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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 | 7.384 | ||
SiH3Cl | chlorosilane | 4.620 | 9.113 | -4.493 |
N2 | Nitrogen diatomic | -1.767 | 1.710 | -3.477 |
BCl3 | Borane, trichloro- | 6.111 | 8.700 | -2.589 |
CS2 | Carbon disulfide | 6.228 | 8.749 | -2.521 |
As4 | Arsenic tetramer | 14.968 | 17.293 | -2.325 |
CCl4 | Carbon tetrachloride | 7.689 | 10.002 | -2.314 |
CH2Cl2 | Methylene chloride | 4.485 | 6.659 | -2.175 |
CH2Br2 | dibromomethane | 6.540 | 8.680 | -2.140 |
CHCl3 | Chloroform | 6.067 | 8.129 | -2.063 |
C6H5CHO | benzaldehyde | 10.835 | 12.800 | -1.965 |
Si2H6 | disilane | 7.575 | 9.410 | -1.834 |
CH3SCH3 | Dimethyl sulfide | 5.790 | 7.550 | -1.760 |
P | Phosphorus atom | 1.875 | 3.630 | -1.755 |
C2H4S | Thiirane | 5.170 | 6.910 | -1.740 |
C4H5N | Pyrrole | 6.238 | 7.940 | -1.702 |
Br2 | Bromine diatomic | 4.731 | 6.431 | -1.700 |
H2Se | Hydrogen selenide | 3.071 | 4.770 | -1.699 |
CH3CH2SH | ethanethiol | 5.707 | 7.380 | -1.672 |
C6H6 | Benzene | 8.323 | 9.959 | -1.637 |
C2H6O2S | Dimethyl sulfone | 6.769 | 8.401 | -1.632 |
CH3CH2SH | ethanethiol | 5.751 | 7.380 | -1.629 |
BrCN | Cyanogen bromide | 4.221 | 5.824 | -1.602 |
CF2Cl2 | difluorodichloromethane | 4.779 | 6.370 | -1.592 |
CH3Br | methyl bromide | 4.021 | 5.610 | -1.589 |
C4H4O | Furan | 5.673 | 7.230 | -1.557 |
AsH3 | Arsine | 3.961 | 5.468 | -1.507 |
C5H10O | 3-Pentanone | 8.445 | 9.930 | -1.485 |
C2H5Br | Ethyl bromide | 5.803 | 7.280 | -1.477 |
NH2CH2CH2CH3 | 1-Propanamine | 6.231 | 7.700 | -1.468 |
CH3CCH | propyne | 4.129 | 5.550 | -1.421 |
H2S | Hydrogen sulfide | 2.212 | 3.631 | -1.418 |
CH3SOCH3 | Dimethyl sulfoxide | 6.552 | 7.969 | -1.417 |
C4H10O | Methyl propyl ether | 7.458 | 8.860 | -1.402 |
HBr | hydrogen bromide | 2.215 | 3.616 | -1.401 |
OCS | Carbonyl sulfide | 3.708 | 5.090 | -1.382 |
CH3Cl | Methyl chloride | 3.054 | 4.416 | -1.362 |
N2O4 | Dinitrogen tetroxide | 5.136 | 6.495 | -1.359 |
CH2CHCHO | Acrolein | 5.023 | 6.379 | -1.356 |
SiH4 | Silane | 3.463 | 4.777 | -1.315 |
CH2CHCH2CH3 | 1-Butene | 6.523 | 7.830 | -1.307 |
CF3Br | Bromotrifluoromethane | 4.349 | 5.650 | -1.301 |
CH2CO | Ketene | 3.114 | 4.400 | -1.286 |
CF3Cl | Methane, chlorotrifluoro- | 3.376 | 4.650 | -1.274 |
C2H2 | Acetylene | 2.215 | 3.487 | -1.272 |
HCl | Hydrogen chloride | 1.279 | 2.515 | -1.236 |
CH2CHCHO | Acrolein | 5.156 | 6.379 | -1.223 |
CH3CH2CH2CH3 | Butane | 6.797 | 8.020 | -1.223 |
CH3SH | Methanethiol | 3.998 | 5.186 | -1.189 |
CH2CHCH3 | Propene | 4.824 | 5.990 | -1.166 |
C2H4 | Ethylene | 3.042 | 4.188 | -1.146 |
C4H8O2 | Ethyl acetate | 7.482 | 8.620 | -1.138 |
O3 | Ozone | 1.960 | 3.079 | -1.120 |
C3H6 | Cyclopropane | 4.530 | 5.640 | -1.110 |
CH3CH2CHO | Propanal | 5.246 | 6.350 | -1.104 |
PH3 | Phosphine | 3.138 | 4.237 | -1.098 |
N2H4 | Hydrazine | 2.366 | 3.460 | -1.094 |
C2H5CN | ethyl cyanide | 5.182 | 6.240 | -1.058 |
HCOOC2H5 | Ethyl formate | 5.838 | 6.880 | -1.042 |
CH2CCH2 | allene | 4.649 | 5.690 | -1.041 |
CH3COCH3 | Acetone | 5.237 | 6.270 | -1.033 |
CH3CH2OH | Ethanol | 4.082 | 5.112 | -1.031 |
CH3OCH3 | Dimethyl ether | 4.131 | 5.160 | -1.029 |
C3H7OH | 1-Propanol | 5.678 | 6.670 | -0.992 |
CH3NO2 | Methane, nitro- | 3.824 | 4.800 | -0.976 |
C3H6O3 | 1,3,5-Trioxane | 6.083 | 7.020 | -0.936 |
SO2 | Sulfur dioxide | 2.946 | 3.882 | -0.936 |
CF3CHF2 | pentafluoroethane | 3.691 | 4.623 | -0.932 |
C2H4O | Ethylene oxide | 3.510 | 4.431 | -0.920 |
NO2 | Nitrogen dioxide | 2.005 | 2.910 | -0.905 |
N2O | Nitrous oxide | 2.167 | 2.998 | -0.831 |
B2H6 | Diborane | 4.305 | 5.115 | -0.811 |
NH3 | Ammonia | 1.300 | 2.103 | -0.803 |
CH3NH2 | methyl amine | 2.955 | 3.754 | -0.799 |
HCOOH | Formic acid | 2.521 | 3.319 | -0.798 |
HCN | Hydrogen cyanide | 1.795 | 2.593 | -0.798 |
SO3 | Sulfur trioxide | 3.501 | 4.297 | -0.796 |
CH3OH | Methyl alcohol | 2.436 | 3.210 | -0.774 |
C3H8 | Propane | 5.160 | 5.921 | -0.762 |
CH3CN | Acetonitrile | 3.533 | 4.280 | -0.747 |
H2CO | Formaldehyde | 2.027 | 2.770 | -0.743 |
HCOOH | Formic acid | 2.581 | 3.319 | -0.738 |
CHF3 | Methane, trifluoro- | 2.075 | 2.801 | -0.726 |
CH2F2 | Methane, difluoro- | 2.040 | 2.761 | -0.721 |
SF6 | Sulfur Hexafluoride | 3.773 | 4.490 | -0.717 |
NF3 | Nitrogen trifluoride | 2.098 | 2.810 | -0.712 |
H2O | Water | 0.806 | 1.501 | -0.695 |
C2H6 | Ethane | 3.535 | 4.226 | -0.691 |
GeF4 | Germanium tetrafluoride | 3.407 | 4.050 | -0.643 |
C3F6 | hexafluoropropene | 5.213 | 5.838 | -0.625 |
CO2 | Carbon dioxide | 1.899 | 2.507 | -0.609 |
CH3CHO | Acetaldehyde | 3.679 | 4.278 | -0.599 |
CH3F | Methyl fluoride | 1.987 | 2.540 | -0.553 |
NO | Nitric oxide | 1.146 | 1.698 | -0.552 |
CH4 | Methane | 1.912 | 2.448 | -0.536 |
PF5 | Phosphorus pentafluoride | 3.130 | 3.650 | -0.520 |
O2 | Oxygen diatomic | 1.044 | 1.562 | -0.518 |
CO | Carbon monoxide | 1.444 | 1.953 | -0.509 |
GeH4 | Germane | 4.271 | 4.770 | -0.499 |
N2 | Nitrogen diatomic | 1.290 | 1.710 | -0.420 |
F2 | Fluorine diatomic | 0.782 | 1.160 | -0.378 |
HF | Hydrogen fluoride | 0.434 | 0.800 | -0.366 |
H2+ | Hydrogen cation | 0.302 | 0.469 | -0.168 |
CaO | Calcium monoxide | 12.146 | 2.841 | 9.305 |
K | Potassium atom | 71.775 | 43.400 | 28.375 |