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 | 5.982 | 9.113 | -3.131 |
CS2 | Carbon disulfide | 7.593 | 8.749 | -1.156 |
BCl3 | Borane, trichloro- | 7.839 | 8.700 | -0.861 |
CH2Cl2 | Methylene chloride | 5.878 | 6.659 | -0.781 |
C2H4S | Thiirane | 6.193 | 6.910 | -0.717 |
O3 | Ozone | 2.369 | 3.079 | -0.710 |
N2O4 | Dinitrogen tetroxide | 5.821 | 6.495 | -0.674 |
BrCN | Cyanogen bromide | 5.191 | 5.824 | -0.633 |
H2Se | Hydrogen selenide | 4.142 | 4.770 | -0.628 |
CH2Br2 | dibromomethane | 8.109 | 8.680 | -0.571 |
CH3SCH3 | Dimethyl sulfide | 6.985 | 7.550 | -0.565 |
S | Sulfur atom | 2.345 | 2.900 | -0.555 |
CH3Br | methyl bromide | 5.076 | 5.610 | -0.534 |
HBr | hydrogen bromide | 3.127 | 3.616 | -0.489 |
H2S | Hydrogen sulfide | 3.144 | 3.631 | -0.486 |
CH2CO | Ketene | 3.924 | 4.400 | -0.475 |
NO2 | Nitrogen dioxide | 2.447 | 2.910 | -0.463 |
OCS | Carbonyl sulfide | 4.631 | 5.090 | -0.459 |
CH3CH2SH | ethanethiol | 6.924 | 7.380 | -0.455 |
AsH3 | Arsine | 5.016 | 5.468 | -0.452 |
Si2H6 | disilane | 8.978 | 9.410 | -0.432 |
CH2CHCHO | Acrolein | 5.961 | 6.379 | -0.419 |
C4H4O | Furan | 6.813 | 7.230 | -0.417 |
CH3Cl | Methyl chloride | 4.011 | 4.416 | -0.405 |
C6H5CHO | benzaldehyde | 12.398 | 12.800 | -0.403 |
CH3CCH | propyne | 5.149 | 5.550 | -0.401 |
SO2 | Sulfur dioxide | 3.484 | 3.882 | -0.398 |
As4 | Arsenic tetramer | 16.907 | 17.293 | -0.386 |
N2H4 | Hydrazine | 3.076 | 3.460 | -0.385 |
HCl | Hydrogen chloride | 2.131 | 2.515 | -0.383 |
N2O | Nitrous oxide | 2.618 | 2.998 | -0.380 |
P | Phosphorus atom | 3.252 | 3.630 | -0.378 |
C2H4 | Ethylene | 3.814 | 4.188 | -0.374 |
C3H6 | Cyclopropane | 5.275 | 5.640 | -0.365 |
C2H4O | Ethylene oxide | 4.078 | 4.431 | -0.353 |
C2H2 | Acetylene | 3.138 | 3.487 | -0.348 |
Br2 | Bromine diatomic | 6.083 | 6.431 | -0.348 |
NF3 | Nitrogen trifluoride | 2.474 | 2.810 | -0.335 |
CF3Cl | Methane, chlorotrifluoro- | 4.326 | 4.650 | -0.324 |
CHCl3 | Chloroform | 7.815 | 8.129 | -0.315 |
SO3 | Sulfur trioxide | 3.996 | 4.297 | -0.302 |
CH2F2 | Methane, difluoro- | 2.464 | 2.761 | -0.297 |
H2O | Water | 1.205 | 1.501 | -0.296 |
CH3CH2OH | Ethanol | 4.817 | 5.112 | -0.296 |
CH3NO2 | Methane, nitro- | 4.505 | 4.800 | -0.295 |
H2CO | Formaldehyde | 2.475 | 2.770 | -0.295 |
CH3SOCH3 | Dimethyl sulfoxide | 7.678 | 7.969 | -0.291 |
C2N2 | Cyanogen | 4.725 | 5.015 | -0.289 |
CH3OCH3 | Dimethyl ether | 4.883 | 5.160 | -0.276 |
CF3Br | Bromotrifluoromethane | 5.375 | 5.650 | -0.276 |
SiH4 | Silane | 4.505 | 4.777 | -0.273 |
NH3 | Ammonia | 1.830 | 2.103 | -0.272 |
CCl4 | Carbon tetrachloride | 9.736 | 10.002 | -0.267 |
CF2Cl2 | difluorodichloromethane | 6.110 | 6.370 | -0.260 |
CH2CHCHO | Acrolein | 6.120 | 6.379 | -0.259 |
HCN | Hydrogen cyanide | 2.339 | 2.593 | -0.254 |
O2 | Oxygen diatomic | 1.308 | 1.562 | -0.254 |
CH3CH2CHO | Propanal | 6.100 | 6.350 | -0.250 |
NO | Nitric oxide | 1.458 | 1.698 | -0.240 |
CH2CHCH3 | Propene | 5.752 | 5.990 | -0.237 |
CHF3 | Methane, trifluoro- | 2.564 | 2.801 | -0.237 |
C2H5Br | Ethyl bromide | 7.047 | 7.280 | -0.234 |
B2H6 | Diborane | 4.883 | 5.115 | -0.232 |
CH3OH | Methyl alcohol | 2.978 | 3.210 | -0.232 |
SF6 | Sulfur Hexafluoride | 4.269 | 4.490 | -0.220 |
C2H5CN | ethyl cyanide | 6.024 | 6.240 | -0.216 |
HCOOH | Formic acid | 3.109 | 3.319 | -0.210 |
GeF4 | Germanium tetrafluoride | 3.842 | 4.050 | -0.208 |
C6H6 | Benzene | 9.761 | 9.959 | -0.199 |
F2 | Fluorine diatomic | 0.967 | 1.160 | -0.193 |
CH3CH2CH2CH3 | Butane | 7.832 | 8.020 | -0.188 |
CO2 | Carbon dioxide | 2.347 | 2.507 | -0.161 |
CH3SH | Methanethiol | 5.034 | 5.186 | -0.152 |
CH3F | Methyl fluoride | 2.389 | 2.540 | -0.151 |
HF | Hydrogen fluoride | 0.651 | 0.800 | -0.149 |
CH3COCH3 | Acetone | 6.126 | 6.270 | -0.144 |
HCOOH | Formic acid | 3.176 | 3.319 | -0.143 |
CH3NH2 | methyl amine | 3.613 | 3.754 | -0.140 |
CO | Carbon monoxide | 1.820 | 1.953 | -0.133 |
N2 | Nitrogen diatomic | 1.586 | 1.710 | -0.124 |
CH3CN | Acetonitrile | 4.204 | 4.280 | -0.075 |
CH4 | Methane | 2.375 | 2.448 | -0.073 |
C3H7OH | 1-Propanol | 6.602 | 6.670 | -0.068 |
C2H6 | Ethane | 4.173 | 4.226 | -0.053 |
H2+ | Hydrogen cation | 0.424 | 0.469 | -0.046 |
PH3 | Phosphine | 4.199 | 4.237 | -0.037 |
C4H8O2 | Ethyl acetate | 8.593 | 8.620 | -0.027 |
CH2CCH2 | allene | 5.686 | 5.690 | -0.004 |
C3H6O3 | 1,3,5-Trioxane | 7.020 | 7.020 | 0.000 |
PF5 | Phosphorus pentafluoride | 3.676 | 3.650 | 0.026 |
C3H8 | Propane | 5.998 | 5.921 | 0.077 |
CH3CHO | Acetaldehyde | 4.357 | 4.278 | 0.079 |
GeH4 | Germane | 5.037 | 4.770 | 0.267 |
N2 | Nitrogen diatomic | 2.067 | 1.710 | 0.357 |
CaO | Calcium monoxide | 7.579 | 2.841 | 4.739 |