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 |
---|---|---|---|---|
C6H14 | Hexane | 10.875 | 11.630 | -0.754 |
C5H12 | Pentane | 9.149 | 9.879 | -0.730 |
CH3CH2CH2CH3 | Butane | 7.436 | 8.020 | -0.583 |
CH3OCH3 | Dimethyl ether | 4.590 | 5.160 | -0.570 |
CH2Cl2 | Methylene chloride | 6.111 | 6.659 | -0.548 |
CH3CH2OH | Ethanol | 4.569 | 5.112 | -0.543 |
CH3SCH3 | Dimethyl sulfide | 7.012 | 7.550 | -0.538 |
CH3COCH3 | Acetone | 5.753 | 6.270 | -0.517 |
C3H6 | Cyclopropane | 5.134 | 5.640 | -0.506 |
CH2F2 | Methane, difluoro- | 2.333 | 2.761 | -0.428 |
C5H5N | Pyridine | 9.072 | 9.493 | -0.422 |
CF3Cl | Methane, chlorotrifluoro- | 4.232 | 4.650 | -0.418 |
CHF3 | Methane, trifluoro- | 2.391 | 2.801 | -0.410 |
HCOOH | Formic acid | 2.915 | 3.319 | -0.404 |
SO2 | Sulfur dioxide | 3.484 | 3.882 | -0.398 |
CF4 | Carbon tetrafluoride | 2.445 | 2.824 | -0.379 |
N2O | Nitrous oxide | 2.628 | 2.998 | -0.370 |
C6H5F | Fluorobenzene | 9.830 | 10.200 | -0.370 |
NO2 | Nitrogen dioxide | 2.555 | 2.910 | -0.356 |
H2CO | Formaldehyde | 2.423 | 2.770 | -0.347 |
CH3OH | Methyl alcohol | 2.875 | 3.210 | -0.334 |
CF2Cl2 | difluorodichloromethane | 6.101 | 6.370 | -0.270 |
CFCl3 | Trichloromonofluoromethane | 7.981 | 8.249 | -0.268 |
H2O | Water | 1.237 | 1.501 | -0.264 |
CO2 | Carbon dioxide | 2.283 | 2.507 | -0.224 |
CH3F | Methyl fluoride | 2.317 | 2.540 | -0.223 |
CH3NH2 | methyl amine | 3.534 | 3.754 | -0.219 |
NH3 | Ammonia | 1.894 | 2.103 | -0.209 |
CH3NHCH3 | Dimethylamine | 5.244 | 5.447 | -0.203 |
CH3Cl | Methyl chloride | 4.217 | 4.416 | -0.199 |
C3H8 | Propane | 5.733 | 5.921 | -0.188 |
C2H6 | Ethane | 4.046 | 4.226 | -0.181 |
CO | Carbon monoxide | 1.785 | 1.953 | -0.168 |
CCl4 | Carbon tetrachloride | 9.842 | 10.002 | -0.160 |
CH3CHO | Acetaldehyde | 4.126 | 4.278 | -0.152 |
NO | Nitric oxide | 1.567 | 1.698 | -0.131 |
Cl2 | Chlorine diatomic | 4.485 | 4.610 | -0.125 |
N(CH3)3 | Trimethylamine | 6.968 | 7.076 | -0.107 |
C2H2 | Acetylene | 3.383 | 3.487 | -0.104 |
C2H4 | Ethylene | 4.087 | 4.188 | -0.100 |
O | Oxygen atom | 0.703 | 0.802 | -0.099 |
H2S | Hydrogen sulfide | 3.545 | 3.631 | -0.085 |
Cl | Chlorine atom | 2.096 | 2.180 | -0.084 |
S | Sulfur atom | 2.822 | 2.900 | -0.078 |
CH4 | Methane | 2.373 | 2.448 | -0.075 |
F | Fluorine atom | 0.485 | 0.557 | -0.072 |
N2 | Nitrogen diatomic | 1.648 | 1.710 | -0.062 |
C | Carbon atom | 1.720 | 1.760 | -0.040 |
HCl | Hydrogen chloride | 2.478 | 2.515 | -0.037 |
F2 | Fluorine diatomic | 1.146 | 1.160 | -0.014 |
O2 | Oxygen diatomic | 1.549 | 1.562 | -0.013 |
H2 | Hydrogen diatomic | 0.777 | 0.787 | -0.010 |
H | Hydrogen atom | 0.665 | 0.667 | -0.002 |
CH2CCH2 | allene | 6.032 | 5.690 | 0.342 |
Li | Lithium atom | 24.855 | 24.330 | 0.525 |
Be | Beryllium atom | 6.599 | 5.600 | 0.999 |
Mg | Magnesium atom | 12.113 | 10.600 | 1.513 |
Na | Sodium atom | 28.253 | 24.110 | 4.143 |
K | Potassium atom | 61.346 | 43.400 | 17.946 |