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 | 6.394 | 9.113 | -2.719 |
N2 | Nitrogen diatomic | 0.339 | 1.710 | -1.371 |
BCl3 | Borane, trichloro- | 8.304 | 8.700 | -0.396 |
CS2 | Carbon disulfide | 8.427 | 8.749 | -0.322 |
BrCN | Cyanogen bromide | 5.571 | 5.824 | -0.253 |
CH2Cl2 | Methylene chloride | 6.505 | 6.659 | -0.155 |
C3H6 | Cyclopropane | 5.499 | 5.640 | -0.141 |
C2H4S | Thiirane | 6.784 | 6.910 | -0.126 |
AsH3 | Arsine | 5.351 | 5.468 | -0.117 |
C2H4O | Ethylene oxide | 4.340 | 4.431 | -0.090 |
B2H6 | Diborane | 5.033 | 5.115 | -0.082 |
Si2H6 | disilane | 9.329 | 9.410 | -0.080 |
CH3Br | methyl bromide | 5.536 | 5.610 | -0.074 |
H2Se | Hydrogen selenide | 4.697 | 4.770 | -0.073 |
NO2 | Nitrogen dioxide | 2.837 | 2.910 | -0.073 |
CH3SCH3 | Dimethyl sulfide | 7.482 | 7.550 | -0.068 |
CH2F2 | Methane, difluoro- | 2.695 | 2.761 | -0.066 |
H2CO | Formaldehyde | 2.705 | 2.770 | -0.065 |
CH3CH2OH | Ethanol | 5.053 | 5.112 | -0.059 |
CH3OCH3 | Dimethyl ether | 5.111 | 5.160 | -0.049 |
SiH4 | Silane | 4.736 | 4.777 | -0.042 |
CH3CCH | propyne | 5.509 | 5.550 | -0.041 |
HCN | Hydrogen cyanide | 2.560 | 2.593 | -0.033 |
CH2CHCHO | Acrolein | 6.355 | 6.379 | -0.024 |
HBr | hydrogen bromide | 3.591 | 3.616 | -0.024 |
H2O | Water | 1.478 | 1.501 | -0.023 |
CH3CH2CHO | Propanal | 6.329 | 6.350 | -0.021 |
N2O | Nitrous oxide | 2.981 | 2.998 | -0.016 |
C2H4 | Ethylene | 4.192 | 4.188 | 0.005 |
CH3OH | Methyl alcohol | 3.218 | 3.210 | 0.008 |
CH2CO | Ketene | 4.414 | 4.400 | 0.014 |
O2 | Oxygen diatomic | 1.581 | 1.562 | 0.019 |
CO | Carbon monoxide | 1.974 | 1.953 | 0.021 |
H2 | Hydrogen diatomic | 0.814 | 0.787 | 0.026 |
CH2Br2 | dibromomethane | 8.710 | 8.680 | 0.030 |
C2H5CN | ethyl cyanide | 6.270 | 6.240 | 0.030 |
CHF3 | Methane, trifluoro- | 2.832 | 2.801 | 0.031 |
C2H2 | Acetylene | 3.520 | 3.487 | 0.033 |
CH3F | Methyl fluoride | 2.578 | 2.540 | 0.038 |
NO | Nitric oxide | 1.743 | 1.698 | 0.045 |
CH3Cl | Methyl chloride | 4.462 | 4.416 | 0.046 |
Cl2 | Chlorine diatomic | 4.659 | 4.610 | 0.049 |
NF3 | Nitrogen trifluoride | 2.861 | 2.810 | 0.051 |
HF | Hydrogen fluoride | 0.854 | 0.800 | 0.054 |
CH3CH2SH | ethanethiol | 7.442 | 7.380 | 0.062 |
N2 | Nitrogen diatomic | 1.780 | 1.710 | 0.070 |
N2O4 | Dinitrogen tetroxide | 6.565 | 6.495 | 0.070 |
NH3 | Ammonia | 2.179 | 2.103 | 0.076 |
CH3CH2SH | ethanethiol | 7.459 | 7.380 | 0.079 |
CH4 | Methane | 2.532 | 2.448 | 0.084 |
CH3COCH3 | Acetone | 6.363 | 6.270 | 0.093 |
C2H6 | Ethane | 4.320 | 4.226 | 0.094 |
H2S | Hydrogen sulfide | 3.732 | 3.631 | 0.101 |
HCOOH | Formic acid | 3.422 | 3.319 | 0.103 |
HCl | Hydrogen chloride | 2.619 | 2.515 | 0.104 |
CF3Cl | Methane, chlorotrifluoro- | 4.761 | 4.650 | 0.111 |
OCS | Carbonyl sulfide | 5.204 | 5.090 | 0.113 |
F2 | Fluorine diatomic | 1.278 | 1.160 | 0.118 |
C4H4O | Furan | 7.353 | 7.230 | 0.124 |
CO2 | Carbon dioxide | 2.642 | 2.507 | 0.135 |
GeF4 | Germanium tetrafluoride | 4.185 | 4.050 | 0.135 |
CF3Br | Bromotrifluoromethane | 5.799 | 5.650 | 0.149 |
CH2CHCHO | Acrolein | 6.535 | 6.379 | 0.155 |
C3H7OH | 1-Propanol | 6.828 | 6.670 | 0.158 |
CH3CN | Acetonitrile | 4.441 | 4.280 | 0.161 |
CH3NH2 | methyl amine | 3.915 | 3.754 | 0.162 |
C2H5Br | Ethyl bromide | 7.458 | 7.280 | 0.178 |
HCOOH | Formic acid | 3.501 | 3.319 | 0.182 |
SO2 | Sulfur dioxide | 4.101 | 3.882 | 0.218 |
C3H8 | Propane | 6.148 | 5.921 | 0.226 |
C4H8O2 | Ethyl acetate | 8.855 | 8.620 | 0.236 |
C6H5CHO | benzaldehyde | 13.049 | 12.800 | 0.249 |
CH3SOCH3 | Dimethyl sulfoxide | 8.272 | 7.969 | 0.302 |
CF2Cl2 | difluorodichloromethane | 6.676 | 6.370 | 0.306 |
Br2 | Bromine diatomic | 6.753 | 6.431 | 0.322 |
CH3CHO | Acetaldehyde | 4.601 | 4.278 | 0.323 |
PH3 | Phosphine | 4.623 | 4.237 | 0.386 |
CH3SH | Methanethiol | 5.575 | 5.186 | 0.389 |
SO3 | Sulfur trioxide | 4.692 | 4.297 | 0.395 |
CHCl3 | Chloroform | 8.543 | 8.129 | 0.414 |
SF6 | Sulfur Hexafluoride | 4.913 | 4.490 | 0.423 |
GeH4 | Germane | 5.212 | 4.770 | 0.442 |
C6H6 | Benzene | 10.439 | 9.959 | 0.479 |
CH2CCH2 | allene | 6.187 | 5.690 | 0.497 |
PF5 | Phosphorus pentafluoride | 4.162 | 3.650 | 0.513 |
CCl4 | Carbon tetrachloride | 10.529 | 10.002 | 0.526 |
As4 | Arsenic tetramer | 17.941 | 17.293 | 0.647 |