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 | 6.018 | 9.113 | -3.096 |
CH2ClCH2CH3 | Propane, 1-chloro- | 7.714 | 10.000 | -2.286 |
CH2ClCH2CH3 | Propane, 1-chloro- | 7.808 | 10.000 | -2.192 |
BeH2 | beryllium dihydride | 2.837 | 4.340 | -1.503 |
CS2 | Carbon disulfide | 7.628 | 8.749 | -1.121 |
BCl3 | Borane, trichloro- | 7.831 | 8.700 | -0.869 |
CH2Cl2 | Methylene chloride | 5.870 | 6.659 | -0.789 |
N2O4 | Dinitrogen tetroxide | 5.741 | 6.495 | -0.754 |
Cl2CS | Thiophosgene | 8.846 | 9.573 | -0.727 |
O3 | Ozone | 2.359 | 3.079 | -0.720 |
C2H4S | Thiirane | 6.210 | 6.910 | -0.700 |
PBr3 | Phosphorus tribromide | 13.683 | 14.380 | -0.697 |
BrCN | Cyanogen bromide | 5.156 | 5.824 | -0.668 |
Cl2 | Chlorine diatomic | 3.955 | 4.610 | -0.655 |
H2Se | Hydrogen selenide | 4.138 | 4.770 | -0.632 |
CH2Br2 | dibromomethane | 8.112 | 8.680 | -0.569 |
CH3SCH3 | Dimethyl sulfide | 6.985 | 7.550 | -0.565 |
CH3Br | methyl bromide | 5.073 | 5.610 | -0.537 |
HBr | hydrogen bromide | 3.107 | 3.616 | -0.509 |
H2S | Hydrogen sulfide | 3.141 | 3.631 | -0.489 |
CH2CO | Ketene | 3.911 | 4.400 | -0.489 |
NO2 | Nitrogen dioxide | 2.442 | 2.910 | -0.469 |
C6H5CHO | benzaldehyde | 12.334 | 12.800 | -0.467 |
OCS | Carbonyl sulfide | 4.627 | 5.090 | -0.464 |
CH3CH2SH | ethanethiol | 6.924 | 7.380 | -0.455 |
CH2CHCHO | Acrolein | 5.935 | 6.379 | -0.444 |
C4H4O | Furan | 6.793 | 7.230 | -0.437 |
P | Phosphorus atom | 3.204 | 3.630 | -0.426 |
N2H4 | Hydrazine | 3.036 | 3.460 | -0.424 |
SO2 | Sulfur dioxide | 3.460 | 3.882 | -0.423 |
CH3CCH | propyne | 5.133 | 5.550 | -0.417 |
CH3Cl | Methyl chloride | 4.007 | 4.416 | -0.409 |
AsH3 | Arsine | 5.062 | 5.468 | -0.406 |
HCl | Hydrogen chloride | 2.120 | 2.515 | -0.395 |
CH3CH2SH | ethanethiol | 6.987 | 7.380 | -0.393 |
N2O | Nitrous oxide | 2.606 | 2.998 | -0.392 |
C2H4 | Ethylene | 3.809 | 4.188 | -0.379 |
C3H6 | Cyclopropane | 5.267 | 5.640 | -0.373 |
NF3 | Nitrogen trifluoride | 2.437 | 2.810 | -0.372 |
C2H4O | Ethylene oxide | 4.059 | 4.431 | -0.371 |
CF3Cl | Methane, chlorotrifluoro- | 4.287 | 4.650 | -0.363 |
C2H2 | Acetylene | 3.134 | 3.487 | -0.353 |
SO3 | Sulfur trioxide | 3.948 | 4.297 | -0.350 |
O2 | Oxygen diatomic | 1.230 | 1.562 | -0.332 |
Si2H6 | disilane | 9.079 | 9.410 | -0.331 |
C2N2 | Cyanogen | 4.684 | 5.015 | -0.331 |
CHCl3 | Chloroform | 7.801 | 8.129 | -0.329 |
CH3NO2 | Methane, nitro- | 4.476 | 4.800 | -0.324 |
CF3Br | Bromotrifluoromethane | 5.327 | 5.650 | -0.324 |
CH3CH2OH | Ethanol | 4.792 | 5.112 | -0.320 |
Br2 | Bromine diatomic | 6.111 | 6.431 | -0.320 |
CH2F2 | Methane, difluoro- | 2.443 | 2.761 | -0.318 |
H2O | Water | 1.189 | 1.501 | -0.312 |
CH3SOCH3 | Dimethyl sulfoxide | 7.661 | 7.969 | -0.308 |
H2CO | Formaldehyde | 2.465 | 2.770 | -0.305 |
C3H7NO | dimethylformamide | 7.510 | 7.809 | -0.299 |
CF2Cl2 | difluorodichloromethane | 6.074 | 6.370 | -0.297 |
NH3 | Ammonia | 1.810 | 2.103 | -0.293 |
CH3OCH3 | Dimethyl ether | 4.867 | 5.160 | -0.293 |
CH2CHCHO | Acrolein | 6.094 | 6.379 | -0.286 |
CCl4 | Carbon tetrachloride | 9.717 | 10.002 | -0.285 |
CH3CH2CH2CH3 | Butane | 7.738 | 8.020 | -0.282 |
CHONH2 | formamide | 3.799 | 4.080 | -0.281 |
CHONH2 | formamide | 3.799 | 4.080 | -0.280 |
CH3CH2CHO | Propanal | 6.076 | 6.350 | -0.274 |
O2 | Oxygen diatomic | 1.296 | 1.562 | -0.266 |
CHF3 | Methane, trifluoro- | 2.537 | 2.801 | -0.264 |
HCN | Hydrogen cyanide | 2.331 | 2.593 | -0.262 |
SF6 | Sulfur Hexafluoride | 4.230 | 4.490 | -0.260 |
GeF4 | Germanium tetrafluoride | 3.790 | 4.050 | -0.259 |
CH3OH | Methyl alcohol | 2.957 | 3.210 | -0.252 |
NO | Nitric oxide | 1.448 | 1.698 | -0.250 |
CH2CHCH3 | Propene | 5.743 | 5.990 | -0.247 |
C2H5CN | ethyl cyanide | 5.995 | 6.240 | -0.245 |
HCOOH | Formic acid | 3.087 | 3.319 | -0.233 |
C2H5Br | Ethyl bromide | 7.051 | 7.280 | -0.229 |
SiH4 | Silane | 4.550 | 4.777 | -0.227 |
B2H6 | Diborane | 4.900 | 5.115 | -0.215 |
C6H6 | Benzene | 9.744 | 9.959 | -0.215 |
CH3CH2CH2CH3 | Butane | 7.815 | 8.020 | -0.205 |
F2 | Fluorine diatomic | 0.962 | 1.160 | -0.199 |
BF3 | Borane, trifluoro- | 2.223 | 2.420 | -0.197 |
CH2CHCH2CH3 | 1-Butene | 7.636 | 7.830 | -0.194 |
CH3COCH3 | Acetone | 6.089 | 6.270 | -0.181 |
CO2 | Carbon dioxide | 2.331 | 2.507 | -0.176 |
HCOOH | Formic acid | 3.148 | 3.319 | -0.171 |
CH3F | Methyl fluoride | 2.376 | 2.540 | -0.164 |
CH3NH2 | methyl amine | 3.590 | 3.754 | -0.164 |
HF | Hydrogen fluoride | 0.643 | 0.800 | -0.158 |
Ne | Neon atom | 0.228 | 0.381 | -0.153 |
CH3SH | Methanethiol | 5.034 | 5.186 | -0.153 |
CO | Carbon monoxide | 1.819 | 1.953 | -0.134 |
N2 | Nitrogen diatomic | 1.580 | 1.710 | -0.130 |
HD | Deuterium hydride | 0.677 | 0.791 | -0.114 |
H2 | Hydrogen diatomic | 0.677 | 0.787 | -0.110 |
D2 | Deuterium diatomic | 0.677 | 0.783 | -0.106 |
C3H7OH | 1-Propanol | 6.571 | 6.670 | -0.098 |
CH3CN | Acetonitrile | 4.185 | 4.280 | -0.094 |
C4H8O2 | Ethyl acetate | 8.530 | 8.620 | -0.090 |
C2H6 | Ethane | 4.141 | 4.226 | -0.086 |
CH4 | Methane | 2.373 | 2.448 | -0.075 |
C2H6 | Ethane | 4.167 | 4.226 | -0.059 |
C3H6O3 | 1,3,5-Trioxane | 6.977 | 7.020 | -0.042 |
H2+ | Hydrogen cation | 0.431 | 0.469 | -0.039 |
PF5 | Phosphorus pentafluoride | 3.621 | 3.650 | -0.028 |
PH3 | Phosphine | 4.232 | 4.237 | -0.004 |
CH2CCH2 | allene | 5.688 | 5.690 | -0.002 |
As4 | Arsenic tetramer | 17.329 | 17.293 | 0.036 |
CH3CHO | Acetaldehyde | 4.338 | 4.278 | 0.060 |
C3H8 | Propane | 5.989 | 5.921 | 0.068 |
CO | Carbon monoxide | 2.167 | 1.953 | 0.214 |
GeH4 | Germane | 5.100 | 4.770 | 0.330 |
N2 | Nitrogen diatomic | 2.394 | 1.710 | 0.684 |
Be | Beryllium atom | 6.380 | 5.600 | 0.780 |
B3N3H6 | borazine | 9.015 | 8.000 | 1.014 |
C24H12 | Coronene | 44.250 | 42.499 | 1.751 |
CaO | Calcium monoxide | 7.288 | 2.841 | 4.448 |
MgO | magnesium oxide | 7.498 | 1.750 | 5.748 |