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 | 3.289 | 7.483 | -4.195 |
ClF3 | Chlorine trifluoride | 3.890 | 7.483 | -3.594 |
SiH3Cl | chlorosilane | 5.559 | 9.113 | -3.554 |
CH2Cl2 | Methylene chloride | 5.237 | 6.659 | -1.422 |
Cl2 | Chlorine diatomic | 3.417 | 4.610 | -1.193 |
CF2Cl2 | difluorodichloromethane | 5.385 | 6.370 | -0.986 |
CH3CH2SH | ethanethiol | 6.450 | 7.380 | -0.930 |
CH3CH2SH | ethanethiol | 6.505 | 7.380 | -0.875 |
H2S | Hydrogen sulfide | 2.762 | 3.631 | -0.868 |
CH3Cl | Methyl chloride | 3.625 | 4.416 | -0.791 |
Si2H6 | disilane | 8.665 | 9.410 | -0.745 |
HCl | Hydrogen chloride | 1.774 | 2.515 | -0.740 |
SO2 | Sulfur dioxide | 3.177 | 3.882 | -0.705 |
C2H4 | Ethylene | 3.539 | 4.188 | -0.649 |
SO3 | Sulfur trioxide | 3.654 | 4.297 | -0.643 |
CH3SH | Methanethiol | 4.625 | 5.186 | -0.561 |
CH2F2 | Methane, difluoro- | 2.212 | 2.761 | -0.549 |
CHF3 | Methane, trifluoro- | 2.263 | 2.801 | -0.538 |
H2CO | Formaldehyde | 2.271 | 2.770 | -0.498 |
SiH4 | Silane | 4.293 | 4.777 | -0.484 |
HCN | Hydrogen cyanide | 2.136 | 2.593 | -0.457 |
H2O | Water | 1.044 | 1.501 | -0.457 |
PF5 | Phosphorus pentafluoride | 3.216 | 3.650 | -0.434 |
O2 | Oxygen diatomic | 1.133 | 1.562 | -0.428 |
NO | Nitric oxide | 1.295 | 1.698 | -0.403 |
F2 | Fluorine diatomic | 0.816 | 1.160 | -0.344 |
CH3F | Methyl fluoride | 2.196 | 2.540 | -0.344 |
CO2 | Carbon dioxide | 2.179 | 2.507 | -0.328 |
N2 | Nitrogen diatomic | 1.443 | 1.710 | -0.267 |
CO | Carbon monoxide | 1.694 | 1.953 | -0.259 |
CaO | Calcium monoxide | 9.594 | 2.841 | 6.753 |