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 | 3.571 | 7.483 | -3.912 |
ClF3 | Chlorine trifluoride | 4.052 | 7.483 | -3.431 |
SiH3Cl | chlorosilane | 5.852 | 9.113 | -3.261 |
CH2Cl2 | Methylene chloride | 5.508 | 6.659 | -1.152 |
Cl2 | Chlorine diatomic | 3.516 | 4.610 | -1.094 |
H2S | Hydrogen sulfide | 2.849 | 3.631 | -0.781 |
HCl | Hydrogen chloride | 1.824 | 2.515 | -0.691 |
CF2Cl2 | difluorodichloromethane | 5.722 | 6.370 | -0.648 |
CH3Cl | Methyl chloride | 3.769 | 4.416 | -0.647 |
CF3Cl | Methane, chlorotrifluoro- | 4.029 | 4.650 | -0.621 |
CH3CH2SH | ethanethiol | 6.760 | 7.380 | -0.620 |
SO2 | Sulfur dioxide | 3.265 | 3.882 | -0.617 |
CH3CH2SH | ethanethiol | 6.840 | 7.380 | -0.540 |
C2H4 | Ethylene | 3.660 | 4.188 | -0.528 |
SO3 | Sulfur trioxide | 3.820 | 4.297 | -0.477 |
CH2F2 | Methane, difluoro- | 2.356 | 2.761 | -0.405 |
H2O | Water | 1.100 | 1.501 | -0.401 |
O2 | Oxygen diatomic | 1.161 | 1.562 | -0.401 |
HCN | Hydrogen cyanide | 2.202 | 2.593 | -0.391 |
H2CO | Formaldehyde | 2.391 | 2.770 | -0.379 |
NO | Nitric oxide | 1.319 | 1.698 | -0.379 |
CHF3 | Methane, trifluoro- | 2.423 | 2.801 | -0.377 |
CH3SH | Methanethiol | 4.813 | 5.186 | -0.373 |
F2 | Fluorine diatomic | 0.837 | 1.160 | -0.324 |
CO2 | Carbon dioxide | 2.224 | 2.507 | -0.283 |
Si2H6 | disilane | 9.139 | 9.410 | -0.271 |
SiH4 | Silane | 4.512 | 4.777 | -0.265 |
BF3 | Borane, trifluoro- | 2.177 | 2.420 | -0.243 |
N2 | Nitrogen diatomic | 1.475 | 1.710 | -0.235 |
CH3F | Methyl fluoride | 2.314 | 2.540 | -0.225 |
CO | Carbon monoxide | 1.731 | 1.953 | -0.222 |
PF5 | Phosphorus pentafluoride | 3.508 | 3.650 | -0.142 |
CaO | Calcium monoxide | 8.575 | 2.841 | 5.735 |