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 | 6.289 | 9.113 | -2.824 |
N2 | Nitrogen diatomic | 0.180 | 1.710 | -1.530 |
BCl3 | Borane, trichloro- | 8.293 | 8.700 | -0.407 |
CS2 | Carbon disulfide | 8.372 | 8.749 | -0.376 |
BrCN | Cyanogen bromide | 5.526 | 5.824 | -0.297 |
Si2H6 | disilane | 9.157 | 9.410 | -0.252 |
C3H6 | Cyclopropane | 5.391 | 5.640 | -0.249 |
C2H4S | Thiirane | 6.677 | 6.910 | -0.233 |
B2H6 | Diborane | 4.917 | 5.115 | -0.198 |
AsH3 | Arsine | 5.282 | 5.468 | -0.186 |
CH2Cl2 | Methylene chloride | 6.475 | 6.659 | -0.185 |
CH3SCH3 | Dimethyl sulfide | 7.375 | 7.550 | -0.175 |
C2H4O | Ethylene oxide | 4.258 | 4.431 | -0.173 |
CH3CCH | propyne | 5.393 | 5.550 | -0.157 |
CH2CHCHO | Acrolein | 6.235 | 6.379 | -0.145 |
CH3CH2OH | Ethanol | 4.974 | 5.112 | -0.138 |
CH3OCH3 | Dimethyl ether | 5.023 | 5.160 | -0.136 |
SiH4 | Silane | 4.647 | 4.777 | -0.131 |
CH3CH2CHO | Propanal | 6.225 | 6.350 | -0.125 |
CH3Br | methyl bromide | 5.494 | 5.610 | -0.116 |
CH2F2 | Methane, difluoro- | 2.654 | 2.761 | -0.107 |
H2Se | Hydrogen selenide | 4.666 | 4.770 | -0.104 |
H2CO | Formaldehyde | 2.666 | 2.770 | -0.104 |
NO2 | Nitrogen dioxide | 2.817 | 2.910 | -0.093 |
C2H5CN | ethyl cyanide | 6.159 | 6.240 | -0.081 |
C2H4 | Ethylene | 4.109 | 4.188 | -0.079 |
HCN | Hydrogen cyanide | 2.520 | 2.593 | -0.073 |
CH2CO | Ketene | 4.328 | 4.400 | -0.071 |
N2O | Nitrous oxide | 2.936 | 2.998 | -0.062 |
CH3CH2SH | ethanethiol | 7.336 | 7.380 | -0.044 |
CH3OH | Methyl alcohol | 3.170 | 3.210 | -0.040 |
C2H2 | Acetylene | 3.448 | 3.487 | -0.039 |
N2O4 | Dinitrogen tetroxide | 6.459 | 6.495 | -0.036 |
H2O | Water | 1.472 | 1.501 | -0.029 |
CH3CH2SH | ethanethiol | 7.354 | 7.380 | -0.026 |
CH2CHCH3 | Propene | 5.970 | 5.990 | -0.020 |
C4H4O | Furan | 7.216 | 7.230 | -0.014 |
HBr | hydrogen bromide | 3.604 | 3.616 | -0.012 |
CH3COCH3 | Acetone | 6.258 | 6.270 | -0.011 |
CHF3 | Methane, trifluoro- | 2.791 | 2.801 | -0.010 |
CH2Br2 | dibromomethane | 8.671 | 8.680 | -0.009 |
C6H5CHO | benzaldehyde | 12.795 | 12.800 | -0.005 |
CH3F | Methyl fluoride | 2.537 | 2.540 | -0.003 |
CH3Cl | Methyl chloride | 4.423 | 4.416 | 0.007 |
CO | Carbon monoxide | 1.961 | 1.953 | 0.008 |
H2 | Hydrogen diatomic | 0.797 | 0.787 | 0.009 |
O2 | Oxygen diatomic | 1.574 | 1.562 | 0.013 |
C2H6 | Ethane | 4.242 | 4.226 | 0.016 |
NF3 | Nitrogen trifluoride | 2.825 | 2.810 | 0.016 |
GeF4 | Germanium tetrafluoride | 4.067 | 4.050 | 0.017 |
Cl2 | Chlorine diatomic | 4.634 | 4.610 | 0.024 |
CH2CHCHO | Acrolein | 6.412 | 6.379 | 0.033 |
CH4 | Methane | 2.482 | 2.448 | 0.034 |
NO | Nitric oxide | 1.733 | 1.698 | 0.035 |
N2 | Nitrogen diatomic | 1.756 | 1.710 | 0.046 |
NH3 | Ammonia | 2.153 | 2.103 | 0.050 |
SO2 | Sulfur dioxide | 3.934 | 3.882 | 0.052 |
HCOOH | Formic acid | 3.377 | 3.319 | 0.058 |
HF | Hydrogen fluoride | 0.861 | 0.800 | 0.061 |
OCS | Carbonyl sulfide | 5.154 | 5.090 | 0.064 |
CH3SOCH3 | Dimethyl sulfoxide | 8.045 | 7.969 | 0.075 |
H2S | Hydrogen sulfide | 3.707 | 3.631 | 0.076 |
CF3Cl | Methane, chlorotrifluoro- | 4.728 | 4.650 | 0.078 |
CH3CN | Acetonitrile | 4.363 | 4.280 | 0.083 |
C4H8O2 | Ethyl acetate | 8.707 | 8.620 | 0.087 |
CO2 | Carbon dioxide | 2.602 | 2.507 | 0.094 |
C2H5Br | Ethyl bromide | 7.375 | 7.280 | 0.095 |
CH3NH2 | methyl amine | 3.855 | 3.754 | 0.102 |
HCl | Hydrogen chloride | 2.624 | 2.515 | 0.109 |
F2 | Fluorine diatomic | 1.270 | 1.160 | 0.110 |
CF3Br | Bromotrifluoromethane | 5.762 | 5.650 | 0.111 |
C3H8 | Propane | 6.038 | 5.921 | 0.117 |
SO3 | Sulfur trioxide | 4.427 | 4.297 | 0.130 |
HCOOH | Formic acid | 3.453 | 3.319 | 0.134 |
SF6 | Sulfur Hexafluoride | 4.638 | 4.490 | 0.148 |
CH3CHO | Acetaldehyde | 4.524 | 4.278 | 0.246 |
CF2Cl2 | difluorodichloromethane | 6.649 | 6.370 | 0.279 |
Br2 | Bromine diatomic | 6.727 | 6.431 | 0.296 |
PF5 | Phosphorus pentafluoride | 3.948 | 3.650 | 0.298 |
PH3 | Phosphine | 4.556 | 4.237 | 0.319 |
CH3SH | Methanethiol | 5.506 | 5.186 | 0.320 |
GeH4 | Germane | 5.131 | 4.770 | 0.361 |
CH2CCH2 | allene | 6.053 | 5.690 | 0.363 |
CHCl3 | Chloroform | 8.514 | 8.129 | 0.384 |
As4 | Arsenic tetramer | 17.679 | 17.293 | 0.386 |
CCl4 | Carbon tetrachloride | 10.495 | 10.002 | 0.492 |