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 |
---|---|---|---|---|
NO2 | Nitrogen dioxide | -4.528 | 2.910 | -7.438 |
N2 | Nitrogen diatomic | -3.774 | 1.710 | -5.484 |
SiH3Cl | chlorosilane | 6.180 | 9.113 | -2.934 |
BCl3 | Borane, trichloro- | 8.198 | 8.700 | -0.502 |
Si2H6 | disilane | 8.990 | 9.410 | -0.420 |
BrCN | Cyanogen bromide | 5.447 | 5.824 | -0.377 |
AsH3 | Arsine | 5.169 | 5.468 | -0.299 |
CH2Cl2 | Methylene chloride | 6.366 | 6.659 | -0.293 |
C2H4S | Thiirane | 6.622 | 6.910 | -0.288 |
C3H6 | Cyclopropane | 5.370 | 5.640 | -0.270 |
CH3SCH3 | Dimethyl sulfide | 7.287 | 7.550 | -0.263 |
B2H6 | Diborane | 4.869 | 5.115 | -0.246 |
CH2CHCHO | Acrolein | 6.135 | 6.379 | -0.244 |
CH3CCH | propyne | 5.310 | 5.550 | -0.240 |
SiH4 | Silane | 4.539 | 4.777 | -0.238 |
CH2Br2 | dibromomethane | 8.446 | 8.680 | -0.234 |
CH3Br | methyl bromide | 5.385 | 5.610 | -0.225 |
CH3OCH3 | Dimethyl ether | 4.942 | 5.160 | -0.217 |
H2Se | Hydrogen selenide | 4.566 | 4.770 | -0.204 |
CS2 | Carbon disulfide | 8.546 | 8.749 | -0.203 |
CH3CH2CHO | Propanal | 6.148 | 6.350 | -0.202 |
C2H4O | Ethylene oxide | 4.233 | 4.431 | -0.197 |
CH3CH2OH | Ethanol | 4.915 | 5.112 | -0.197 |
O2 | Oxygen diatomic | 1.377 | 1.562 | -0.185 |
C2H5CN | ethyl cyanide | 6.092 | 6.240 | -0.148 |
CH2F2 | Methane, difluoro- | 2.615 | 2.761 | -0.146 |
C2H4 | Ethylene | 4.045 | 4.188 | -0.143 |
H2CO | Formaldehyde | 2.630 | 2.770 | -0.140 |
CH3CH2SH | ethanethiol | 7.246 | 7.380 | -0.134 |
NO | Nitric oxide | 1.572 | 1.698 | -0.127 |
CH3CH2SH | ethanethiol | 7.255 | 7.380 | -0.124 |
CH2CHCH3 | Propene | 5.872 | 5.990 | -0.117 |
HCN | Hydrogen cyanide | 2.493 | 2.593 | -0.100 |
C2H2 | Acetylene | 3.400 | 3.487 | -0.086 |
HBr | hydrogen bromide | 3.530 | 3.616 | -0.086 |
CH3COCH3 | Acetone | 6.187 | 6.270 | -0.082 |
GeF4 | Germanium tetrafluoride | 3.969 | 4.050 | -0.080 |
CH3OH | Methyl alcohol | 3.132 | 3.210 | -0.078 |
CH2CHCHO | Acrolein | 6.303 | 6.379 | -0.076 |
NF3 | Nitrogen trifluoride | 2.745 | 2.810 | -0.064 |
C2H5Br | Ethyl bromide | 7.224 | 7.280 | -0.057 |
CH3Cl | Methyl chloride | 4.365 | 4.416 | -0.051 |
C4H4O | Furan | 7.179 | 7.230 | -0.051 |
CHF3 | Methane, trifluoro- | 2.751 | 2.801 | -0.050 |
H2O | Water | 1.455 | 1.501 | -0.046 |
Cl2 | Chlorine diatomic | 4.564 | 4.610 | -0.046 |
C6H5CHO | benzaldehyde | 12.756 | 12.800 | -0.044 |
CH3F | Methyl fluoride | 2.502 | 2.540 | -0.038 |
C2H6 | Ethane | 4.194 | 4.226 | -0.032 |
CH3SOCH3 | Dimethyl sulfoxide | 7.938 | 7.969 | -0.031 |
C3H7OH | 1-Propanol | 6.645 | 6.670 | -0.025 |
CH2CO | Ketene | 4.378 | 4.400 | -0.022 |
H2 | Hydrogen diatomic | 0.766 | 0.787 | -0.021 |
CF3Br | Bromotrifluoromethane | 5.629 | 5.650 | -0.021 |
CH4 | Methane | 2.448 | 2.448 | -0.000 |
CF3Cl | Methane, chlorotrifluoro- | 4.650 | 4.650 | 0.000 |
C4H8O2 | Ethyl acetate | 8.633 | 8.620 | 0.013 |
CO | Carbon monoxide | 1.975 | 1.953 | 0.022 |
NH3 | Ammonia | 2.125 | 2.103 | 0.022 |
H2S | Hydrogen sulfide | 3.655 | 3.631 | 0.025 |
N2 | Nitrogen diatomic | 1.735 | 1.710 | 0.025 |
CH3CN | Acetonitrile | 4.312 | 4.280 | 0.032 |
HCOOH | Formic acid | 3.364 | 3.319 | 0.045 |
HF | Hydrogen fluoride | 0.846 | 0.800 | 0.046 |
F2 | Fluorine diatomic | 1.209 | 1.160 | 0.049 |
C3H8 | Propane | 5.972 | 5.921 | 0.051 |
CH3NH2 | methyl amine | 3.809 | 3.754 | 0.056 |
SF6 | Sulfur Hexafluoride | 4.557 | 4.490 | 0.067 |
HCl | Hydrogen chloride | 2.583 | 2.515 | 0.069 |
SO2 | Sulfur dioxide | 3.989 | 3.882 | 0.107 |
HCOOH | Formic acid | 3.429 | 3.319 | 0.109 |
CF2Cl2 | difluorodichloromethane | 6.528 | 6.370 | 0.157 |
Br2 | Bromine diatomic | 6.593 | 6.431 | 0.162 |
OCS | Carbonyl sulfide | 5.255 | 5.090 | 0.165 |
CO2 | Carbon dioxide | 2.684 | 2.507 | 0.177 |
CH3CHO | Acetaldehyde | 4.460 | 4.278 | 0.182 |
GeH4 | Germane | 4.963 | 4.770 | 0.193 |
SO3 | Sulfur trioxide | 4.496 | 4.297 | 0.198 |
CHCl3 | Chloroform | 8.356 | 8.129 | 0.227 |
PF5 | Phosphorus pentafluoride | 3.902 | 3.650 | 0.252 |
CH3SH | Methanethiol | 5.441 | 5.186 | 0.254 |
CH2CCH2 | allene | 5.947 | 5.690 | 0.257 |
PH3 | Phosphine | 4.496 | 4.237 | 0.260 |
As4 | Arsenic tetramer | 17.573 | 17.293 | 0.280 |
C6H6 | Benzene | 10.249 | 9.959 | 0.290 |
CCl4 | Carbon tetrachloride | 10.299 | 10.002 | 0.296 |