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 | 6.417 | 9.113 | -2.696 |
CS2 | Carbon disulfide | 8.240 | 8.749 | -0.509 |
BCl3 | Borane, trichloro- | 8.376 | 8.700 | -0.324 |
BrCN | Cyanogen bromide | 5.623 | 5.824 | -0.201 |
C2H4S | Thiirane | 6.770 | 6.910 | -0.139 |
AsH3 | Arsine | 5.330 | 5.468 | -0.138 |
C3H6 | Cyclopropane | 5.525 | 5.640 | -0.115 |
CH2Cl2 | Methylene chloride | 6.558 | 6.659 | -0.101 |
NO2 | Nitrogen dioxide | 2.828 | 2.910 | -0.082 |
Si2H6 | disilane | 9.329 | 9.410 | -0.081 |
B2H6 | Diborane | 5.037 | 5.115 | -0.078 |
C2H4O | Ethylene oxide | 4.365 | 4.431 | -0.066 |
N2O | Nitrous oxide | 2.937 | 2.998 | -0.061 |
N2O4 | Dinitrogen tetroxide | 6.437 | 6.495 | -0.058 |
H2Se | Hydrogen selenide | 4.720 | 4.770 | -0.050 |
H2CO | Formaldehyde | 2.726 | 2.770 | -0.044 |
SiH4 | Silane | 4.737 | 4.777 | -0.041 |
CH3Br | methyl bromide | 5.576 | 5.610 | -0.034 |
CH2CO | Ketene | 4.370 | 4.400 | -0.029 |
CH3SCH3 | Dimethyl sulfide | 7.529 | 7.550 | -0.021 |
HCN | Hydrogen cyanide | 2.577 | 2.593 | -0.016 |
CH2F2 | Methane, difluoro- | 2.752 | 2.761 | -0.008 |
C2H4 | Ethylene | 4.202 | 4.188 | 0.015 |
H2O | Water | 1.516 | 1.501 | 0.015 |
CO | Carbon monoxide | 1.969 | 1.953 | 0.016 |
CH3CH2OH | Ethanol | 5.129 | 5.112 | 0.016 |
HBr | hydrogen bromide | 3.633 | 3.616 | 0.018 |
CH3OCH3 | Dimethyl ether | 5.182 | 5.160 | 0.022 |
Cl2 | Chlorine diatomic | 4.636 | 4.610 | 0.026 |
H2 | Hydrogen diatomic | 0.817 | 0.787 | 0.030 |
OCS | Carbonyl sulfide | 5.122 | 5.090 | 0.032 |
CH2CHCHO | Acrolein | 6.414 | 6.379 | 0.035 |
CH3CCH | propyne | 5.592 | 5.550 | 0.042 |
O2 | Oxygen diatomic | 1.607 | 1.562 | 0.045 |
CH3OH | Methyl alcohol | 3.268 | 3.210 | 0.058 |
CH3CH2CHO | Propanal | 6.410 | 6.350 | 0.060 |
C2H2 | Acetylene | 3.552 | 3.487 | 0.066 |
NO | Nitric oxide | 1.765 | 1.698 | 0.067 |
CH3Cl | Methyl chloride | 4.486 | 4.416 | 0.070 |
CH3F | Methyl fluoride | 2.616 | 2.540 | 0.076 |
N2 | Nitrogen diatomic | 1.790 | 1.710 | 0.079 |
HF | Hydrogen fluoride | 0.882 | 0.800 | 0.082 |
CH4 | Methane | 2.547 | 2.448 | 0.099 |
CHF3 | Methane, trifluoro- | 2.902 | 2.801 | 0.102 |
CO2 | Carbon dioxide | 2.610 | 2.507 | 0.103 |
NF3 | Nitrogen trifluoride | 2.921 | 2.810 | 0.111 |
C2H5CN | ethyl cyanide | 6.352 | 6.240 | 0.112 |
NH3 | Ammonia | 2.220 | 2.103 | 0.117 |
CH3CH2SH | ethanethiol | 7.498 | 7.380 | 0.118 |
H2S | Hydrogen sulfide | 3.751 | 3.631 | 0.120 |
C4H4O | Furan | 7.354 | 7.230 | 0.124 |
HCl | Hydrogen chloride | 2.642 | 2.515 | 0.127 |
F2 | Fluorine diatomic | 1.288 | 1.160 | 0.128 |
As4 | Arsenic tetramer | 17.422 | 17.293 | 0.129 |
CH2Br2 | dibromomethane | 8.809 | 8.680 | 0.129 |
C2H6 | Ethane | 4.358 | 4.226 | 0.132 |
HCOOH | Formic acid | 3.455 | 3.319 | 0.136 |
SO2 | Sulfur dioxide | 4.024 | 3.882 | 0.142 |
CH2CHCH3 | Propene | 6.141 | 5.990 | 0.152 |
CH3COCH3 | Acetone | 6.457 | 6.270 | 0.187 |
CF3Cl | Methane, chlorotrifluoro- | 4.853 | 4.650 | 0.203 |
CH2CHCHO | Acrolein | 6.594 | 6.379 | 0.215 |
CH3CN | Acetonitrile | 4.496 | 4.280 | 0.216 |
CH3NH2 | methyl amine | 3.972 | 3.754 | 0.218 |
HCOOH | Formic acid | 3.543 | 3.319 | 0.223 |
C3H7OH | 1-Propanol | 6.927 | 6.670 | 0.257 |
C2H5Br | Ethyl bromide | 7.541 | 7.280 | 0.261 |
CF3Br | Bromotrifluoromethane | 5.918 | 5.650 | 0.268 |
GeF4 | Germanium tetrafluoride | 4.333 | 4.050 | 0.283 |
C3H8 | Propane | 6.210 | 5.921 | 0.289 |
Br2 | Bromine diatomic | 6.738 | 6.431 | 0.307 |
C6H5CHO | benzaldehyde | 13.112 | 12.800 | 0.312 |
SO3 | Sulfur trioxide | 4.625 | 4.297 | 0.328 |
C4H8O2 | Ethyl acetate | 8.973 | 8.620 | 0.353 |
CH3SOCH3 | Dimethyl sulfoxide | 8.327 | 7.969 | 0.357 |
PH3 | Phosphine | 4.609 | 4.237 | 0.372 |
CH3CHO | Acetaldehyde | 4.662 | 4.278 | 0.384 |
CF2Cl2 | difluorodichloromethane | 6.774 | 6.370 | 0.403 |
CH3SH | Methanethiol | 5.602 | 5.186 | 0.415 |
C6H6 | Benzene | 10.404 | 9.959 | 0.444 |
GeH4 | Germane | 5.220 | 4.770 | 0.450 |
CHCl3 | Chloroform | 8.627 | 8.129 | 0.498 |
CH2CCH2 | allene | 6.191 | 5.690 | 0.501 |
SF6 | Sulfur Hexafluoride | 5.031 | 4.490 | 0.541 |
CCl4 | Carbon tetrachloride | 10.630 | 10.002 | 0.627 |
PF5 | Phosphorus pentafluoride | 4.284 | 3.650 | 0.634 |
N2 | Nitrogen diatomic | 2.556 | 1.710 | 0.846 |