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 | 6.157 | 9.113 | -2.956 |
CS2 | Carbon disulfide | 7.957 | 8.749 | -0.792 |
C2H6O2S | Dimethyl sulfone | 7.773 | 8.401 | -0.627 |
N2O4 | Dinitrogen tetroxide | 5.964 | 6.495 | -0.531 |
BCl3 | Borane, trichloro- | 8.173 | 8.700 | -0.527 |
C2H4S | Thiirane | 6.396 | 6.910 | -0.514 |
BrCN | Cyanogen bromide | 5.398 | 5.824 | -0.426 |
CH2Cl2 | Methylene chloride | 6.249 | 6.659 | -0.411 |
CH3SCH3 | Dimethyl sulfide | 7.140 | 7.550 | -0.410 |
NH2CH2CH2CH3 | 1-Propanamine | 7.333 | 7.700 | -0.367 |
C3H6 | Cyclopropane | 5.283 | 5.640 | -0.357 |
CH3Br | methyl bromide | 5.257 | 5.610 | -0.353 |
C4H10O | Methyl propyl ether | 8.526 | 8.860 | -0.334 |
C2H4O | Ethylene oxide | 4.116 | 4.431 | -0.314 |
Si2H6 | disilane | 9.102 | 9.410 | -0.307 |
C5H10O | 3-Pentanone | 9.635 | 9.930 | -0.295 |
CH3OCH3 | Dimethyl ether | 4.874 | 5.160 | -0.286 |
CH3CH2OH | Ethanol | 4.830 | 5.112 | -0.283 |
CH3CH2SH | ethanethiol | 7.103 | 7.380 | -0.276 |
CH2Br2 | dibromomethane | 8.409 | 8.680 | -0.271 |
HBr | hydrogen bromide | 3.350 | 3.616 | -0.265 |
CH3CH2CH2CH3 | Butane | 7.760 | 8.020 | -0.260 |
NO2 | Nitrogen dioxide | 2.652 | 2.910 | -0.258 |
CH2CHCHO | Acrolein | 6.122 | 6.379 | -0.257 |
Cl2 | Chlorine diatomic | 4.361 | 4.610 | -0.249 |
H2S | Hydrogen sulfide | 3.383 | 3.631 | -0.248 |
H2CO | Formaldehyde | 2.522 | 2.770 | -0.248 |
SO2 | Sulfur dioxide | 3.635 | 3.882 | -0.248 |
H2O | Water | 1.255 | 1.501 | -0.247 |
N2H4 | Hydrazine | 3.214 | 3.460 | -0.246 |
CH2CO | Ketene | 4.155 | 4.400 | -0.244 |
AsH3 | Arsine | 5.232 | 5.468 | -0.236 |
CH3CH2SH | ethanethiol | 7.147 | 7.380 | -0.233 |
CH3CH2CHO | Propanal | 6.124 | 6.350 | -0.226 |
H2Se | Hydrogen selenide | 4.545 | 4.770 | -0.225 |
SO3 | Sulfur trioxide | 4.072 | 4.297 | -0.225 |
CH2F2 | Methane, difluoro- | 2.537 | 2.761 | -0.224 |
CH3CCH | propyne | 5.327 | 5.550 | -0.223 |
N2O | Nitrous oxide | 2.781 | 2.998 | -0.217 |
OCS | Carbonyl sulfide | 4.884 | 5.090 | -0.206 |
SiH4 | Silane | 4.575 | 4.777 | -0.202 |
C2H4 | Ethylene | 3.989 | 4.188 | -0.199 |
CH3SOCH3 | Dimethyl sulfoxide | 7.775 | 7.969 | -0.194 |
CH3Cl | Methyl chloride | 4.226 | 4.416 | -0.190 |
CH3OH | Methyl alcohol | 3.020 | 3.210 | -0.190 |
H2 | Hydrogen diatomic | 0.606 | 0.787 | -0.181 |
NH3 | Ammonia | 1.923 | 2.103 | -0.179 |
C4H4O | Furan | 7.069 | 7.230 | -0.161 |
NF3 | Nitrogen trifluoride | 2.650 | 2.810 | -0.159 |
C6H5CHO | benzaldehyde | 12.647 | 12.800 | -0.153 |
CH3NO2 | Methane, nitro- | 4.649 | 4.800 | -0.151 |
B2H6 | Diborane | 4.973 | 5.115 | -0.142 |
C2H5CN | ethyl cyanide | 6.104 | 6.240 | -0.136 |
C2H2 | Acetylene | 3.351 | 3.487 | -0.136 |
HCN | Hydrogen cyanide | 2.464 | 2.593 | -0.129 |
HCl | Hydrogen chloride | 2.391 | 2.515 | -0.124 |
CHF3 | Methane, trifluoro- | 2.678 | 2.801 | -0.123 |
CH3F | Methyl fluoride | 2.425 | 2.540 | -0.115 |
BF3 | Borane, trifluoro- | 2.319 | 2.420 | -0.101 |
HF | Hydrogen fluoride | 0.699 | 0.800 | -0.101 |
CH3COCH3 | Acetone | 6.170 | 6.270 | -0.099 |
CH2CHCH3 | Propene | 5.891 | 5.990 | -0.098 |
O2 | Oxygen diatomic | 1.464 | 1.562 | -0.098 |
GeF4 | Germanium tetrafluoride | 3.953 | 4.050 | -0.097 |
HCOOH | Formic acid | 3.226 | 3.319 | -0.094 |
SF6 | Sulfur Hexafluoride | 4.399 | 4.490 | -0.091 |
HCOOC2H5 | Ethyl formate | 6.794 | 6.880 | -0.087 |
C2H5Br | Ethyl bromide | 7.196 | 7.280 | -0.084 |
C2H6 | Ethane | 4.145 | 4.226 | -0.081 |
CH2CHCHO | Acrolein | 6.300 | 6.379 | -0.079 |
C3H7OH | 1-Propanol | 6.592 | 6.670 | -0.078 |
CH2CHCH2CH3 | 1-Butene | 7.756 | 7.830 | -0.074 |
CH3NH2 | methyl amine | 3.681 | 3.754 | -0.073 |
CF3Cl | Methane, chlorotrifluoro- | 4.579 | 4.650 | -0.071 |
NO | Nitric oxide | 1.631 | 1.698 | -0.067 |
CF3Br | Bromotrifluoromethane | 5.595 | 5.650 | -0.055 |
P | Phosphorus atom | 3.580 | 3.630 | -0.050 |
F2 | Fluorine diatomic | 1.113 | 1.160 | -0.047 |
CO2 | Carbon dioxide | 2.461 | 2.507 | -0.046 |
C4H5N | Pyrrole | 7.899 | 7.940 | -0.041 |
CH4 | Methane | 2.407 | 2.448 | -0.041 |
CO | Carbon monoxide | 1.916 | 1.953 | -0.037 |
C4H8O2 | Ethyl acetate | 8.590 | 8.620 | -0.030 |
HCOOH | Formic acid | 3.292 | 3.319 | -0.027 |
Br2 | Bromine diatomic | 6.406 | 6.431 | -0.025 |
N2 | Nitrogen diatomic | 1.718 | 1.710 | 0.007 |
C3H8 | Propane | 5.946 | 5.921 | 0.024 |
CH3CN | Acetonitrile | 4.310 | 4.280 | 0.031 |
As4 | Arsenic tetramer | 17.331 | 17.293 | 0.038 |
CH3SH | Methanethiol | 5.235 | 5.186 | 0.049 |
C3H6O3 | 1,3,5-Trioxane | 7.089 | 7.020 | 0.070 |
PH3 | Phosphine | 4.321 | 4.237 | 0.085 |
C6H6 | Benzene | 10.061 | 9.959 | 0.102 |
CF2Cl2 | difluorodichloromethane | 6.473 | 6.370 | 0.102 |
PF5 | Phosphorus pentafluoride | 3.777 | 3.650 | 0.127 |
CH3CHO | Acetaldehyde | 4.416 | 4.278 | 0.138 |
CHCl3 | Chloroform | 8.296 | 8.129 | 0.166 |
CH2CCH2 | allene | 5.935 | 5.690 | 0.245 |
CCl4 | Carbon tetrachloride | 10.286 | 10.002 | 0.284 |
GeH4 | Germane | 5.147 | 4.770 | 0.377 |
C3F6 | hexafluoropropene | 6.353 | 5.838 | 0.515 |
N2 | Nitrogen diatomic | 2.532 | 1.710 | 0.822 |
CaO | Calcium monoxide | 6.251 | 2.841 | 3.411 |