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 |
---|---|---|---|---|
C4H8O2 | Butanoic acid | 7.217 | ||
SiH3Cl | chlorosilane | 4.653 | 9.113 | -4.461 |
CH2Br2 | dibromomethane | 5.129 | 8.680 | -3.551 |
Br2 | Bromine diatomic | 3.266 | 6.431 | -3.165 |
BCl3 | Borane, trichloro- | 5.774 | 8.700 | -2.926 |
CS2 | Carbon disulfide | 6.007 | 8.749 | -2.742 |
CH3Br | methyl bromide | 3.199 | 5.610 | -2.411 |
CCl4 | Carbon tetrachloride | 7.593 | 10.002 | -2.410 |
CH2Cl2 | Methylene chloride | 4.258 | 6.659 | -2.401 |
HBr | hydrogen bromide | 1.225 | 3.616 | -2.391 |
BrCN | Cyanogen bromide | 3.466 | 5.824 | -2.357 |
H2Se | Hydrogen selenide | 2.425 | 4.770 | -2.345 |
C2H5Br | Ethyl bromide | 5.021 | 7.280 | -2.259 |
CHCl3 | Chloroform | 5.878 | 8.129 | -2.251 |
C6H5CHO | benzaldehyde | 10.593 | 12.800 | -2.207 |
CF3Br | Bromotrifluoromethane | 3.517 | 5.650 | -2.134 |
C4H5N | Pyrrole | 6.006 | 7.940 | -1.934 |
C6H6 | Benzene | 8.068 | 9.959 | -1.891 |
P | Phosphorus atom | 1.780 | 3.630 | -1.850 |
CH3SCH3 | Dimethyl sulfide | 5.706 | 7.550 | -1.844 |
CF2Cl2 | difluorodichloromethane | 4.550 | 6.370 | -1.820 |
C2H4S | Thiirane | 5.121 | 6.910 | -1.789 |
AsH3 | Arsine | 3.680 | 5.468 | -1.788 |
C4H4O | Furan | 5.479 | 7.230 | -1.751 |
CH3CH2SH | ethanethiol | 5.629 | 7.380 | -1.751 |
Si2H6 | disilane | 7.665 | 9.410 | -1.745 |
CH3CH2SH | ethanethiol | 5.658 | 7.380 | -1.721 |
C5H10O | 3-Pentanone | 8.211 | 9.930 | -1.719 |
NH2CH2CH2CH3 | 1-Propanamine | 6.014 | 7.700 | -1.686 |
CH3CCH | propyne | 3.952 | 5.550 | -1.598 |
CH3Cl | Methyl chloride | 2.858 | 4.416 | -1.558 |
H2S | Hydrogen sulfide | 2.102 | 3.631 | -1.529 |
CF3Cl | Methane, chlorotrifluoro- | 3.122 | 4.650 | -1.528 |
OCS | Carbonyl sulfide | 3.584 | 5.090 | -1.506 |
HCl | Hydrogen chloride | 1.017 | 2.515 | -1.497 |
CH2CHCHO | Acrolein | 4.884 | 6.379 | -1.495 |
CH2CHCH2CH3 | 1-Butene | 6.339 | 7.830 | -1.491 |
As4 | Arsenic tetramer | 15.834 | 17.293 | -1.459 |
C2H2 | Acetylene | 2.082 | 3.487 | -1.404 |
CH3CH2CH2CH3 | Butane | 6.618 | 8.020 | -1.402 |
CH2CO | Ketene | 3.017 | 4.400 | -1.383 |
N2H4 | Hydrazine | 2.097 | 3.460 | -1.363 |
CH2CHCHO | Acrolein | 5.034 | 6.379 | -1.345 |
N2O4 | Dinitrogen tetroxide | 5.161 | 6.495 | -1.334 |
CH2CHCH3 | Propene | 4.673 | 5.990 | -1.316 |
SiH4 | Silane | 3.476 | 4.777 | -1.302 |
C4H8O2 | Ethyl acetate | 7.346 | 8.620 | -1.274 |
CH3SH | Methanethiol | 3.916 | 5.186 | -1.271 |
C2H4 | Ethylene | 2.926 | 4.188 | -1.262 |
CH3CH2CHO | Propanal | 5.091 | 6.350 | -1.259 |
C3H6 | Cyclopropane | 4.404 | 5.640 | -1.236 |
CF3CHF2 | pentafluoroethane | 3.399 | 4.623 | -1.224 |
O3 | Ozone | 1.878 | 3.079 | -1.201 |
C2H5CN | ethyl cyanide | 5.045 | 6.240 | -1.195 |
CH2CCH2 | allene | 4.504 | 5.690 | -1.186 |
CH3COCH3 | Acetone | 5.100 | 6.270 | -1.169 |
CH3CH2OH | Ethanol | 3.955 | 5.112 | -1.158 |
HCOOC2H5 | Ethyl formate | 5.725 | 6.880 | -1.155 |
C3H7OH | 1-Propanol | 5.518 | 6.670 | -1.152 |
CH3OCH3 | Dimethyl ether | 4.018 | 5.160 | -1.142 |
CH3SOCH3 | Dimethyl sulfoxide | 6.868 | 7.969 | -1.102 |
CH3NO2 | Methane, nitro- | 3.710 | 4.800 | -1.089 |
PH3 | Phosphine | 3.151 | 4.237 | -1.086 |
NH3 | Ammonia | 1.022 | 2.103 | -1.081 |
C3H6O3 | 1,3,5-Trioxane | 5.985 | 7.020 | -1.035 |
GeH4 | Germane | 3.748 | 4.770 | -1.022 |
NO2 | Nitrogen dioxide | 1.905 | 2.910 | -1.006 |
GeF4 | Germanium tetrafluoride | 3.055 | 4.050 | -0.995 |
C2H4O | Ethylene oxide | 3.440 | 4.431 | -0.991 |
CH3NH2 | methyl amine | 2.777 | 3.754 | -0.976 |
CHF3 | Methane, trifluoro- | 1.859 | 2.801 | -0.942 |
CH2F2 | Methane, difluoro- | 1.839 | 2.761 | -0.921 |
N2O | Nitrous oxide | 2.092 | 2.998 | -0.906 |
C3H8 | Propane | 5.018 | 5.921 | -0.903 |
C3F6 | hexafluoropropene | 4.947 | 5.838 | -0.891 |
HCOOH | Formic acid | 2.432 | 3.319 | -0.887 |
CH3OH | Methyl alcohol | 2.326 | 3.210 | -0.884 |
B2H6 | Diborane | 4.247 | 5.115 | -0.868 |
HCN | Hydrogen cyanide | 1.725 | 2.593 | -0.868 |
CH3CN | Acetonitrile | 3.426 | 4.280 | -0.854 |
H2CO | Formaldehyde | 1.923 | 2.770 | -0.847 |
HCOOH | Formic acid | 2.505 | 3.319 | -0.814 |
H2O | Water | 0.692 | 1.501 | -0.809 |
C2H6 | Ethane | 3.424 | 4.226 | -0.802 |
NF3 | Nitrogen trifluoride | 2.051 | 2.810 | -0.759 |
C2H6O2S | Dimethyl sulfone | 7.679 | 8.401 | -0.722 |
SO2 | Sulfur dioxide | 3.166 | 3.882 | -0.717 |
CH3CHO | Acetaldehyde | 3.566 | 4.278 | -0.712 |
CH3F | Methyl fluoride | 1.830 | 2.540 | -0.710 |
CO2 | Carbon dioxide | 1.839 | 2.507 | -0.669 |
NO | Nitric oxide | 1.058 | 1.698 | -0.641 |
O2 | Oxygen diatomic | 0.930 | 1.562 | -0.632 |
CH4 | Methane | 1.826 | 2.448 | -0.622 |
F2 | Fluorine diatomic | 0.584 | 1.160 | -0.576 |
CO | Carbon monoxide | 1.407 | 1.953 | -0.546 |
HF | Hydrogen fluoride | 0.294 | 0.800 | -0.507 |
N2 | Nitrogen diatomic | 1.224 | 1.710 | -0.486 |
PF5 | Phosphorus pentafluoride | 3.493 | 3.650 | -0.157 |
SO3 | Sulfur trioxide | 4.270 | 4.297 | -0.028 |
SF6 | Sulfur Hexafluoride | 4.686 | 4.490 | 0.196 |
N2 | Nitrogen diatomic | 5.433 | 1.710 | 3.723 |
CaO | Calcium monoxide | 13.539 | 2.841 | 10.698 |
K | Potassium atom | 68.038 | 43.400 | 24.638 |