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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 |
---|---|---|---|---|
SiH3Cl | chlorosilane | 5.580 | 9.113 | -3.533 |
CH2ClCH2CH3 | Propane, 1-chloro- | 7.213 | 10.000 | -2.786 |
CH2ClCH2CH3 | Propane, 1-chloro- | 7.297 | 10.000 | -2.703 |
C24H12 | Coronene | 40.355 | 42.499 | -2.144 |
BeH2 | beryllium dihydride | 2.635 | 4.340 | -1.706 |
PBr3 | Phosphorus tribromide | 12.680 | 14.380 | -1.700 |
N2O4 | Dinitrogen tetroxide | 4.874 | 6.495 | -1.621 |
BCl3 | Borane, trichloro- | 7.205 | 8.700 | -1.495 |
C6H5CHO | benzaldehyde | 11.526 | 12.800 | -1.274 |
Cl2CS | Thiophosgene | 8.338 | 9.573 | -1.235 |
CS2 | Carbon disulfide | 7.577 | 8.749 | -1.172 |
CH2Cl2 | Methylene chloride | 5.536 | 6.659 | -1.124 |
C2H3Br | vinyl bromide | 6.510 | 7.590 | -1.080 |
C3H7NO | dimethylformamide | 6.743 | 7.809 | -1.066 |
CH3SOCH3 | Dimethyl sulfoxide | 6.905 | 7.969 | -1.064 |
CH3CH2Cl | Ethyl chloride | 5.569 | 6.590 | -1.021 |
CH2Br2 | dibromomethane | 7.666 | 8.680 | -1.014 |
GeF4 | Germanium tetrafluoride | 3.036 | 4.050 | -1.014 |
Si2H6 | disilane | 8.414 | 9.410 | -0.996 |
SF6 | Sulfur Hexafluoride | 3.510 | 4.490 | -0.980 |
BrCN | Cyanogen bromide | 4.848 | 5.824 | -0.976 |
CH3SCH3 | Dimethyl sulfide | 6.589 | 7.550 | -0.961 |
CCl4 | Carbon tetrachloride | 9.042 | 10.002 | -0.960 |
C2H4S | Thiirane | 5.955 | 6.910 | -0.954 |
C2H3Cl | Ethene, chloro- | 5.467 | 6.410 | -0.944 |
C4H8O2 | Ethyl acetate | 7.701 | 8.620 | -0.919 |
SO3 | Sulfur trioxide | 3.388 | 4.297 | -0.909 |
CH3CH2NH2 | Ethylamine | 5.015 | 5.870 | -0.855 |
CH3CH2SH | ethanethiol | 6.530 | 7.380 | -0.850 |
CHCl3 | Chloroform | 7.287 | 8.129 | -0.843 |
CH3CH2SH | ethanethiol | 6.556 | 7.380 | -0.824 |
CF3Br | Bromotrifluoromethane | 4.832 | 5.650 | -0.818 |
CH2CHCHO | Acrolein | 5.565 | 6.379 | -0.814 |
CF2Cl2 | difluorodichloromethane | 5.563 | 6.370 | -0.807 |
CH3CH2CH2CH3 | Butane | 7.213 | 8.020 | -0.807 |
C3H6O3 | 1,3,5-Trioxane | 6.217 | 7.020 | -0.803 |
CF3Cl | Methane, chlorotrifluoro- | 3.853 | 4.650 | -0.797 |
C4H4O | Furan | 6.444 | 7.230 | -0.786 |
CH3CH2CHO | Propanal | 5.566 | 6.350 | -0.784 |
H2Se | Hydrogen selenide | 3.989 | 4.770 | -0.781 |
SO2 | Sulfur dioxide | 3.120 | 3.882 | -0.762 |
Cl2 | Chlorine diatomic | 3.852 | 4.610 | -0.758 |
CH3CH2CH2CH3 | Butane | 7.273 | 8.020 | -0.747 |
CH3OCH3 | Dimethyl ether | 4.420 | 5.160 | -0.740 |
CH3Br | methyl bromide | 4.871 | 5.610 | -0.739 |
CHONH2 | formamide | 3.349 | 4.080 | -0.730 |
CHONH2 | formamide | 3.349 | 4.080 | -0.730 |
CH3CH2OH | Ethanol | 4.388 | 5.112 | -0.724 |
CH3COCH3 | Acetone | 5.560 | 6.270 | -0.709 |
NF3 | Nitrogen trifluoride | 2.104 | 2.810 | -0.706 |
N2H4 | Hydrazine | 2.765 | 3.460 | -0.695 |
CH3CCH | propyne | 4.857 | 5.550 | -0.693 |
CH2CO | Ketene | 3.718 | 4.400 | -0.681 |
C2N2 | Cyanogen | 4.334 | 5.015 | -0.681 |
C2H4O | Ethylene oxide | 3.753 | 4.431 | -0.678 |
CH2FCl | fluorochloromethane | 3.834 | 4.509 | -0.675 |
CH3NO2 | Methane, nitro- | 4.130 | 4.800 | -0.670 |
C3H6 | Cyclopropane | 4.973 | 5.640 | -0.667 |
O3 | Ozone | 2.431 | 3.079 | -0.648 |
C2H5CN | ethyl cyanide | 5.592 | 6.240 | -0.648 |
OCS | Carbonyl sulfide | 4.446 | 5.090 | -0.644 |
CH2CHCHO | Acrolein | 5.739 | 6.379 | -0.641 |
P4 | Phosphorus tetramer | 12.955 | 13.589 | -0.633 |
C3H7OH | 1-Propanol | 6.038 | 6.670 | -0.632 |
C2H5Br | Ethyl bromide | 6.650 | 7.280 | -0.630 |
PF5 | Phosphorus pentafluoride | 3.025 | 3.650 | -0.625 |
HBr | hydrogen bromide | 2.995 | 3.616 | -0.621 |
H2S | Hydrogen sulfide | 3.023 | 3.631 | -0.608 |
NO2 | Nitrogen dioxide | 2.304 | 2.910 | -0.606 |
HCOOH | Formic acid | 2.715 | 3.319 | -0.604 |
AsH3 | Arsine | 4.873 | 5.468 | -0.595 |
CHF3 | Methane, trifluoro- | 2.209 | 2.801 | -0.592 |
CH3Cl | Methyl chloride | 3.826 | 4.416 | -0.589 |
CH2CHCH2CH3 | 1-Butene | 7.244 | 7.830 | -0.586 |
CH2F2 | Methane, difluoro- | 2.177 | 2.761 | -0.584 |
N2O | Nitrous oxide | 2.416 | 2.998 | -0.582 |
HCOOH | Formic acid | 2.754 | 3.319 | -0.565 |
C6H6 | Benzene | 9.399 | 9.959 | -0.561 |
BF3 | Borane, trifluoro- | 1.871 | 2.420 | -0.549 |
SiH4 | Silane | 4.230 | 4.777 | -0.548 |
H2CO | Formaldehyde | 2.263 | 2.770 | -0.507 |
CH3OH | Methyl alcohol | 2.706 | 3.210 | -0.504 |
CH2CHCH3 | Propene | 5.501 | 5.990 | -0.489 |
HCl | Hydrogen chloride | 2.043 | 2.515 | -0.472 |
Br2 | Bromine diatomic | 5.963 | 6.431 | -0.468 |
NH3 | Ammonia | 1.656 | 2.103 | -0.447 |
C2H4 | Ethylene | 3.744 | 4.188 | -0.444 |
CH3NH2 | methyl amine | 3.312 | 3.754 | -0.441 |
H2O | Water | 1.061 | 1.501 | -0.440 |
P | Phosphorus atom | 3.191 | 3.630 | -0.439 |
B2H6 | Diborane | 4.679 | 5.115 | -0.437 |
C2H2 | Acetylene | 3.064 | 3.487 | -0.423 |
CH3NHCH3 | Dimethylamine | 5.030 | 5.447 | -0.417 |
CO2 | Carbon dioxide | 2.103 | 2.507 | -0.404 |
CH3SH | Methanethiol | 4.799 | 5.186 | -0.387 |
HCN | Hydrogen cyanide | 2.229 | 2.593 | -0.365 |
CH3CN | Acetonitrile | 3.915 | 4.280 | -0.365 |
O2 | Oxygen diatomic | 1.201 | 1.562 | -0.360 |
CH3F | Methyl fluoride | 2.183 | 2.540 | -0.357 |
CH3CHO | Acetaldehyde | 3.945 | 4.278 | -0.333 |
C3H8 | Propane | 5.591 | 5.921 | -0.331 |
C2H6 | Ethane | 3.899 | 4.226 | -0.327 |
C2H5F | fluoroethane | 3.838 | 4.164 | -0.326 |
NO | Nitric oxide | 1.383 | 1.698 | -0.316 |
C2H6 | Ethane | 3.915 | 4.226 | -0.311 |
N2 | Nitrogen diatomic | 1.436 | 1.710 | -0.274 |
CO | Carbon monoxide | 1.697 | 1.953 | -0.256 |
FCN | Cyanogen fluoride | 2.308 | 2.550 | -0.242 |
As4 | Arsenic tetramer | 17.061 | 17.293 | -0.232 |
O2 | Oxygen diatomic | 1.331 | 1.562 | -0.231 |
HF | Hydrogen fluoride | 0.572 | 0.800 | -0.229 |
F2 | Fluorine diatomic | 0.937 | 1.160 | -0.223 |
CH4 | Methane | 2.242 | 2.448 | -0.206 |
N2 | Nitrogen diatomic | 1.513 | 1.710 | -0.197 |
PH3 | Phosphine | 4.053 | 4.237 | -0.184 |
HD | Deuterium hydride | 0.652 | 0.791 | -0.139 |
H2 | Hydrogen diatomic | 0.652 | 0.787 | -0.135 |
D2 | Deuterium diatomic | 0.652 | 0.783 | -0.131 |
CO | Carbon monoxide | 1.826 | 1.953 | -0.127 |
CH2CCH2 | allene | 5.598 | 5.690 | -0.092 |
H2+ | Hydrogen cation | 0.411 | 0.469 | -0.059 |
GeH4 | Germane | 4.782 | 4.770 | 0.012 |
B3N3H6 | borazine | 8.076 | 8.000 | 0.075 |
Li | Lithium atom | 25.151 | 24.330 | 0.821 |
CaO | Calcium monoxide | 4.587 | 2.841 | 1.746 |
MgO | magnesium oxide | 9.520 | 1.750 | 7.770 |