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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 | 6.461 | 9.113 | -2.653 |
CS2 | Carbon disulfide | 8.208 | 8.749 | -0.541 |
BCl3 | Borane, trichloro- | 8.280 | 8.700 | -0.420 |
N2O4 | Dinitrogen tetroxide | 6.130 | 6.495 | -0.365 |
BrCN | Cyanogen bromide | 5.544 | 5.824 | -0.280 |
C2H4S | Thiirane | 6.704 | 6.910 | -0.206 |
CH2Cl2 | Methylene chloride | 6.472 | 6.659 | -0.188 |
C3H6 | Cyclopropane | 5.471 | 5.640 | -0.169 |
NO2 | Nitrogen dioxide | 2.775 | 2.910 | -0.135 |
C2H4O | Ethylene oxide | 4.298 | 4.431 | -0.133 |
AsH3 | Arsine | 5.361 | 5.468 | -0.107 |
CH3SCH3 | Dimethyl sulfide | 7.444 | 7.550 | -0.106 |
N2O | Nitrous oxide | 2.892 | 2.998 | -0.105 |
CH3Br | methyl bromide | 5.510 | 5.610 | -0.100 |
CH2CO | Ketene | 4.314 | 4.400 | -0.085 |
H2CO | Formaldehyde | 2.686 | 2.770 | -0.083 |
H2Se | Hydrogen selenide | 4.699 | 4.770 | -0.071 |
CH2F2 | Methane, difluoro- | 2.690 | 2.761 | -0.070 |
CH3CH2OH | Ethanol | 5.046 | 5.112 | -0.067 |
CH2CHCHO | Acrolein | 6.319 | 6.379 | -0.060 |
CH3OCH3 | Dimethyl ether | 5.108 | 5.160 | -0.052 |
HCN | Hydrogen cyanide | 2.546 | 2.593 | -0.048 |
H2O | Water | 1.462 | 1.501 | -0.039 |
CH3CH2CHO | Propanal | 6.322 | 6.350 | -0.028 |
B2H6 | Diborane | 5.097 | 5.115 | -0.018 |
C2H4 | Ethylene | 4.171 | 4.188 | -0.016 |
OCS | Carbonyl sulfide | 5.076 | 5.090 | -0.014 |
HBr | hydrogen bromide | 3.602 | 3.616 | -0.013 |
CH3CCH | propyne | 5.538 | 5.550 | -0.012 |
Cl2 | Chlorine diatomic | 4.599 | 4.610 | -0.011 |
NF3 | Nitrogen trifluoride | 2.802 | 2.810 | -0.007 |
CO | Carbon monoxide | 1.951 | 1.953 | -0.003 |
CH3OH | Methyl alcohol | 3.208 | 3.210 | -0.001 |
CH2Br2 | dibromomethane | 8.679 | 8.680 | -0.001 |
O2 | Oxygen diatomic | 1.573 | 1.562 | 0.011 |
CHF3 | Methane, trifluoro- | 2.820 | 2.801 | 0.020 |
CH3Cl | Methyl chloride | 4.439 | 4.416 | 0.023 |
C2H2 | Acetylene | 3.515 | 3.487 | 0.028 |
C4H4O | Furan | 7.259 | 7.230 | 0.029 |
C2H5CN | ethyl cyanide | 6.272 | 6.240 | 0.032 |
NO | Nitric oxide | 1.735 | 1.698 | 0.036 |
H2 | Hydrogen diatomic | 0.827 | 0.787 | 0.039 |
CH3F | Methyl fluoride | 2.580 | 2.540 | 0.040 |
CH3CH2SH | ethanethiol | 7.420 | 7.380 | 0.041 |
HCOOH | Formic acid | 3.367 | 3.319 | 0.048 |
HF | Hydrogen fluoride | 0.851 | 0.800 | 0.051 |
CO2 | Carbon dioxide | 2.562 | 2.507 | 0.054 |
SO2 | Sulfur dioxide | 3.939 | 3.882 | 0.056 |
NH3 | Ammonia | 2.160 | 2.103 | 0.057 |
CH3CH2SH | ethanethiol | 7.440 | 7.380 | 0.060 |
N2 | Nitrogen diatomic | 1.771 | 1.710 | 0.061 |
SiH4 | Silane | 4.842 | 4.777 | 0.064 |
CH3COCH3 | Acetone | 6.345 | 6.270 | 0.075 |
Si2H6 | disilane | 9.492 | 9.410 | 0.082 |
F2 | Fluorine diatomic | 1.251 | 1.160 | 0.090 |
CH4 | Methane | 2.540 | 2.448 | 0.092 |
CF3Cl | Methane, chlorotrifluoro- | 4.744 | 4.650 | 0.094 |
H2S | Hydrogen sulfide | 3.728 | 3.631 | 0.098 |
C2H6 | Ethane | 4.327 | 4.226 | 0.101 |
CH2CHCH3 | Propene | 6.091 | 5.990 | 0.102 |
HCl | Hydrogen chloride | 2.620 | 2.515 | 0.106 |
CH2CHCHO | Acrolein | 6.496 | 6.379 | 0.117 |
C6H5CHO | benzaldehyde | 12.922 | 12.800 | 0.121 |
HCOOH | Formic acid | 3.446 | 3.319 | 0.126 |
GeF4 | Germanium tetrafluoride | 4.184 | 4.050 | 0.134 |
CF3Br | Bromotrifluoromethane | 5.785 | 5.650 | 0.135 |
CH3NH2 | methyl amine | 3.903 | 3.754 | 0.150 |
C3H7OH | 1-Propanol | 6.825 | 6.670 | 0.155 |
C2H5Br | Ethyl bromide | 7.444 | 7.280 | 0.164 |
CH3CN | Acetonitrile | 4.444 | 4.280 | 0.165 |
As4 | Arsenic tetramer | 17.468 | 17.293 | 0.175 |
CH3SOCH3 | Dimethyl sulfoxide | 8.146 | 7.969 | 0.177 |
C4H8O2 | Ethyl acetate | 8.818 | 8.620 | 0.198 |
SO3 | Sulfur trioxide | 4.500 | 4.297 | 0.203 |
C3H8 | Propane | 6.156 | 5.921 | 0.235 |
Br2 | Bromine diatomic | 6.682 | 6.431 | 0.250 |
CF2Cl2 | difluorodichloromethane | 6.647 | 6.370 | 0.277 |
CH3CHO | Acetaldehyde | 4.584 | 4.278 | 0.306 |
C6H6 | Benzene | 10.303 | 9.959 | 0.344 |
CH3SH | Methanethiol | 5.548 | 5.186 | 0.362 |
CHCl3 | Chloroform | 8.502 | 8.129 | 0.373 |
SF6 | Sulfur Hexafluoride | 4.869 | 4.490 | 0.379 |
PH3 | Phosphine | 4.636 | 4.237 | 0.400 |
CH2CCH2 | allene | 6.146 | 5.690 | 0.456 |
CCl4 | Carbon tetrachloride | 10.471 | 10.002 | 0.468 |
PF5 | Phosphorus pentafluoride | 4.155 | 3.650 | 0.506 |
GeH4 | Germane | 5.291 | 4.770 | 0.521 |
N2 | Nitrogen diatomic | 2.742 | 1.710 | 1.032 |