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 | 4.063 | ||
K | Potassium atom | 5.460 | 43.400 | -37.940 |
As4 | Arsenic tetramer | 7.669 | 17.293 | -9.624 |
C10H8 | naphthalene | 9.783 | 17.400 | -7.617 |
SiH3Cl | chlorosilane | 2.011 | 9.113 | -7.103 |
AsCl3 | Arsenous trichloride | 4.654 | 11.370 | -6.716 |
Si2H6 | disilane | 3.255 | 9.410 | -6.155 |
CH2Br2 | dibromomethane | 2.525 | 8.680 | -6.155 |
C6H5CHO | benzaldehyde | 6.722 | 12.800 | -6.078 |
CCl4 | Carbon tetrachloride | 3.966 | 10.002 | -6.036 |
CS2 | Carbon disulfide | 2.797 | 8.749 | -5.952 |
BCl3 | Borane, trichloro- | 2.825 | 8.700 | -5.875 |
C5H10O | 3-Pentanone | 4.431 | 9.930 | -5.499 |
ClF3 | Chlorine trifluoride | 2.083 | 7.483 | -5.400 |
CHCl3 | Chloroform | 2.991 | 8.129 | -5.139 |
C4H10O | Methyl propyl ether | 3.867 | 8.860 | -4.993 |
C6H6 | Benzene | 5.035 | 9.959 | -4.924 |
ClF3 | Chlorine trifluoride | 2.625 | 7.483 | -4.858 |
C2H5Br | Ethyl bromide | 2.423 | 7.280 | -4.857 |
CH3SCH3 | Dimethyl sulfide | 2.714 | 7.550 | -4.836 |
Br2 | Bromine diatomic | 1.612 | 6.431 | -4.819 |
CH3CH2SH | ethanethiol | 2.654 | 7.380 | -4.726 |
CH3CH2CH2CH3 | Butane | 3.321 | 8.020 | -4.699 |
CH2Cl2 | Methylene chloride | 2.103 | 6.659 | -4.557 |
NH2CH2CH2CH3 | 1-Propanamine | 3.199 | 7.700 | -4.500 |
C2H4S | Thiirane | 2.448 | 6.910 | -4.462 |
CH2CHCH2CH3 | 1-Butene | 3.388 | 7.830 | -4.442 |
C4H8O2 | Ethyl acetate | 4.188 | 8.620 | -4.432 |
C4H5N | Pyrrole | 3.642 | 7.940 | -4.297 |
CH2ClCH2OH | 2-Chloroethanol | 2.739 | 6.880 | -4.141 |
CH3Br | methyl bromide | 1.519 | 5.610 | -4.091 |
CH3SOCH3 | Dimethyl sulfoxide | 3.914 | 7.969 | -4.056 |
BrCN | Cyanogen bromide | 1.815 | 5.824 | -4.009 |
C4H4O | Furan | 3.303 | 7.230 | -3.927 |
AsH3 | Arsine | 1.560 | 5.468 | -3.908 |
CF2Cl2 | difluorodichloromethane | 2.626 | 6.370 | -3.744 |
C3H7OH | 1-Propanol | 2.932 | 6.670 | -3.738 |
H2Se | Hydrogen selenide | 1.097 | 4.770 | -3.673 |
CH3CH2CHO | Propanal | 2.679 | 6.350 | -3.670 |
HCOOC2H5 | Ethyl formate | 3.246 | 6.880 | -3.635 |
CH2CHCHO | Acrolein | 2.821 | 6.379 | -3.559 |
CH3COCH3 | Acetone | 2.717 | 6.270 | -3.552 |
CF3Br | Bromotrifluoromethane | 2.125 | 5.650 | -3.526 |
C2H5CN | ethyl cyanide | 2.726 | 6.240 | -3.514 |
CH2CHCH3 | Propene | 2.506 | 5.990 | -3.484 |
CH2CHCHO | Acrolein | 2.931 | 6.379 | -3.449 |
C3H8 | Propane | 2.477 | 5.921 | -3.444 |
CH3CCH | propyne | 2.130 | 5.550 | -3.420 |
CH3SH | Methanethiol | 1.780 | 5.186 | -3.406 |
GeH4 | Germane | 1.376 | 4.770 | -3.394 |
C3H6O3 | 1,3,5-Trioxane | 3.628 | 7.020 | -3.392 |
C2H6O2S | Dimethyl sulfone | 5.025 | 8.401 | -3.376 |
C3H6 | Cyclopropane | 2.283 | 5.640 | -3.357 |
OCS | Carbonyl sulfide | 1.751 | 5.090 | -3.339 |
SiH4 | Silane | 1.450 | 4.777 | -3.328 |
HBr | hydrogen bromide | 0.538 | 3.616 | -3.078 |
CH3Cl | Methyl chloride | 1.365 | 4.416 | -3.051 |
B2H6 | Diborane | 2.068 | 5.115 | -3.048 |
CH2CCH2 | allene | 2.647 | 5.690 | -3.043 |
CH3OCH3 | Dimethyl ether | 2.125 | 5.160 | -3.035 |
CH3CH2OH | Ethanol | 2.104 | 5.112 | -3.008 |
PH3 | Phosphine | 1.361 | 4.237 | -2.875 |
N2O4 | Dinitrogen tetroxide | 3.641 | 6.495 | -2.854 |
H2S | Hydrogen sulfide | 0.865 | 3.631 | -2.765 |
P | Phosphorus atom | 0.880 | 3.630 | -2.750 |
CF3Cl | Methane, chlorotrifluoro- | 1.918 | 4.650 | -2.732 |
C2N2 | Cyanogen | 2.286 | 5.015 | -2.729 |
CH2CO | Ketene | 1.747 | 4.400 | -2.653 |
C2H4 | Ethylene | 1.567 | 4.188 | -2.621 |
C2H4O | Ethylene oxide | 1.848 | 4.431 | -2.582 |
C2H6 | Ethane | 1.653 | 4.226 | -2.573 |
CH3NO2 | Methane, nitro- | 2.274 | 4.800 | -2.526 |
CH3CHO | Acetaldehyde | 1.852 | 4.278 | -2.427 |
CH3CN | Acetonitrile | 1.855 | 4.280 | -2.424 |
C2H2 | Acetylene | 1.106 | 3.487 | -2.381 |
C3F6 | hexafluoropropene | 3.525 | 5.838 | -2.313 |
SO2 | Sulfur dioxide | 1.588 | 3.882 | -2.294 |
CF3CHF2 | pentafluoroethane | 2.371 | 4.623 | -2.252 |
CH3NH2 | methyl amine | 1.513 | 3.754 | -2.241 |
GeF4 | Germanium tetrafluoride | 1.860 | 4.050 | -2.190 |
HCl | Hydrogen chloride | 0.431 | 2.515 | -2.084 |
N2H4 | Hydrazine | 1.442 | 3.460 | -2.018 |
O3 | Ozone | 1.069 | 3.079 | -2.011 |
CH3OH | Methyl alcohol | 1.262 | 3.210 | -1.948 |
HCOOH | Formic acid | 1.428 | 3.319 | -1.891 |
HCOOH | Formic acid | 1.469 | 3.319 | -1.850 |
SO3 | Sulfur trioxide | 2.475 | 4.297 | -1.823 |
H2CO | Formaldehyde | 0.969 | 2.770 | -1.801 |
NO2 | Nitrogen dioxide | 1.160 | 2.910 | -1.751 |
N2O | Nitrous oxide | 1.258 | 2.998 | -1.740 |
HCN | Hydrogen cyanide | 0.911 | 2.593 | -1.682 |
CH2F2 | Methane, difluoro- | 1.091 | 2.761 | -1.669 |
NF3 | Nitrogen trifluoride | 1.163 | 2.810 | -1.647 |
CHF3 | Methane, trifluoro- | 1.173 | 2.801 | -1.628 |
CH4 | Methane | 0.837 | 2.448 | -1.611 |
CH3F | Methyl fluoride | 0.973 | 2.540 | -1.567 |
CO2 | Carbon dioxide | 1.046 | 2.507 | -1.461 |
PF5 | Phosphorus pentafluoride | 2.190 | 3.650 | -1.460 |
SF6 | Sulfur Hexafluoride | 3.058 | 4.490 | -1.432 |
NH3 | Ammonia | 0.687 | 2.103 | -1.416 |
CO | Carbon monoxide | 0.692 | 1.953 | -1.261 |
NO | Nitric oxide | 0.552 | 1.698 | -1.146 |
O2 | Oxygen diatomic | 0.470 | 1.562 | -1.092 |
N2 | Nitrogen diatomic | 0.633 | 1.710 | -1.077 |
H2O | Water | 0.437 | 1.501 | -1.064 |
F2 | Fluorine diatomic | 0.268 | 1.160 | -0.892 |
N2 | Nitrogen diatomic | 0.881 | 1.710 | -0.829 |
HF | Hydrogen fluoride | 0.183 | 0.800 | -0.618 |
CaO | Calcium monoxide | 7.867 | 2.841 | 5.026 |