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 |
---|---|---|---|---|
N2 | Nitrogen diatomic | -4.337 | 1.710 | -6.047 |
SiH3Cl | chlorosilane | 6.158 | 9.113 | -2.956 |
NO2 | Nitrogen dioxide | 1.351 | 2.910 | -1.560 |
BCl3 | Borane, trichloro- | 8.169 | 8.700 | -0.531 |
Si2H6 | disilane | 8.935 | 9.410 | -0.475 |
BrCN | Cyanogen bromide | 5.424 | 5.824 | -0.399 |
AsH3 | Arsine | 5.125 | 5.468 | -0.343 |
C2H4S | Thiirane | 6.579 | 6.910 | -0.331 |
CH2Cl2 | Methylene chloride | 6.341 | 6.659 | -0.319 |
C3H6 | Cyclopropane | 5.325 | 5.640 | -0.315 |
CH3SCH3 | Dimethyl sulfide | 7.244 | 7.550 | -0.306 |
CH2CHCHO | Acrolein | 6.087 | 6.379 | -0.292 |
B2H6 | Diborane | 4.827 | 5.115 | -0.288 |
CH3CCH | propyne | 5.274 | 5.550 | -0.276 |
CH2Br2 | dibromomethane | 8.410 | 8.680 | -0.270 |
SiH4 | Silane | 4.523 | 4.777 | -0.255 |
CH3Br | methyl bromide | 5.361 | 5.610 | -0.249 |
CH3OCH3 | Dimethyl ether | 4.912 | 5.160 | -0.247 |
CH3CH2CHO | Propanal | 6.106 | 6.350 | -0.244 |
CS2 | Carbon disulfide | 8.511 | 8.749 | -0.237 |
C2H4O | Ethylene oxide | 4.200 | 4.431 | -0.230 |
CH3CH2OH | Ethanol | 4.884 | 5.112 | -0.229 |
H2Se | Hydrogen selenide | 4.554 | 4.770 | -0.216 |
C2H5CN | ethyl cyanide | 6.046 | 6.240 | -0.194 |
O2 | Oxygen diatomic | 1.383 | 1.562 | -0.179 |
CH3CH2SH | ethanethiol | 7.204 | 7.380 | -0.175 |
C2H4 | Ethylene | 4.015 | 4.188 | -0.173 |
C6H5CHO | benzaldehyde | 12.630 | 12.800 | -0.170 |
CH3CH2SH | ethanethiol | 7.212 | 7.380 | -0.168 |
CH2F2 | Methane, difluoro- | 2.601 | 2.761 | -0.159 |
H2CO | Formaldehyde | 2.614 | 2.770 | -0.155 |
CH3COCH3 | Acetone | 6.143 | 6.270 | -0.127 |
GeF4 | Germanium tetrafluoride | 3.923 | 4.050 | -0.127 |
CH2CHCHO | Acrolein | 6.253 | 6.379 | -0.126 |
HCN | Hydrogen cyanide | 2.474 | 2.593 | -0.119 |
C2H2 | Acetylene | 3.373 | 3.487 | -0.114 |
NO | Nitric oxide | 1.595 | 1.698 | -0.104 |
C2H5Br | Ethyl bromide | 7.178 | 7.280 | -0.102 |
CH3OH | Methyl alcohol | 3.113 | 3.210 | -0.096 |
CH3SOCH3 | Dimethyl sulfoxide | 7.877 | 7.969 | -0.092 |
HBr | hydrogen bromide | 3.528 | 3.616 | -0.087 |
NF3 | Nitrogen trifluoride | 2.724 | 2.810 | -0.085 |
CH3Cl | Methyl chloride | 4.345 | 4.416 | -0.071 |
C3H7OH | 1-Propanol | 6.600 | 6.670 | -0.070 |
CHF3 | Methane, trifluoro- | 2.736 | 2.801 | -0.065 |
C2H6 | Ethane | 4.167 | 4.226 | -0.059 |
Cl2 | Chlorine diatomic | 4.555 | 4.610 | -0.055 |
CH2CO | Ketene | 4.345 | 4.400 | -0.055 |
C4H8O2 | Ethyl acetate | 8.566 | 8.620 | -0.054 |
H2O | Water | 1.449 | 1.501 | -0.052 |
CF3Br | Bromotrifluoromethane | 5.598 | 5.650 | -0.052 |
CH3F | Methyl fluoride | 2.488 | 2.540 | -0.052 |
CF3Cl | Methane, chlorotrifluoro- | 4.627 | 4.650 | -0.023 |
H2 | Hydrogen diatomic | 0.766 | 0.787 | -0.021 |
N2O | Nitrous oxide | 2.980 | 2.998 | -0.018 |
CH4 | Methane | 2.436 | 2.448 | -0.012 |
CH3CN | Acetonitrile | 4.281 | 4.280 | 0.001 |
C3H8 | Propane | 5.932 | 5.921 | 0.011 |
NH3 | Ammonia | 2.115 | 2.103 | 0.012 |
CO | Carbon monoxide | 1.966 | 1.953 | 0.013 |
N2 | Nitrogen diatomic | 1.728 | 1.710 | 0.018 |
H2S | Hydrogen sulfide | 3.649 | 3.631 | 0.018 |
SF6 | Sulfur Hexafluoride | 4.509 | 4.490 | 0.019 |
HCOOH | Formic acid | 3.343 | 3.319 | 0.024 |
CH3NH2 | methyl amine | 3.785 | 3.754 | 0.032 |
HF | Hydrogen fluoride | 0.844 | 0.800 | 0.044 |
F2 | Fluorine diatomic | 1.206 | 1.160 | 0.045 |
HCl | Hydrogen chloride | 2.582 | 2.515 | 0.067 |
As4 | Arsenic tetramer | 17.364 | 17.293 | 0.071 |
SO2 | Sulfur dioxide | 3.969 | 3.882 | 0.086 |
HCOOH | Formic acid | 3.407 | 3.319 | 0.087 |
CF2Cl2 | difluorodichloromethane | 6.498 | 6.370 | 0.127 |
OCS | Carbonyl sulfide | 5.229 | 5.090 | 0.139 |
GeH4 | Germane | 4.911 | 4.770 | 0.141 |
Br2 | Bromine diatomic | 6.578 | 6.431 | 0.147 |
CH3CHO | Acetaldehyde | 4.431 | 4.278 | 0.153 |
CO2 | Carbon dioxide | 2.665 | 2.507 | 0.157 |
SO3 | Sulfur trioxide | 4.463 | 4.297 | 0.165 |
CHCl3 | Chloroform | 8.319 | 8.129 | 0.190 |
C6H6 | Benzene | 10.152 | 9.959 | 0.192 |
CH2CCH2 | allene | 5.904 | 5.690 | 0.214 |
PF5 | Phosphorus pentafluoride | 3.871 | 3.650 | 0.221 |
CH3SH | Methanethiol | 5.415 | 5.186 | 0.229 |
PH3 | Phosphine | 4.473 | 4.237 | 0.236 |
CCl4 | Carbon tetrachloride | 10.251 | 10.002 | 0.248 |