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 | 6.450 | 9.113 | -2.663 |
CS2 | Carbon disulfide | 8.196 | 8.749 | -0.553 |
BCl3 | Borane, trichloro- | 8.232 | 8.700 | -0.468 |
BrCN | Cyanogen bromide | 5.518 | 5.824 | -0.306 |
C2H4S | Thiirane | 6.677 | 6.910 | -0.233 |
CH2Cl2 | Methylene chloride | 6.431 | 6.659 | -0.228 |
C3H6 | Cyclopropane | 5.455 | 5.640 | -0.185 |
C2H4O | Ethylene oxide | 4.280 | 4.431 | -0.151 |
NO2 | Nitrogen dioxide | 2.766 | 2.910 | -0.144 |
CH3SCH3 | Dimethyl sulfide | 7.420 | 7.550 | -0.130 |
CH3Br | methyl bromide | 5.488 | 5.610 | -0.122 |
N2O | Nitrous oxide | 2.879 | 2.998 | -0.119 |
AsH3 | Arsine | 5.363 | 5.468 | -0.105 |
CH2CO | Ketene | 4.303 | 4.400 | -0.096 |
H2CO | Formaldehyde | 2.677 | 2.770 | -0.092 |
CH2CHCHO | Acrolein | 6.290 | 6.379 | -0.090 |
CH2F2 | Methane, difluoro- | 2.677 | 2.761 | -0.084 |
CH3CH2OH | Ethanol | 5.029 | 5.112 | -0.083 |
H2Se | Hydrogen selenide | 4.693 | 4.770 | -0.077 |
CH3OCH3 | Dimethyl ether | 5.091 | 5.160 | -0.069 |
CH2Br2 | dibromomethane | 8.623 | 8.680 | -0.057 |
HCN | Hydrogen cyanide | 2.540 | 2.593 | -0.053 |
CH3CH2CHO | Propanal | 6.298 | 6.350 | -0.051 |
H2O | Water | 1.453 | 1.501 | -0.048 |
NF3 | Nitrogen trifluoride | 2.765 | 2.810 | -0.045 |
Cl2 | Chlorine diatomic | 4.571 | 4.610 | -0.039 |
OCS | Carbonyl sulfide | 5.064 | 5.090 | -0.027 |
CH3CCH | propyne | 5.524 | 5.550 | -0.026 |
HBr | hydrogen bromide | 3.595 | 3.616 | -0.021 |
B2H6 | Diborane | 5.096 | 5.115 | -0.019 |
C2H4 | Ethylene | 4.169 | 4.188 | -0.019 |
CH3OH | Methyl alcohol | 3.196 | 3.210 | -0.013 |
CO | Carbon monoxide | 1.945 | 1.953 | -0.008 |
CHF3 | Methane, trifluoro- | 2.801 | 2.801 | 0.000 |
CH3Cl | Methyl chloride | 4.421 | 4.416 | 0.005 |
O2 | Oxygen diatomic | 1.569 | 1.562 | 0.007 |
C4H4O | Furan | 7.241 | 7.230 | 0.011 |
C2H5CN | ethyl cyanide | 6.252 | 6.240 | 0.012 |
CH3CH2SH | ethanethiol | 7.400 | 7.380 | 0.020 |
C2H2 | Acetylene | 3.511 | 3.487 | 0.024 |
HCOOH | Formic acid | 3.349 | 3.319 | 0.030 |
NO | Nitric oxide | 1.730 | 1.698 | 0.031 |
CH3F | Methyl fluoride | 2.572 | 2.540 | 0.032 |
SO2 | Sulfur dioxide | 3.916 | 3.882 | 0.034 |
CH3CH2SH | ethanethiol | 7.417 | 7.380 | 0.037 |
CO2 | Carbon dioxide | 2.549 | 2.507 | 0.041 |
H2 | Hydrogen diatomic | 0.832 | 0.787 | 0.045 |
HF | Hydrogen fluoride | 0.846 | 0.800 | 0.045 |
NH3 | Ammonia | 2.151 | 2.103 | 0.048 |
CH3COCH3 | Acetone | 6.321 | 6.270 | 0.052 |
CF3Cl | Methane, chlorotrifluoro- | 4.703 | 4.650 | 0.053 |
N2 | Nitrogen diatomic | 1.766 | 1.710 | 0.056 |
C6H5CHO | benzaldehyde | 12.859 | 12.800 | 0.059 |
SiH4 | Silane | 4.851 | 4.777 | 0.073 |
GeF4 | Germanium tetrafluoride | 4.130 | 4.050 | 0.080 |
F2 | Fluorine diatomic | 1.242 | 1.160 | 0.082 |
Si2H6 | disilane | 9.491 | 9.410 | 0.082 |
CH4 | Methane | 2.537 | 2.448 | 0.089 |
CF3Br | Bromotrifluoromethane | 5.739 | 5.650 | 0.089 |
CH2CHCH3 | Propene | 6.081 | 5.990 | 0.091 |
H2S | Hydrogen sulfide | 3.723 | 3.631 | 0.092 |
C2H6 | Ethane | 4.318 | 4.226 | 0.092 |
CH2CHCHO | Acrolein | 6.473 | 6.379 | 0.093 |
HCl | Hydrogen chloride | 2.612 | 2.515 | 0.098 |
As4 | Arsenic tetramer | 17.395 | 17.293 | 0.102 |
HCOOH | Formic acid | 3.426 | 3.319 | 0.107 |
CH3SOCH3 | Dimethyl sulfoxide | 8.097 | 7.969 | 0.127 |
C2H5Br | Ethyl bromide | 7.412 | 7.280 | 0.132 |
C3H7OH | 1-Propanol | 6.803 | 6.670 | 0.133 |
CH3NH2 | methyl amine | 3.890 | 3.754 | 0.137 |
CH3CN | Acetonitrile | 4.430 | 4.280 | 0.150 |
C4H8O2 | Ethyl acetate | 8.773 | 8.620 | 0.153 |
SO3 | Sulfur trioxide | 4.453 | 4.297 | 0.156 |
CF2Cl2 | difluorodichloromethane | 6.591 | 6.370 | 0.221 |
Br2 | Bromine diatomic | 6.653 | 6.431 | 0.221 |
C3H8 | Propane | 6.144 | 5.921 | 0.223 |
CH3CHO | Acetaldehyde | 4.569 | 4.278 | 0.290 |
SF6 | Sulfur Hexafluoride | 4.794 | 4.490 | 0.304 |
CHCl3 | Chloroform | 8.438 | 8.129 | 0.309 |
C6H6 | Benzene | 10.281 | 9.959 | 0.321 |
CH3SH | Methanethiol | 5.532 | 5.186 | 0.346 |
CCl4 | Carbon tetrachloride | 10.383 | 10.002 | 0.380 |
PH3 | Phosphine | 4.638 | 4.237 | 0.402 |
CH2CCH2 | allene | 6.136 | 5.690 | 0.446 |
PF5 | Phosphorus pentafluoride | 4.111 | 3.650 | 0.461 |
GeH4 | Germane | 5.289 | 4.770 | 0.519 |
N2 | Nitrogen diatomic | 3.030 | 1.710 | 1.320 |