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 | 5.296 | 9.113 | -3.817 |
CS2 | Carbon disulfide | 6.852 | 8.749 | -1.897 |
As4 | Arsenic tetramer | 15.429 | 17.293 | -1.864 |
BCl3 | Borane, trichloro- | 7.003 | 8.700 | -1.697 |
C6H5CHO | benzaldehyde | 11.284 | 12.800 | -1.516 |
CH2Cl2 | Methylene chloride | 5.189 | 6.659 | -1.470 |
C2H6O2S | Dimethyl sulfone | 7.005 | 8.401 | -1.396 |
CH3SCH3 | Dimethyl sulfide | 6.156 | 7.550 | -1.394 |
C4H5N | Pyrrole | 6.548 | 7.940 | -1.392 |
C2H4S | Thiirane | 5.520 | 6.910 | -1.390 |
CH3CH2SH | ethanethiol | 6.090 | 7.380 | -1.289 |
C6H6 | Benzene | 8.682 | 9.959 | -1.278 |
C4H4O | Furan | 5.962 | 7.230 | -1.268 |
CH3CH2SH | ethanethiol | 6.131 | 7.380 | -1.248 |
Si2H6 | disilane | 8.226 | 9.410 | -1.184 |
C5H10O | 3-Pentanone | 8.747 | 9.930 | -1.183 |
P | Phosphorus atom | 2.459 | 3.630 | -1.171 |
CCl4 | Carbon tetrachloride | 8.833 | 10.002 | -1.170 |
Cl2 | Chlorine diatomic | 3.445 | 4.610 | -1.165 |
CH3SOCH3 | Dimethyl sulfoxide | 6.811 | 7.969 | -1.158 |
CH3CCH | propyne | 4.395 | 5.550 | -1.155 |
C4H10O | Methyl propyl ether | 7.712 | 8.860 | -1.148 |
N2O4 | Dinitrogen tetroxide | 5.354 | 6.495 | -1.141 |
CHCl3 | Chloroform | 7.007 | 8.129 | -1.122 |
CH2Br2 | dibromomethane | 7.582 | 8.680 | -1.098 |
CH2CHCHO | Acrolein | 5.284 | 6.379 | -1.095 |
CH2CHCH2CH3 | 1-Butene | 6.751 | 7.830 | -1.079 |
CH3CH2CH2CH3 | Butane | 6.965 | 8.020 | -1.055 |
CH2CO | Ketene | 3.361 | 4.400 | -1.039 |
C2H2 | Acetylene | 2.458 | 3.487 | -1.028 |
H2S | Hydrogen sulfide | 2.628 | 3.631 | -1.003 |
BrCN | Cyanogen bromide | 4.842 | 5.824 | -0.982 |
C3H6 | Cyclopropane | 4.667 | 5.640 | -0.973 |
C2H4 | Ethylene | 3.218 | 4.188 | -0.970 |
CH2CHCH3 | Propene | 5.021 | 5.990 | -0.969 |
CH2CHCHO | Acrolein | 5.419 | 6.379 | -0.961 |
OCS | Carbonyl sulfide | 4.139 | 5.090 | -0.951 |
CH3Br | methyl bromide | 4.660 | 5.610 | -0.950 |
H2Se | Hydrogen selenide | 3.826 | 4.770 | -0.944 |
CH3Cl | Methyl chloride | 3.472 | 4.416 | -0.944 |
CH3CH2CHO | Propanal | 5.457 | 6.350 | -0.893 |
C2H5Br | Ethyl bromide | 6.405 | 7.280 | -0.876 |
SiH4 | Silane | 3.905 | 4.777 | -0.872 |
AsH3 | Arsine | 4.596 | 5.468 | -0.872 |
CH3CH2OH | Ethanol | 4.265 | 5.112 | -0.848 |
CH3OCH3 | Dimethyl ether | 4.316 | 5.160 | -0.844 |
C2H5CN | ethyl cyanide | 5.407 | 6.240 | -0.833 |
CH3COCH3 | Acetone | 5.451 | 6.270 | -0.819 |
CH3SH | Methanethiol | 4.372 | 5.186 | -0.814 |
C4H8O2 | Ethyl acetate | 7.810 | 8.620 | -0.810 |
CF2Cl2 | difluorodichloromethane | 5.583 | 6.370 | -0.787 |
CH2CCH2 | allene | 4.910 | 5.690 | -0.780 |
HCl | Hydrogen chloride | 1.736 | 2.515 | -0.779 |
C3H7OH | 1-Propanol | 5.896 | 6.670 | -0.774 |
C2H4O | Ethylene oxide | 3.664 | 4.431 | -0.767 |
HCOOC2H5 | Ethyl formate | 6.123 | 6.880 | -0.757 |
CH3NO2 | Methane, nitro- | 4.063 | 4.800 | -0.737 |
PH3 | Phosphine | 3.509 | 4.237 | -0.727 |
SO2 | Sulfur dioxide | 3.174 | 3.882 | -0.708 |
NO2 | Nitrogen dioxide | 2.213 | 2.910 | -0.698 |
B2H6 | Diborane | 4.437 | 5.115 | -0.678 |
CF3Cl | Methane, chlorotrifluoro- | 3.979 | 4.650 | -0.671 |
CH3NH2 | methyl amine | 3.096 | 3.754 | -0.658 |
NH3 | Ammonia | 1.447 | 2.103 | -0.655 |
C3H8 | Propane | 5.284 | 5.921 | -0.638 |
HBr | hydrogen bromide | 2.981 | 3.616 | -0.635 |
HCN | Hydrogen cyanide | 1.972 | 2.593 | -0.621 |
CH3OH | Methyl alcohol | 2.597 | 3.210 | -0.613 |
N2O | Nitrous oxide | 2.385 | 2.998 | -0.613 |
Br2 | Bromine diatomic | 5.824 | 6.431 | -0.607 |
SO3 | Sulfur trioxide | 3.695 | 4.297 | -0.603 |
H2CO | Formaldehyde | 2.172 | 2.770 | -0.598 |
C2H6 | Ethane | 3.630 | 4.226 | -0.596 |
C3H6O3 | 1,3,5-Trioxane | 6.427 | 7.020 | -0.593 |
HCOOH | Formic acid | 2.746 | 3.319 | -0.574 |
CF3Br | Bromotrifluoromethane | 5.092 | 5.650 | -0.558 |
CH3CN | Acetonitrile | 3.738 | 4.280 | -0.542 |
H2O | Water | 0.965 | 1.501 | -0.537 |
HCOOH | Formic acid | 2.806 | 3.319 | -0.513 |
CH2F2 | Methane, difluoro- | 2.280 | 2.761 | -0.480 |
CH4 | Methane | 1.997 | 2.448 | -0.451 |
NF3 | Nitrogen trifluoride | 2.368 | 2.810 | -0.442 |
CH3CHO | Acetaldehyde | 3.857 | 4.278 | -0.421 |
CHF3 | Methane, trifluoro- | 2.389 | 2.801 | -0.412 |
H2 | Hydrogen diatomic | 0.379 | 0.787 | -0.409 |
NO | Nitric oxide | 1.300 | 1.698 | -0.398 |
CH3F | Methyl fluoride | 2.150 | 2.540 | -0.390 |
CO2 | Carbon dioxide | 2.125 | 2.507 | -0.382 |
CO | Carbon monoxide | 1.576 | 1.953 | -0.377 |
O2 | Oxygen diatomic | 1.195 | 1.562 | -0.367 |
SF6 | Sulfur Hexafluoride | 4.146 | 4.490 | -0.344 |
BF3 | Borane, trifluoro- | 2.090 | 2.420 | -0.330 |
N2 | Nitrogen diatomic | 1.421 | 1.710 | -0.289 |
HF | Hydrogen fluoride | 0.580 | 0.800 | -0.220 |
F2 | Fluorine diatomic | 0.970 | 1.160 | -0.191 |
GeF4 | Germanium tetrafluoride | 3.860 | 4.050 | -0.190 |
PF5 | Phosphorus pentafluoride | 3.557 | 3.650 | -0.093 |
C3F6 | hexafluoropropene | 5.813 | 5.838 | -0.026 |
GeH4 | Germane | 4.828 | 4.770 | 0.058 |
N2 | Nitrogen diatomic | 1.853 | 1.710 | 0.143 |
K | Potassium atom | 47.347 | 43.400 | 3.947 |
CaO | Calcium monoxide | 11.230 | 2.841 | 8.389 |