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 | 3.177 | 7.483 | -4.306 |
ClF3 | Chlorine trifluoride | 3.681 | 7.483 | -3.802 |
SiH3Cl | chlorosilane | 5.431 | 9.113 | -3.683 |
Cl2CS | Thiophosgene | 7.769 | 9.573 | -1.804 |
Al2Cl6 | Aluminum, di-μ-chlorotetrachlorodi- | 16.194 | 17.886 | -1.692 |
CH2Cl2 | Methylene chloride | 5.122 | 6.659 | -1.538 |
O3 | Ozone | 1.655 | 3.079 | -1.424 |
C2H6O2S | Dimethyl sulfone | 7.134 | 8.401 | -1.267 |
C2H4S | Thiirane | 5.692 | 6.910 | -1.218 |
CF2Cl2 | difluorodichloromethane | 5.248 | 6.370 | -1.122 |
S | Sulfur atom | 1.810 | 2.900 | -1.090 |
CH3CH2SH | ethanethiol | 6.328 | 7.380 | -1.051 |
C6H5F | Fluorobenzene | 9.208 | 10.200 | -0.992 |
Si2H6 | disilane | 8.473 | 9.410 | -0.937 |
H2S | Hydrogen sulfide | 2.698 | 3.631 | -0.932 |
CH3CCH | propyne | 4.657 | 5.550 | -0.893 |
Cl | Chlorine atom | 1.304 | 2.180 | -0.876 |
SF6 | Sulfur Hexafluoride | 3.622 | 4.490 | -0.868 |
CH3Cl | Methyl chloride | 3.565 | 4.416 | -0.851 |
CH3CH2NH2 | Ethylamine | 5.063 | 5.870 | -0.806 |
OCS | Carbonyl sulfide | 4.315 | 5.090 | -0.775 |
HCl | Hydrogen chloride | 1.743 | 2.515 | -0.771 |
CH2CO | Ketene | 3.667 | 4.400 | -0.732 |
N2H4 | Hydrazine | 2.731 | 3.460 | -0.729 |
C2H4 | Ethylene | 3.462 | 4.188 | -0.726 |
CH3CHCHCH3 | 2-Butene, (E)- | 7.171 | 7.880 | -0.709 |
CH2CHCH3 | Propene | 5.289 | 5.990 | -0.701 |
C2F6 | hexafluoroethane | 3.968 | 4.668 | -0.700 |
C2H2 | Acetylene | 2.789 | 3.487 | -0.698 |
SO2 | Sulfur dioxide | 3.185 | 3.882 | -0.697 |
F2SO | Thionyl Fluoride | 3.251 | 3.927 | -0.676 |
CH3OCH3 | Dimethyl ether | 4.493 | 5.160 | -0.666 |
CH3SH | Methanethiol | 4.535 | 5.186 | -0.651 |
C3H6 | Cyclopropane | 4.991 | 5.640 | -0.649 |
C2H4O | Ethylene oxide | 3.792 | 4.431 | -0.638 |
CH3NO2 | Methane, nitro- | 4.165 | 4.800 | -0.635 |
SO3 | Sulfur trioxide | 3.674 | 4.297 | -0.623 |
O2 | Oxygen diatomic | 0.939 | 1.562 | -0.623 |
C4H2 | Diacetylene | 6.210 | 6.811 | -0.601 |
SiH4 | Silane | 4.182 | 4.777 | -0.596 |
CH2F2 | Methane, difluoro- | 2.171 | 2.761 | -0.590 |
NO | Nitric oxide | 1.131 | 1.698 | -0.567 |
H2CO | Formaldehyde | 2.226 | 2.770 | -0.544 |
CH2CCH2 | allene | 5.153 | 5.690 | -0.537 |
N2O | Nitrous oxide | 2.463 | 2.998 | -0.534 |
C | Carbon atom | 1.237 | 1.760 | -0.523 |
CH3OH | Methyl alcohol | 2.706 | 3.210 | -0.504 |
NH3 | Ammonia | 1.600 | 2.103 | -0.502 |
HCOOH | Formic acid | 2.820 | 3.319 | -0.500 |
PF5 | Phosphorus pentafluoride | 3.156 | 3.650 | -0.493 |
HCN | Hydrogen cyanide | 2.105 | 2.593 | -0.488 |
H2O | Water | 1.034 | 1.501 | -0.467 |
CH3NH2 | methyl amine | 3.298 | 3.754 | -0.455 |
PH3 | Phosphine | 3.810 | 4.237 | -0.427 |
CH3CN | Acetonitrile | 3.857 | 4.280 | -0.423 |
F2 | Fluorine diatomic | 0.744 | 1.160 | -0.416 |
H | Hydrogen atom | 0.259 | 0.667 | -0.407 |
O | Oxygen atom | 0.395 | 0.802 | -0.407 |
CH3F | Methyl fluoride | 2.159 | 2.540 | -0.381 |
CH3NHCH3 | Dimethylamine | 5.093 | 5.447 | -0.355 |
F | Fluorine atom | 0.237 | 0.557 | -0.320 |
C2H6 | Ethane | 3.926 | 4.226 | -0.300 |
N2 | Nitrogen diatomic | 1.415 | 1.710 | -0.295 |
CH3CHO | Acetaldehyde | 4.004 | 4.278 | -0.274 |
CO2 | Carbon dioxide | 2.234 | 2.507 | -0.273 |
HF | Hydrogen fluoride | 0.528 | 0.800 | -0.273 |
C3H8 | Propane | 5.656 | 5.921 | -0.266 |
CH4 | Methane | 2.197 | 2.448 | -0.251 |
CO | Carbon monoxide | 1.704 | 1.953 | -0.249 |
Ne | Neon atom | 0.152 | 0.381 | -0.229 |
H2 | Hydrogen diatomic | 0.575 | 0.787 | -0.213 |
D2 | Deuterium diatomic | 0.575 | 0.783 | -0.208 |
He | Helium atom | 0.094 | 0.208 | -0.114 |