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 | 3.250 | 7.483 | -4.233 |
ClF3 | Chlorine trifluoride | 3.801 | 7.483 | -3.682 |
SiH3Cl | chlorosilane | 5.683 | 9.113 | -3.431 |
CH2Cl2 | Methylene chloride | 5.279 | 6.659 | -1.380 |
Cl2 | Chlorine diatomic | 3.419 | 4.610 | -1.191 |
CF2Cl2 | difluorodichloromethane | 5.432 | 6.370 | -0.939 |
CH3CH2SH | ethanethiol | 6.499 | 7.380 | -0.880 |
H2S | Hydrogen sulfide | 2.791 | 3.631 | -0.840 |
CF3Cl | Methane, chlorotrifluoro- | 3.816 | 4.650 | -0.834 |
CH3CH2SH | ethanethiol | 6.556 | 7.380 | -0.823 |
CH3Cl | Methyl chloride | 3.644 | 4.416 | -0.772 |
SO2 | Sulfur dioxide | 3.132 | 3.882 | -0.750 |
HCl | Hydrogen chloride | 1.792 | 2.515 | -0.723 |
SO3 | Sulfur trioxide | 3.592 | 4.297 | -0.706 |
C2H4 | Ethylene | 3.574 | 4.188 | -0.614 |
CH3SH | Methanethiol | 4.656 | 5.186 | -0.531 |
CH2F2 | Methane, difluoro- | 2.236 | 2.761 | -0.525 |
Si2H6 | disilane | 8.889 | 9.410 | -0.520 |
CHF3 | Methane, trifluoro- | 2.282 | 2.801 | -0.519 |
H2CO | Formaldehyde | 2.284 | 2.770 | -0.485 |
H2O | Water | 1.050 | 1.501 | -0.451 |
HCN | Hydrogen cyanide | 2.148 | 2.593 | -0.445 |
O2 | Oxygen diatomic | 1.146 | 1.562 | -0.416 |
NO | Nitric oxide | 1.296 | 1.698 | -0.403 |
PF5 | Phosphorus pentafluoride | 3.253 | 3.650 | -0.397 |
BF3 | Borane, trifluoro- | 2.038 | 2.420 | -0.382 |
CO2 | Carbon dioxide | 2.138 | 2.507 | -0.370 |
SiH4 | Silane | 4.424 | 4.777 | -0.353 |
F2 | Fluorine diatomic | 0.812 | 1.160 | -0.348 |
CH3F | Methyl fluoride | 2.218 | 2.540 | -0.322 |
CO | Carbon monoxide | 1.690 | 1.953 | -0.263 |
N2 | Nitrogen diatomic | 1.452 | 1.710 | -0.258 |
CaO | Calcium monoxide | 6.572 | 2.841 | 3.731 |