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 | 20.537 | 24.330 | -3.793 |
Na | Sodium atom | 21.523 | 24.110 | -2.587 |
K | Potassium atom | 40.992 | 43.400 | -2.408 |
NO2 | Nitrogen dioxide | 2.811 | 2.910 | -0.099 |
C3H6 | Cyclopropane | 5.556 | 5.640 | -0.084 |
N2O | Nitrous oxide | 2.921 | 2.998 | -0.077 |
H2CO | Formaldehyde | 2.707 | 2.770 | -0.062 |
CH2F2 | Methane, difluoro- | 2.700 | 2.761 | -0.061 |
CH2Cl2 | Methylene chloride | 6.624 | 6.659 | -0.035 |
H2O | Water | 1.489 | 1.501 | -0.012 |
CO | Carbon monoxide | 1.954 | 1.953 | 0.001 |
CH3CH2OH | Ethanol | 5.121 | 5.112 | 0.009 |
CH3SCH3 | Dimethyl sulfide | 7.562 | 7.550 | 0.012 |
CH3OCH3 | Dimethyl ether | 5.172 | 5.160 | 0.012 |
O | Oxygen atom | 0.818 | 0.802 | 0.016 |
F | Fluorine atom | 0.576 | 0.557 | 0.019 |
O2 | Oxygen diatomic | 1.591 | 1.562 | 0.029 |
CHF3 | Methane, trifluoro- | 2.832 | 2.801 | 0.031 |
NO | Nitric oxide | 1.737 | 1.698 | 0.039 |
CH3OH | Methyl alcohol | 3.250 | 3.210 | 0.040 |
C2H4 | Ethylene | 4.231 | 4.188 | 0.043 |
H2 | Hydrogen diatomic | 0.834 | 0.787 | 0.047 |
CH3F | Methyl fluoride | 2.595 | 2.540 | 0.055 |
N | Nitrogen atom | 1.156 | 1.100 | 0.056 |
N2 | Nitrogen diatomic | 1.774 | 1.710 | 0.064 |
SO2 | Sulfur dioxide | 3.953 | 3.882 | 0.070 |
C2H2 | Acetylene | 3.568 | 3.487 | 0.081 |
CO2 | Carbon dioxide | 2.589 | 2.507 | 0.082 |
Cl | Chlorine atom | 2.263 | 2.180 | 0.083 |
H | Hydrogen atom | 0.757 | 0.667 | 0.090 |
HCOOH | Formic acid | 3.414 | 3.319 | 0.095 |
NH3 | Ammonia | 2.198 | 2.103 | 0.095 |
CF4 | Carbon tetrafluoride | 2.920 | 2.824 | 0.096 |
C | Carbon atom | 1.860 | 1.760 | 0.100 |
CH3CH2CH2CH3 | Butane | 8.120 | 8.020 | 0.100 |
Mg | Magnesium atom | 10.702 | 10.600 | 0.102 |
C5H5N | Pyridine | 9.598 | 9.493 | 0.105 |
CH3Cl | Methyl chloride | 4.522 | 4.416 | 0.106 |
F2 | Fluorine diatomic | 1.269 | 1.160 | 0.109 |
C5H12 | Pentane | 9.999 | 9.879 | 0.119 |
CH4 | Methane | 2.573 | 2.448 | 0.125 |
Cl2 | Chlorine diatomic | 4.737 | 4.610 | 0.127 |
S | Sulfur atom | 3.036 | 2.900 | 0.136 |
HCl | Hydrogen chloride | 2.675 | 2.515 | 0.160 |
H2S | Hydrogen sulfide | 3.791 | 3.631 | 0.161 |
CH3COCH3 | Acetone | 6.431 | 6.270 | 0.161 |
CF3Cl | Methane, chlorotrifluoro- | 4.817 | 4.650 | 0.167 |
C2H6 | Ethane | 4.398 | 4.226 | 0.171 |
CH3NH2 | methyl amine | 3.966 | 3.754 | 0.212 |
C6H5F | Fluorobenzene | 10.436 | 10.200 | 0.236 |
C6H14 | Hexane | 11.894 | 11.630 | 0.265 |
C3H8 | Propane | 6.251 | 5.921 | 0.330 |
CH3CHO | Acetaldehyde | 4.646 | 4.278 | 0.368 |
CF2Cl2 | difluorodichloromethane | 6.798 | 6.370 | 0.428 |
CH3NHCH3 | Dimethylamine | 5.891 | 5.447 | 0.444 |
CH2CCH2 | allene | 6.217 | 5.690 | 0.527 |
CFCl3 | Trichloromonofluoromethane | 8.791 | 8.249 | 0.542 |
Be | Beryllium atom | 6.282 | 5.600 | 0.682 |
CCl4 | Carbon tetrachloride | 10.756 | 10.002 | 0.754 |
N(CH3)3 | Trimethylamine | 7.877 | 7.076 | 0.801 |