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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 | 3.455 | 7.483 | -4.029 |
ClF3 | Chlorine trifluoride | 3.955 | 7.483 | -3.529 |
SiH3Cl | chlorosilane | 5.889 | 9.113 | -3.224 |
CS2 | Carbon disulfide | 7.097 | 8.749 | -1.652 |
CH2Cl2 | Methylene chloride | 5.439 | 6.659 | -1.221 |
Cl2 | Chlorine diatomic | 3.459 | 4.610 | -1.151 |
H2S | Hydrogen sulfide | 2.847 | 3.631 | -0.783 |
CF2Cl2 | difluorodichloromethane | 5.647 | 6.370 | -0.723 |
HCl | Hydrogen chloride | 1.822 | 2.515 | -0.693 |
CH3Cl | Methyl chloride | 3.739 | 4.416 | -0.677 |
CH3CH2SH | ethanethiol | 6.718 | 7.380 | -0.661 |
CF3Cl | Methane, chlorotrifluoro- | 3.991 | 4.650 | -0.659 |
SO2 | Sulfur dioxide | 3.249 | 3.882 | -0.633 |
CH3CH2SH | ethanethiol | 6.796 | 7.380 | -0.583 |
C2H4 | Ethylene | 3.658 | 4.188 | -0.530 |
SO3 | Sulfur trioxide | 3.785 | 4.297 | -0.512 |
O2 | Oxygen diatomic | 1.153 | 1.562 | -0.409 |
H2O | Water | 1.094 | 1.501 | -0.407 |
CH2F2 | Methane, difluoro- | 2.355 | 2.761 | -0.405 |
CH3SH | Methanethiol | 4.781 | 5.186 | -0.405 |
HCN | Hydrogen cyanide | 2.201 | 2.593 | -0.392 |
CHF3 | Methane, trifluoro- | 2.415 | 2.801 | -0.386 |
NO | Nitric oxide | 1.317 | 1.698 | -0.381 |
H2CO | Formaldehyde | 2.390 | 2.770 | -0.379 |
F2 | Fluorine diatomic | 0.820 | 1.160 | -0.340 |
CO2 | Carbon dioxide | 2.217 | 2.507 | -0.290 |
BF3 | Borane, trifluoro- | 2.175 | 2.420 | -0.245 |
N2 | Nitrogen diatomic | 1.476 | 1.710 | -0.234 |
CH3F | Methyl fluoride | 2.317 | 2.540 | -0.222 |
CO | Carbon monoxide | 1.731 | 1.953 | -0.222 |
SiH4 | Silane | 4.587 | 4.777 | -0.190 |
Si2H6 | disilane | 9.233 | 9.410 | -0.177 |
PF5 | Phosphorus pentafluoride | 3.494 | 3.650 | -0.156 |
CaO | Calcium monoxide | 8.074 | 2.841 | 5.233 |