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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 | 6.414 | 9.113 | -2.700 |
CS2 | Carbon disulfide | 8.211 | 8.749 | -0.538 |
N2O4 | Dinitrogen tetroxide | 6.023 | 6.495 | -0.472 |
BCl3 | Borane, trichloro- | 8.228 | 8.700 | -0.472 |
BrCN | Cyanogen bromide | 5.517 | 5.824 | -0.306 |
C2H4S | Thiirane | 6.668 | 6.910 | -0.241 |
CH2Cl2 | Methylene chloride | 6.431 | 6.659 | -0.229 |
C3H6 | Cyclopropane | 5.434 | 5.640 | -0.206 |
C2H4O | Ethylene oxide | 4.259 | 4.431 | -0.172 |
CH3SCH3 | Dimethyl sulfide | 7.393 | 7.550 | -0.157 |
NO2 | Nitrogen dioxide | 2.764 | 2.910 | -0.147 |
AsH3 | Arsine | 5.338 | 5.468 | -0.130 |
CH3Br | methyl bromide | 5.483 | 5.610 | -0.127 |
N2O | Nitrous oxide | 2.879 | 2.998 | -0.118 |
CH3CH2OH | Ethanol | 4.994 | 5.112 | -0.118 |
H2CO | Formaldehyde | 2.659 | 2.770 | -0.110 |
CH2CHCHO | Acrolein | 6.270 | 6.379 | -0.110 |
CH3OCH3 | Dimethyl ether | 5.053 | 5.160 | -0.107 |
CH2CO | Ketene | 4.296 | 4.400 | -0.104 |
CH2F2 | Methane, difluoro- | 2.658 | 2.761 | -0.103 |
CH3CH2CHO | Propanal | 6.261 | 6.350 | -0.089 |
H2Se | Hydrogen selenide | 4.685 | 4.770 | -0.086 |
H2O | Water | 1.440 | 1.501 | -0.061 |
B2H6 | Diborane | 5.057 | 5.115 | -0.059 |
HCN | Hydrogen cyanide | 2.535 | 2.593 | -0.058 |
CH2Br2 | dibromomethane | 8.627 | 8.680 | -0.053 |
NF3 | Nitrogen trifluoride | 2.761 | 2.810 | -0.049 |
CH3CCH | propyne | 5.509 | 5.550 | -0.041 |
CH3OH | Methyl alcohol | 3.173 | 3.210 | -0.037 |
Cl2 | Chlorine diatomic | 4.574 | 4.610 | -0.036 |
C2H4 | Ethylene | 4.158 | 4.188 | -0.030 |
OCS | Carbonyl sulfide | 5.066 | 5.090 | -0.024 |
HBr | hydrogen bromide | 3.596 | 3.616 | -0.019 |
CHF3 | Methane, trifluoro- | 2.785 | 2.801 | -0.016 |
C2H5CN | ethyl cyanide | 6.226 | 6.240 | -0.014 |
CO | Carbon monoxide | 1.941 | 1.953 | -0.012 |
CH3CH2SH | ethanethiol | 7.368 | 7.380 | -0.011 |
C4H4O | Furan | 7.225 | 7.230 | -0.005 |
CH3Cl | Methyl chloride | 4.412 | 4.416 | -0.004 |
Si2H6 | disilane | 9.415 | 9.410 | 0.006 |
O2 | Oxygen diatomic | 1.570 | 1.562 | 0.008 |
CH3CH2SH | ethanethiol | 7.389 | 7.380 | 0.009 |
HCOOH | Formic acid | 3.329 | 3.319 | 0.010 |
CH3F | Methyl fluoride | 2.552 | 2.540 | 0.012 |
CH3COCH3 | Acetone | 6.285 | 6.270 | 0.015 |
SO2 | Sulfur dioxide | 3.904 | 3.882 | 0.021 |
C2H2 | Acetylene | 3.510 | 3.487 | 0.023 |
SiH4 | Silane | 4.803 | 4.777 | 0.026 |
NO | Nitric oxide | 1.725 | 1.698 | 0.027 |
NH3 | Ammonia | 2.134 | 2.103 | 0.031 |
H2 | Hydrogen diatomic | 0.819 | 0.787 | 0.032 |
C6H5CHO | benzaldehyde | 12.832 | 12.800 | 0.032 |
CO2 | Carbon dioxide | 2.542 | 2.507 | 0.035 |
HF | Hydrogen fluoride | 0.839 | 0.800 | 0.039 |
CF3Cl | Methane, chlorotrifluoro- | 4.696 | 4.650 | 0.046 |
N2 | Nitrogen diatomic | 1.765 | 1.710 | 0.055 |
GeF4 | Germanium tetrafluoride | 4.109 | 4.050 | 0.060 |
C2H6 | Ethane | 4.291 | 4.226 | 0.065 |
CH2CHCH3 | Propene | 6.057 | 5.990 | 0.067 |
CH4 | Methane | 2.518 | 2.448 | 0.070 |
CH2CHCHO | Acrolein | 6.451 | 6.379 | 0.072 |
F2 | Fluorine diatomic | 1.242 | 1.160 | 0.082 |
CF3Br | Bromotrifluoromethane | 5.734 | 5.650 | 0.084 |
H2S | Hydrogen sulfide | 3.715 | 3.631 | 0.085 |
HCOOH | Formic acid | 3.405 | 3.319 | 0.086 |
CH3SOCH3 | Dimethyl sulfoxide | 8.058 | 7.969 | 0.089 |
C3H7OH | 1-Propanol | 6.760 | 6.670 | 0.090 |
HCl | Hydrogen chloride | 2.611 | 2.515 | 0.096 |
C4H8O2 | Ethyl acetate | 8.725 | 8.620 | 0.105 |
CH3NH2 | methyl amine | 3.863 | 3.754 | 0.109 |
C2H5Br | Ethyl bromide | 7.395 | 7.280 | 0.115 |
As4 | Arsenic tetramer | 17.419 | 17.293 | 0.126 |
CH3CN | Acetonitrile | 4.413 | 4.280 | 0.134 |
SO3 | Sulfur trioxide | 4.445 | 4.297 | 0.147 |
C3H8 | Propane | 6.106 | 5.921 | 0.185 |
CF2Cl2 | difluorodichloromethane | 6.590 | 6.370 | 0.219 |
Br2 | Bromine diatomic | 6.664 | 6.431 | 0.233 |
CH3CHO | Acetaldehyde | 4.539 | 4.278 | 0.261 |
SF6 | Sulfur Hexafluoride | 4.784 | 4.490 | 0.294 |
C6H6 | Benzene | 10.265 | 9.959 | 0.306 |
CHCl3 | Chloroform | 8.443 | 8.129 | 0.314 |
CH3SH | Methanethiol | 5.516 | 5.186 | 0.330 |
PH3 | Phosphine | 4.616 | 4.237 | 0.380 |
CCl4 | Carbon tetrachloride | 10.392 | 10.002 | 0.390 |
CH2CCH2 | allene | 6.127 | 5.690 | 0.437 |
PF5 | Phosphorus pentafluoride | 4.090 | 3.650 | 0.441 |
GeH4 | Germane | 5.245 | 4.770 | 0.475 |
N2 | Nitrogen diatomic | 3.296 | 1.710 | 1.586 |