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 | 3.288 | 7.483 | -4.196 |
ClF3 | Chlorine trifluoride | 3.793 | 7.483 | -3.690 |
SiH3Cl | chlorosilane | 5.935 | 9.113 | -3.178 |
CH2Cl2 | Methylene chloride | 5.370 | 6.659 | -1.289 |
Cl2 | Chlorine diatomic | 3.403 | 4.610 | -1.207 |
CF2Cl2 | difluorodichloromethane | 5.532 | 6.370 | -0.839 |
H2S | Hydrogen sulfide | 2.854 | 3.631 | -0.776 |
CF3Cl | Methane, chlorotrifluoro- | 3.904 | 4.650 | -0.746 |
CH3Cl | Methyl chloride | 3.717 | 4.416 | -0.699 |
HCl | Hydrogen chloride | 1.817 | 2.515 | -0.697 |
SO2 | Sulfur dioxide | 3.193 | 3.882 | -0.690 |
CH3CH2SH | ethanethiol | 6.709 | 7.380 | -0.671 |
SO3 | Sulfur trioxide | 3.694 | 4.297 | -0.603 |
CH3CH2SH | ethanethiol | 6.786 | 7.380 | -0.594 |
C2H4 | Ethylene | 3.650 | 4.188 | -0.538 |
O2 | Oxygen diatomic | 1.129 | 1.562 | -0.433 |
CH2F2 | Methane, difluoro- | 2.338 | 2.761 | -0.423 |
CHF3 | Methane, trifluoro- | 2.379 | 2.801 | -0.422 |
CH3SH | Methanethiol | 4.767 | 5.186 | -0.420 |
H2O | Water | 1.086 | 1.501 | -0.415 |
HCN | Hydrogen cyanide | 2.185 | 2.593 | -0.408 |
H2CO | Formaldehyde | 2.389 | 2.770 | -0.381 |
F2 | Fluorine diatomic | 0.790 | 1.160 | -0.370 |
CO2 | Carbon dioxide | 2.187 | 2.507 | -0.320 |
BF3 | Borane, trifluoro- | 2.136 | 2.420 | -0.284 |
N2 | Nitrogen diatomic | 1.472 | 1.710 | -0.238 |
CH3F | Methyl fluoride | 2.318 | 2.540 | -0.221 |
CO | Carbon monoxide | 1.732 | 1.953 | -0.221 |
SiH4 | Silane | 4.686 | 4.777 | -0.091 |
Si2H6 | disilane | 9.351 | 9.410 | -0.059 |
CaO | Calcium monoxide | 6.919 | 2.841 | 4.078 |