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 | 6.772 | 9.113 | -2.341 |
CS2 | Carbon disulfide | 8.385 | 8.749 | -0.364 |
BCl3 | Borane, trichloro- | 8.672 | 8.700 | -0.028 |
BrCN | Cyanogen bromide | 5.804 | 5.824 | -0.020 |
NO2 | Nitrogen dioxide | 2.922 | 2.910 | 0.012 |
N2O | Nitrous oxide | 3.022 | 2.998 | 0.024 |
HCN | Hydrogen cyanide | 2.654 | 2.593 | 0.061 |
C2H4S | Thiirane | 6.986 | 6.910 | 0.076 |
C3H6 | Cyclopropane | 5.722 | 5.640 | 0.082 |
H2 | Hydrogen diatomic | 0.871 | 0.787 | 0.083 |
O2 | Oxygen diatomic | 1.649 | 1.562 | 0.087 |
CO | Carbon monoxide | 2.043 | 1.953 | 0.090 |
H2CO | Formaldehyde | 2.862 | 2.770 | 0.092 |
AsH3 | Arsine | 5.561 | 5.468 | 0.093 |
H2O | Water | 1.601 | 1.501 | 0.100 |
CH2CO | Ketene | 4.505 | 4.400 | 0.106 |
C2H4O | Ethylene oxide | 4.551 | 4.431 | 0.120 |
CH2Cl2 | Methylene chloride | 6.785 | 6.659 | 0.126 |
HF | Hydrogen fluoride | 0.931 | 0.800 | 0.131 |
C2H4 | Ethylene | 4.319 | 4.188 | 0.131 |
N2 | Nitrogen diatomic | 1.844 | 1.710 | 0.134 |
CH3Br | methyl bromide | 5.744 | 5.610 | 0.134 |
H2Se | Hydrogen selenide | 4.907 | 4.770 | 0.137 |
CH2F2 | Methane, difluoro- | 2.898 | 2.761 | 0.137 |
HBr | hydrogen bromide | 3.760 | 3.616 | 0.144 |
Cl2 | Chlorine diatomic | 4.758 | 4.610 | 0.148 |
NO | Nitric oxide | 1.848 | 1.698 | 0.149 |
OCS | Carbonyl sulfide | 5.241 | 5.090 | 0.151 |
C2H2 | Acetylene | 3.643 | 3.487 | 0.156 |
F2 | Fluorine diatomic | 1.329 | 1.160 | 0.168 |
B2H6 | Diborane | 5.305 | 5.115 | 0.190 |
CO2 | Carbon dioxide | 2.702 | 2.507 | 0.195 |
N2O4 | Dinitrogen tetroxide | 6.691 | 6.495 | 0.196 |
CH3F | Methyl fluoride | 2.741 | 2.540 | 0.201 |
CH4 | Methane | 2.659 | 2.448 | 0.211 |
CH3OH | Methyl alcohol | 3.423 | 3.210 | 0.214 |
CH3Cl | Methyl chloride | 4.631 | 4.416 | 0.216 |
HCl | Hydrogen chloride | 2.739 | 2.515 | 0.225 |
NH3 | Ammonia | 2.336 | 2.103 | 0.234 |
CH3CCH | propyne | 5.795 | 5.550 | 0.245 |
CH3CH2OH | Ethanol | 5.370 | 5.112 | 0.257 |
CH3SCH3 | Dimethyl sulfide | 7.808 | 7.550 | 0.258 |
CHF3 | Methane, trifluoro- | 3.063 | 2.801 | 0.262 |
H2S | Hydrogen sulfide | 3.898 | 3.631 | 0.267 |
NF3 | Nitrogen trifluoride | 3.088 | 2.810 | 0.278 |
CH2CHCHO | Acrolein | 6.664 | 6.379 | 0.285 |
SiH4 | Silane | 5.071 | 4.777 | 0.294 |
CH3OCH3 | Dimethyl ether | 5.456 | 5.160 | 0.296 |
SO2 | Sulfur dioxide | 4.189 | 3.882 | 0.306 |
C2H6 | Ethane | 4.534 | 4.226 | 0.308 |
HCOOH | Formic acid | 3.639 | 3.319 | 0.319 |
C2H5CN | ethyl cyanide | 6.587 | 6.240 | 0.347 |
C4H4O | Furan | 7.578 | 7.230 | 0.348 |
CH2CHCH3 | Propene | 6.360 | 5.990 | 0.371 |
CH3CH2CHO | Propanal | 6.728 | 6.350 | 0.379 |
CH3CN | Acetonitrile | 4.660 | 4.280 | 0.380 |
CH3NH2 | methyl amine | 4.158 | 3.754 | 0.404 |
CH3CH2SH | ethanethiol | 7.786 | 7.380 | 0.406 |
CF3Cl | Methane, chlorotrifluoro- | 5.061 | 4.650 | 0.411 |
CH2Br2 | dibromomethane | 9.107 | 8.680 | 0.427 |
HCOOH | Formic acid | 3.747 | 3.319 | 0.428 |
CH3CH2SH | ethanethiol | 7.828 | 7.380 | 0.449 |
CH2CHCHO | Acrolein | 6.834 | 6.379 | 0.454 |
Br2 | Bromine diatomic | 6.908 | 6.431 | 0.477 |
CH3COCH3 | Acetone | 6.770 | 6.270 | 0.500 |
Si2H6 | disilane | 9.937 | 9.410 | 0.527 |
C2H5Br | Ethyl bromide | 7.811 | 7.280 | 0.531 |
SO3 | Sulfur trioxide | 4.834 | 4.297 | 0.537 |
C3H8 | Propane | 6.472 | 5.921 | 0.550 |
C3H7OH | 1-Propanol | 7.239 | 6.670 | 0.569 |
PH3 | Phosphine | 4.816 | 4.237 | 0.580 |
GeF4 | Germanium tetrafluoride | 4.648 | 4.050 | 0.598 |
CH3SH | Methanethiol | 5.799 | 5.186 | 0.613 |
As4 | Arsenic tetramer | 17.919 | 17.293 | 0.626 |
CH3CHO | Acetaldehyde | 4.916 | 4.278 | 0.637 |
CF2Cl2 | difluorodichloromethane | 7.035 | 6.370 | 0.664 |
CH2CCH2 | allene | 6.359 | 5.690 | 0.669 |
C6H6 | Benzene | 10.673 | 9.959 | 0.713 |
C6H5CHO | benzaldehyde | 13.552 | 12.800 | 0.752 |
GeH4 | Germane | 5.534 | 4.770 | 0.764 |
C4H8O2 | Ethyl acetate | 9.388 | 8.620 | 0.768 |
CH3SOCH3 | Dimethyl sulfoxide | 8.742 | 7.969 | 0.773 |
CHCl3 | Chloroform | 8.937 | 8.129 | 0.808 |
N2 | Nitrogen diatomic | 2.527 | 1.710 | 0.817 |
SF6 | Sulfur Hexafluoride | 5.372 | 4.490 | 0.882 |
PF5 | Phosphorus pentafluoride | 4.573 | 3.650 | 0.923 |
CCl4 | Carbon tetrachloride | 10.999 | 10.002 | 0.997 |