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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 |
---|---|---|---|---|
SiH3Cl | chlorosilane | 6.808 | 9.113 | -2.306 |
CS2 | Carbon disulfide | 8.519 | 8.749 | -0.230 |
NO2 | Nitrogen dioxide | 2.964 | 2.910 | 0.054 |
BrCN | Cyanogen bromide | 5.882 | 5.824 | 0.059 |
N2O | Nitrous oxide | 3.064 | 2.998 | 0.067 |
H2 | Hydrogen diatomic | 0.872 | 0.787 | 0.084 |
HCN | Hydrogen cyanide | 2.683 | 2.593 | 0.089 |
CO | Carbon monoxide | 2.058 | 1.953 | 0.105 |
BCl3 | Borane, trichloro- | 8.810 | 8.700 | 0.110 |
O2 | Oxygen diatomic | 1.674 | 1.562 | 0.112 |
H2CO | Formaldehyde | 2.891 | 2.770 | 0.121 |
H2O | Water | 1.625 | 1.501 | 0.124 |
HF | Hydrogen fluoride | 0.943 | 0.800 | 0.143 |
C3H6 | Cyclopropane | 5.785 | 5.640 | 0.145 |
AsH3 | Arsine | 5.619 | 5.468 | 0.151 |
N2 | Nitrogen diatomic | 1.861 | 1.710 | 0.151 |
CH2CO | Ketene | 4.561 | 4.400 | 0.162 |
NO | Nitric oxide | 1.861 | 1.698 | 0.163 |
CH2F2 | Methane, difluoro- | 2.926 | 2.761 | 0.166 |
B2H6 | Diborane | 5.289 | 5.115 | 0.174 |
C2H4O | Ethylene oxide | 4.608 | 4.431 | 0.177 |
C2H4 | Ethylene | 4.378 | 4.188 | 0.190 |
F2 | Fluorine diatomic | 1.359 | 1.160 | 0.199 |
HBr | hydrogen bromide | 3.821 | 3.616 | 0.205 |
C2H2 | Acetylene | 3.694 | 3.487 | 0.207 |
H2Se | Hydrogen selenide | 4.984 | 4.770 | 0.214 |
CH3F | Methyl fluoride | 2.763 | 2.540 | 0.224 |
CO2 | Carbon dioxide | 2.734 | 2.507 | 0.226 |
C2H4S | Thiirane | 7.140 | 6.910 | 0.230 |
OCS | Carbonyl sulfide | 5.320 | 5.090 | 0.230 |
CH4 | Methane | 2.679 | 2.448 | 0.231 |
CH3OH | Methyl alcohol | 3.461 | 3.210 | 0.251 |
SiH4 | Silane | 5.035 | 4.777 | 0.258 |
CH3Br | methyl bromide | 5.874 | 5.610 | 0.264 |
NH3 | Ammonia | 2.373 | 2.103 | 0.270 |
HCl | Hydrogen chloride | 2.788 | 2.515 | 0.273 |
CH2Cl2 | Methylene chloride | 6.947 | 6.659 | 0.287 |
Cl2 | Chlorine diatomic | 4.900 | 4.610 | 0.290 |
CH3CCH | propyne | 5.847 | 5.550 | 0.297 |
CHF3 | Methane, trifluoro- | 3.098 | 2.801 | 0.297 |
CH3CH2OH | Ethanol | 5.419 | 5.112 | 0.307 |
CH3Cl | Methyl chloride | 4.728 | 4.416 | 0.312 |
H2S | Hydrogen sulfide | 3.959 | 3.631 | 0.328 |
C2H6 | Ethane | 4.572 | 4.226 | 0.346 |
CH3OCH3 | Dimethyl ether | 5.507 | 5.160 | 0.348 |
HCOOH | Formic acid | 3.684 | 3.319 | 0.365 |
NF3 | Nitrogen trifluoride | 3.176 | 2.810 | 0.367 |
CH2CHCHO | Acrolein | 6.753 | 6.379 | 0.374 |
SO2 | Sulfur dioxide | 4.261 | 3.882 | 0.378 |
CH3SCH3 | Dimethyl sulfide | 7.944 | 7.550 | 0.394 |
C2H5CN | ethyl cyanide | 6.640 | 6.240 | 0.400 |
CH3CN | Acetonitrile | 4.694 | 4.280 | 0.414 |
CH2CHCH3 | Propene | 6.421 | 5.990 | 0.432 |
CH3CH2CHO | Propanal | 6.782 | 6.350 | 0.432 |
CH3NH2 | methyl amine | 4.206 | 3.754 | 0.453 |
C4H4O | Furan | 7.686 | 7.230 | 0.457 |
HCOOH | Formic acid | 3.794 | 3.319 | 0.475 |
N2O4 | Dinitrogen tetroxide | 6.989 | 6.495 | 0.494 |
Si2H6 | disilane | 9.917 | 9.410 | 0.507 |
CF3Cl | Methane, chlorotrifluoro- | 5.158 | 4.650 | 0.508 |
CH3CH2SH | ethanethiol | 7.903 | 7.380 | 0.523 |
CH2CHCHO | Acrolein | 6.916 | 6.379 | 0.537 |
CH3COCH3 | Acetone | 6.833 | 6.270 | 0.563 |
CH3CH2SH | ethanethiol | 7.947 | 7.380 | 0.568 |
C3H8 | Propane | 6.520 | 5.921 | 0.599 |
PH3 | Phosphine | 4.858 | 4.237 | 0.621 |
C3H7OH | 1-Propanol | 7.300 | 6.670 | 0.630 |
CF3Br | Bromotrifluoromethane | 6.282 | 5.650 | 0.631 |
SO3 | Sulfur trioxide | 4.938 | 4.297 | 0.641 |
Br2 | Bromine diatomic | 7.091 | 6.431 | 0.660 |
CH2Br2 | dibromomethane | 9.348 | 8.680 | 0.668 |
GeF4 | Germanium tetrafluoride | 4.725 | 4.050 | 0.676 |
CH3CHO | Acetaldehyde | 4.960 | 4.278 | 0.682 |
C2H5Br | Ethyl bromide | 7.966 | 7.280 | 0.686 |
CH3SH | Methanethiol | 5.902 | 5.186 | 0.715 |
CH2CCH2 | allene | 6.445 | 5.690 | 0.755 |
GeH4 | Germane | 5.570 | 4.770 | 0.800 |
CF2Cl2 | difluorodichloromethane | 7.193 | 6.370 | 0.823 |
C6H6 | Benzene | 10.816 | 9.959 | 0.857 |
N2 | Nitrogen diatomic | 2.570 | 1.710 | 0.860 |
C4H8O2 | Ethyl acetate | 9.481 | 8.620 | 0.861 |
C6H5CHO | benzaldehyde | 13.723 | 12.800 | 0.923 |
CH3SOCH3 | Dimethyl sulfoxide | 8.944 | 7.969 | 0.975 |
PF5 | Phosphorus pentafluoride | 4.627 | 3.650 | 0.978 |
CHCl3 | Chloroform | 9.163 | 8.129 | 1.033 |
SF6 | Sulfur Hexafluoride | 5.529 | 4.490 | 1.039 |
As4 | Arsenic tetramer | 18.500 | 17.293 | 1.207 |
CCl4 | Carbon tetrachloride | 11.291 | 10.002 | 1.288 |