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 |
---|---|---|---|---|
Li | Lithium atom | 20.936 | 24.330 | -3.394 |
Na | Sodium atom | 24.035 | 24.110 | -0.075 |
NO2 | Nitrogen dioxide | 2.902 | 2.910 | -0.009 |
N2O | Nitrous oxide | 3.008 | 2.998 | 0.010 |
F | Fluorine atom | 0.610 | 0.557 | 0.053 |
O | Oxygen atom | 0.867 | 0.802 | 0.065 |
H2CO | Formaldehyde | 2.840 | 2.770 | 0.070 |
CO | Carbon monoxide | 2.024 | 1.953 | 0.071 |
O2 | Oxygen diatomic | 1.638 | 1.562 | 0.076 |
H2 | Hydrogen diatomic | 0.864 | 0.787 | 0.077 |
H2O | Water | 1.587 | 1.501 | 0.086 |
C3H6 | Cyclopropane | 5.742 | 5.640 | 0.102 |
CH2F2 | Methane, difluoro- | 2.863 | 2.761 | 0.103 |
N2 | Nitrogen diatomic | 1.824 | 1.710 | 0.114 |
H | Hydrogen atom | 0.783 | 0.667 | 0.116 |
NO | Nitric oxide | 1.814 | 1.698 | 0.116 |
N | Nitrogen atom | 1.228 | 1.100 | 0.128 |
C2H4 | Ethylene | 4.316 | 4.188 | 0.128 |
Cl | Chlorine atom | 2.316 | 2.180 | 0.136 |
CH2Cl2 | Methylene chloride | 6.799 | 6.659 | 0.140 |
F2 | Fluorine diatomic | 1.315 | 1.160 | 0.155 |
C2H2 | Acetylene | 3.645 | 3.487 | 0.158 |
Cl2 | Chlorine diatomic | 4.777 | 4.610 | 0.167 |
CH3F | Methyl fluoride | 2.723 | 2.540 | 0.183 |
CO2 | Carbon dioxide | 2.692 | 2.507 | 0.185 |
CH3OH | Methyl alcohol | 3.412 | 3.210 | 0.203 |
S | Sulfur atom | 3.109 | 2.900 | 0.209 |
CH3Cl | Methyl chloride | 4.626 | 4.416 | 0.210 |
NH3 | Ammonia | 2.316 | 2.103 | 0.213 |
CH4 | Methane | 2.664 | 2.448 | 0.216 |
CHF3 | Methane, trifluoro- | 3.023 | 2.801 | 0.222 |
HCl | Hydrogen chloride | 2.740 | 2.515 | 0.225 |
C | Carbon atom | 1.987 | 1.760 | 0.227 |
CH3SCH3 | Dimethyl sulfide | 7.791 | 7.550 | 0.241 |
SO2 | Sulfur dioxide | 4.126 | 3.882 | 0.243 |
H2S | Hydrogen sulfide | 3.887 | 3.631 | 0.256 |
CH3CH2OH | Ethanol | 5.372 | 5.112 | 0.259 |
CH3OCH3 | Dimethyl ether | 5.446 | 5.160 | 0.286 |
CF4 | Carbon tetrafluoride | 3.117 | 2.824 | 0.293 |
HCOOH | Formic acid | 3.620 | 3.319 | 0.301 |
C2H6 | Ethane | 4.559 | 4.226 | 0.333 |
C5H5N | Pyridine | 9.844 | 9.493 | 0.351 |
CF3Cl | Methane, chlorotrifluoro- | 5.045 | 4.650 | 0.395 |
CH3NH2 | methyl amine | 4.151 | 3.754 | 0.397 |
Mg | Magnesium atom | 11.014 | 10.600 | 0.414 |
CH3CH2CH2CH3 | Butane | 8.449 | 8.020 | 0.429 |
CH3COCH3 | Acetone | 6.765 | 6.270 | 0.496 |
C6H5F | Fluorobenzene | 10.722 | 10.200 | 0.522 |
C5H12 | Pentane | 10.415 | 9.879 | 0.536 |
C3H8 | Propane | 6.498 | 5.921 | 0.576 |
CH3CHO | Acetaldehyde | 4.905 | 4.278 | 0.627 |
CH2CCH2 | allene | 6.336 | 5.690 | 0.646 |
Be | Beryllium atom | 6.249 | 5.600 | 0.649 |
CF2Cl2 | difluorodichloromethane | 7.051 | 6.370 | 0.680 |
CH3NHCH3 | Dimethylamine | 6.195 | 5.447 | 0.748 |
C6H14 | Hexane | 12.403 | 11.630 | 0.773 |
CFCl3 | Trichloromonofluoromethane | 9.071 | 8.249 | 0.821 |
CCl4 | Carbon tetrachloride | 11.062 | 10.002 | 1.060 |
N(CH3)3 | Trimethylamine | 8.317 | 7.076 | 1.241 |
K | Potassium atom | 48.013 | 43.400 | 4.613 |