![]() |
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 | 6.416 | 9.113 | -2.697 |
CS2 | Carbon disulfide | 8.160 | 8.749 | -0.588 |
BCl3 | Borane, trichloro- | 8.214 | 8.700 | -0.486 |
BrCN | Cyanogen bromide | 5.488 | 5.824 | -0.336 |
CH2Cl2 | Methylene chloride | 6.411 | 6.659 | -0.248 |
C3H6 | Cyclopropane | 5.432 | 5.640 | -0.208 |
C2H4O | Ethylene oxide | 4.259 | 4.431 | -0.172 |
CH3SCH3 | Dimethyl sulfide | 7.388 | 7.550 | -0.162 |
NO2 | Nitrogen dioxide | 2.751 | 2.910 | -0.160 |
CH3Br | methyl bromide | 5.468 | 5.610 | -0.142 |
AsH3 | Arsine | 5.326 | 5.468 | -0.142 |
CH2CHCHO | Acrolein | 6.240 | 6.379 | -0.139 |
N2O | Nitrous oxide | 2.866 | 2.998 | -0.131 |
CH2CO | Ketene | 4.280 | 4.400 | -0.120 |
H2CO | Formaldehyde | 2.659 | 2.770 | -0.110 |
H2Se | Hydrogen selenide | 4.663 | 4.770 | -0.107 |
CH2F2 | Methane, difluoro- | 2.656 | 2.761 | -0.105 |
CH3OCH3 | Dimethyl ether | 5.061 | 5.160 | -0.098 |
CH2Br2 | dibromomethane | 8.590 | 8.680 | -0.090 |
As4 | Arsenic tetramer | 17.210 | 17.293 | -0.083 |
HCN | Hydrogen cyanide | 2.527 | 2.593 | -0.066 |
NF3 | Nitrogen trifluoride | 2.746 | 2.810 | -0.064 |
CH3CCH | propyne | 5.493 | 5.550 | -0.057 |
B2H6 | Diborane | 5.064 | 5.115 | -0.052 |
OCS | Carbonyl sulfide | 5.039 | 5.090 | -0.051 |
Cl2 | Chlorine diatomic | 4.560 | 4.610 | -0.050 |
C2H4 | Ethylene | 4.143 | 4.188 | -0.044 |
HBr | hydrogen bromide | 3.575 | 3.616 | -0.040 |
C4H4O | Furan | 7.190 | 7.230 | -0.040 |
C6H5CHO | benzaldehyde | 12.767 | 12.800 | -0.033 |
CH3OH | Methyl alcohol | 3.179 | 3.210 | -0.030 |
CHF3 | Methane, trifluoro- | 2.777 | 2.801 | -0.024 |
CO | Carbon monoxide | 1.934 | 1.953 | -0.019 |
C2H5CN | ethyl cyanide | 6.222 | 6.240 | -0.018 |
CH3Cl | Methyl chloride | 4.408 | 4.416 | -0.008 |
O2 | Oxygen diatomic | 1.556 | 1.562 | -0.006 |
C2H2 | Acetylene | 3.489 | 3.487 | 0.002 |
SO2 | Sulfur dioxide | 3.887 | 3.882 | 0.005 |
HCOOH | Formic acid | 3.325 | 3.319 | 0.006 |
CH3F | Methyl fluoride | 2.556 | 2.540 | 0.016 |
CH3COCH3 | Acetone | 6.288 | 6.270 | 0.018 |
NO | Nitric oxide | 1.718 | 1.698 | 0.020 |
CF3Cl | Methane, chlorotrifluoro- | 4.675 | 4.650 | 0.025 |
CO2 | Carbon dioxide | 2.535 | 2.507 | 0.028 |
NH3 | Ammonia | 2.138 | 2.103 | 0.035 |
HF | Hydrogen fluoride | 0.838 | 0.800 | 0.038 |
H2 | Hydrogen diatomic | 0.828 | 0.787 | 0.041 |
SiH4 | Silane | 4.819 | 4.777 | 0.042 |
CH2CHCHO | Acrolein | 6.425 | 6.379 | 0.046 |
N2 | Nitrogen diatomic | 1.758 | 1.710 | 0.048 |
CH2CHCH3 | Propene | 6.044 | 5.990 | 0.054 |
H2S | Hydrogen sulfide | 3.700 | 3.631 | 0.069 |
C2H6 | Ethane | 4.303 | 4.226 | 0.076 |
F2 | Fluorine diatomic | 1.238 | 1.160 | 0.078 |
CH3SOCH3 | Dimethyl sulfoxide | 8.049 | 7.969 | 0.080 |
HCOOH | Formic acid | 3.399 | 3.319 | 0.080 |
CH4 | Methane | 2.528 | 2.448 | 0.080 |
HCl | Hydrogen chloride | 2.602 | 2.515 | 0.088 |
C3H7OH | 1-Propanol | 6.770 | 6.670 | 0.100 |
C2H5Br | Ethyl bromide | 7.381 | 7.280 | 0.101 |
C4H8O2 | Ethyl acetate | 8.727 | 8.620 | 0.108 |
CH3NH2 | methyl amine | 3.871 | 3.754 | 0.117 |
SO3 | Sulfur trioxide | 4.421 | 4.297 | 0.123 |
CH3CN | Acetonitrile | 4.408 | 4.280 | 0.128 |
CF2Cl2 | difluorodichloromethane | 6.562 | 6.370 | 0.192 |
C3H8 | Propane | 6.119 | 5.921 | 0.198 |
Br2 | Bromine diatomic | 6.634 | 6.431 | 0.202 |
C6H6 | Benzene | 10.212 | 9.959 | 0.252 |
CH3CHO | Acetaldehyde | 4.539 | 4.278 | 0.261 |
CHCl3 | Chloroform | 8.411 | 8.129 | 0.282 |
CH3SH | Methanethiol | 5.507 | 5.186 | 0.320 |
CCl4 | Carbon tetrachloride | 10.354 | 10.002 | 0.352 |
PH3 | Phosphine | 4.600 | 4.237 | 0.363 |
CH2CCH2 | allene | 6.093 | 5.690 | 0.403 |
GeH4 | Germane | 5.268 | 4.770 | 0.498 |
N2 | Nitrogen diatomic | 2.574 | 1.710 | 0.864 |