene chloride | 5.247 | 6.659 | -1.413 |
Cl2 | Chlorine diatomic | 3.404 | 4.610 | -1.206 |
CF2Cl2 | difluorodichloromethane | 5.383 | 6.370 | -0.987 |
CH3CH2SH | ethanethiol | 6.482 | 7.380 | -0.898 |
CF3Cl | Methane, chlorotrifluoro- | 3.782 | 4.650 | -0.868 |
CH3CH2SH | ethanethiol | 6.538 | 7.380 | -0.842 |
H2S | Hydrogen sulfide | 2.789 | 3.631 | -0.841 |
CH3Cl | Methyl chloride | 3.635 | 4.416 | -0.781 |
SO2 | Sulfur dioxide | 3.110 | 3.882 | -0.773 |
SO3 | Sulfur trioxide | 3.552 | 4.297 | -0.746 |
HCl | Hydrogen chloride | 1.791 | 2.515 | -0.724 |
C2H4 | Ethylene | 3.573 | 4.188 | -0.614 |
CH3SH | Methanethiol | 4.643 | 5.186 | -0.543 |
CHF3 | Methane, trifluoro- | 2.265 | 2.801 | -0.535 |
CH2F2 | Methane, difluoro- | 2.227 | 2.761 | -0.534 |
Si2H6 | disilane | 8.888 | 9.410 | -0.522 |
H2CO | Formaldehyde | 2.278 | 2.770 | -0.492 |
H2O | Water | 1.042 | 1.501 | -0.459 |
HCN | Hydrogen cyanide | 2.143 | 2.593 | -0.451 |
PF5 | Phosphorus pentafluoride | 3.216 | 3.650 | -0.433 |
O2 | Oxygen diatomic | 1.142 | 1.562 | -0.420 |
NO | Nitric oxide | 1.290 | 1.698 | -0.408 |
BF3 | Borane, trifluoro- | 2.018 | 2.420 | -0.402 |
CO2 | Carbon dioxide | 2.125 | 2.507 | -0.383 |
F2 | Fluorine diatomic | 0.807 | 1.160 | -0.354 |
SiH4 | Silane | 4.431 | 4.777 | -0.346 |
CH3F | Methyl fluoride | 2.216 | 2.540 | -0.324 |
CO | Carbon monoxide | 1.682 | 1.953 | -0.271 |
N2 | Nitrogen diatomic | 1.446 | 1.710 | -0.264 |
CaO | Calcium monoxide | 6.449 | 2.841 | 3.608 |