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 |
---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 8.103 | 8.401 | -0.298 |
Cl2 | Chlorine diatomic | 4.424 | 4.610 | -0.186 |
H2O | Water | 1.322 | 1.501 | -0.179 |
C3H6 | Cyclopropane | 5.462 | 5.640 | -0.178 |
N2O | Nitrous oxide | 2.841 | 2.998 | -0.157 |
HD | Deuterium hydride | 0.645 | 0.791 | -0.146 |
H2 | Hydrogen diatomic | 0.645 | 0.787 | -0.143 |
D2 | Deuterium diatomic | 0.645 | 0.783 | -0.138 |
H2CO | Formaldehyde | 2.637 | 2.770 | -0.133 |
SO2 | Sulfur dioxide | 3.752 | 3.882 | -0.130 |
C2H4 | Ethylene | 4.076 | 4.188 | -0.112 |
H2Se | Hydrogen selenide | 4.668 | 4.770 | -0.102 |
O2 | Oxygen diatomic | 1.473 | 1.562 | -0.088 |
C2H2 | Acetylene | 3.408 | 3.487 | -0.078 |
NH3 | Ammonia | 2.032 | 2.103 | -0.071 |
HF | Hydrogen fluoride | 0.732 | 0.800 | -0.068 |
N2H4 | Hydrazine | 3.394 | 3.460 | -0.066 |
HCl | Hydrogen chloride | 2.461 | 2.515 | -0.053 |
F2 | Fluorine diatomic | 1.117 | 1.160 | -0.044 |
CO2 | Carbon dioxide | 2.534 | 2.507 | 0.027 |
BF3 | Borane, trifluoro- | 2.448 | 2.420 | 0.028 |
CO | Carbon monoxide | 1.984 | 1.953 | 0.030 |
NH2CH2CH2CH3 | 1-Propanamine | 7.742 | 7.700 | 0.042 |
N2 | Nitrogen diatomic | 1.761 | 1.710 | 0.051 |
CH4 | Methane | 2.525 | 2.448 | 0.077 |
B2H6 | Diborane | 5.202 | 5.115 | 0.087 |
HCOOH | Formic acid | 3.409 | 3.319 | 0.090 |
C2H6 | Ethane | 4.326 | 4.226 | 0.100 |
CH3CH2CH2CH3 | Butane | 8.135 | 8.020 | 0.115 |
CH2CHCH3 | Propene | 6.106 | 5.990 | 0.117 |
C4H10O | Methyl propyl ether | 8.978 | 8.860 | 0.118 |
HCOOH | Formic acid | 3.504 | 3.319 | 0.185 |
CH3CN | Acetonitrile | 4.478 | 4.280 | 0.198 |
CH2CHCH2CH3 | 1-Butene | 8.062 | 7.830 | 0.232 |
PH3 | Phosphine | 4.491 | 4.237 | 0.255 |
C3H8 | Propane | 6.230 | 5.921 | 0.308 |
GeH4 | Germane | 5.421 | 4.770 | 0.651 |
C3F6 | hexafluoropropene | 6.594 | 5.838 | 0.755 |