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 | 6.224 | 9.113 | -2.889 |
BCl3 | Borane, trichloro- | 8.177 | 8.700 | -0.523 |
CS2 | Carbon disulfide | 8.240 | 8.749 | -0.508 |
BrCN | Cyanogen bromide | 5.420 | 5.824 | -0.403 |
C2H4S | Thiirane | 6.560 | 6.910 | -0.350 |
CH2CHCHO | Acrolein | 6.065 | 6.379 | -0.314 |
C3H6 | Cyclopropane | 5.329 | 5.640 | -0.311 |
CH3CH2CHO | Propanal | 6.068 | 6.350 | -0.282 |
C2H4O | Ethylene oxide | 4.162 | 4.431 | -0.268 |
CH2Cl2 | Methylene chloride | 6.397 | 6.659 | -0.262 |
CH3SCH3 | Dimethyl sulfide | 7.288 | 7.550 | -0.262 |
CH3OCH3 | Dimethyl ether | 4.899 | 5.160 | -0.261 |
GeF4 | Germanium tetrafluoride | 3.794 | 4.050 | -0.256 |
CH3CH2OH | Ethanol | 4.872 | 5.112 | -0.240 |
Si2H6 | disilane | 9.173 | 9.410 | -0.236 |
B2H6 | Diborane | 4.906 | 5.115 | -0.209 |
CH3CCH | propyne | 5.353 | 5.550 | -0.197 |
CH2CO | Ketene | 4.206 | 4.400 | -0.194 |
CH3SOCH3 | Dimethyl sulfoxide | 7.779 | 7.969 | -0.191 |
CH2F2 | Methane, difluoro- | 2.574 | 2.761 | -0.186 |
H2CO | Formaldehyde | 2.584 | 2.770 | -0.186 |
NO2 | Nitrogen dioxide | 2.727 | 2.910 | -0.183 |
SiH4 | Silane | 4.600 | 4.777 | -0.178 |
SO2 | Sulfur dioxide | 3.709 | 3.882 | -0.174 |
N2O | Nitrous oxide | 2.826 | 2.998 | -0.172 |
AsH3 | Arsine | 5.298 | 5.468 | -0.170 |
CH3Br | methyl bromide | 5.442 | 5.610 | -0.168 |
H2Se | Hydrogen selenide | 4.609 | 4.770 | -0.161 |
C2H5CN | ethyl cyanide | 6.086 | 6.240 | -0.155 |
NF3 | Nitrogen trifluoride | 2.658 | 2.810 | -0.152 |
CH3COCH3 | Acetone | 6.122 | 6.270 | -0.148 |
C4H4O | Furan | 7.085 | 7.230 | -0.145 |
SO3 | Sulfur trioxide | 4.153 | 4.297 | -0.145 |
C2H4 | Ethylene | 4.056 | 4.188 | -0.132 |
CH2CHCHO | Acrolein | 6.248 | 6.379 | -0.131 |
CH3OH | Methyl alcohol | 3.088 | 3.210 | -0.122 |
CH3CH2SH | ethanethiol | 7.259 | 7.380 | -0.120 |
CHF3 | Methane, trifluoro- | 2.682 | 2.801 | -0.119 |
C4H8O2 | Ethyl acetate | 8.507 | 8.620 | -0.113 |
H2O | Water | 1.393 | 1.501 | -0.108 |
CH2Br2 | dibromomethane | 8.572 | 8.680 | -0.108 |
HCN | Hydrogen cyanide | 2.486 | 2.593 | -0.107 |
CH3CH2SH | ethanethiol | 7.276 | 7.380 | -0.103 |
CH2CHCH3 | Propene | 5.901 | 5.990 | -0.089 |
HCOOH | Formic acid | 3.232 | 3.319 | -0.087 |
SF6 | Sulfur Hexafluoride | 4.409 | 4.490 | -0.081 |
C3H7OH | 1-Propanol | 6.602 | 6.670 | -0.068 |
As4 | Arsenic tetramer | 17.226 | 17.293 | -0.067 |
C2H2 | Acetylene | 3.425 | 3.487 | -0.062 |
CH3F | Methyl fluoride | 2.483 | 2.540 | -0.057 |
OCS | Carbonyl sulfide | 5.039 | 5.090 | -0.051 |
CF3Cl | Methane, chlorotrifluoro- | 4.606 | 4.650 | -0.044 |
CO | Carbon monoxide | 1.910 | 1.953 | -0.043 |
NH3 | Ammonia | 2.065 | 2.103 | -0.038 |
CH3Cl | Methyl chloride | 4.381 | 4.416 | -0.035 |
HCOOH | Formic acid | 3.292 | 3.319 | -0.028 |
C2H6 | Ethane | 4.200 | 4.226 | -0.027 |
Cl2 | Chlorine diatomic | 4.586 | 4.610 | -0.024 |
HBr | hydrogen bromide | 3.596 | 3.616 | -0.020 |
CF3Br | Bromotrifluoromethane | 5.633 | 5.650 | -0.017 |
CO2 | Carbon dioxide | 2.496 | 2.507 | -0.012 |
O2 | Oxygen diatomic | 1.551 | 1.562 | -0.011 |
NO | Nitric oxide | 1.702 | 1.698 | 0.004 |
H2 | Hydrogen diatomic | 0.795 | 0.787 | 0.008 |
CH3NH2 | methyl amine | 3.765 | 3.754 | 0.012 |
HF | Hydrogen fluoride | 0.814 | 0.800 | 0.014 |
CH4 | Methane | 2.466 | 2.448 | 0.018 |
C2H5Br | Ethyl bromide | 7.300 | 7.280 | 0.020 |
H2S | Hydrogen sulfide | 3.655 | 3.631 | 0.024 |
N2 | Nitrogen diatomic | 1.737 | 1.710 | 0.027 |
CH3CN | Acetonitrile | 4.309 | 4.280 | 0.029 |
F2 | Fluorine diatomic | 1.209 | 1.160 | 0.049 |
C3H8 | Propane | 5.973 | 5.921 | 0.052 |
HCl | Hydrogen chloride | 2.596 | 2.515 | 0.081 |
C6H6 | Benzene | 10.064 | 9.959 | 0.104 |
CH3CHO | Acetaldehyde | 4.402 | 4.278 | 0.124 |
CF2Cl2 | difluorodichloromethane | 6.506 | 6.370 | 0.135 |
Br2 | Bromine diatomic | 6.653 | 6.431 | 0.222 |
CH2CCH2 | allene | 5.948 | 5.690 | 0.258 |
CH3SH | Methanethiol | 5.446 | 5.186 | 0.260 |
PH3 | Phosphine | 4.497 | 4.237 | 0.261 |
CHCl3 | Chloroform | 8.399 | 8.129 | 0.270 |
CCl4 | Carbon tetrachloride | 10.339 | 10.002 | 0.336 |
GeH4 | Germane | 5.227 | 4.770 | 0.457 |
N2 | Nitrogen diatomic | 8.565 | 1.710 | 6.855 |