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 |
---|---|---|---|---|
N2 | Nitrogen diatomic | -2.328 | 1.710 | -4.038 |
SiH3Cl | chlorosilane | 6.278 | 9.113 | -2.835 |
NO2 | Nitrogen dioxide | 1.351 | 2.910 | -1.559 |
BCl3 | Borane, trichloro- | 8.214 | 8.700 | -0.485 |
BrCN | Cyanogen bromide | 5.515 | 5.824 | -0.309 |
CH2Cl2 | Methylene chloride | 6.406 | 6.659 | -0.254 |
Si2H6 | disilane | 9.164 | 9.410 | -0.245 |
O2 | Oxygen diatomic | 1.380 | 1.562 | -0.182 |
AsH3 | Arsine | 5.288 | 5.468 | -0.180 |
NO | Nitric oxide | 1.530 | 1.698 | -0.168 |
C2H4S | Thiirane | 6.752 | 6.910 | -0.158 |
CH3Br | methyl bromide | 5.452 | 5.610 | -0.158 |
SiH4 | Silane | 4.624 | 4.777 | -0.154 |
C3H6 | Cyclopropane | 5.491 | 5.640 | -0.149 |
CH2Br2 | dibromomethane | 8.533 | 8.680 | -0.147 |
CH3SCH3 | Dimethyl sulfide | 7.414 | 7.550 | -0.136 |
H2Se | Hydrogen selenide | 4.634 | 4.770 | -0.136 |
B2H6 | Diborane | 4.983 | 5.115 | -0.132 |
CH3OCH3 | Dimethyl ether | 5.043 | 5.160 | -0.117 |
CH3CCH | propyne | 5.440 | 5.550 | -0.110 |
CH3CH2OH | Ethanol | 5.005 | 5.112 | -0.107 |
CH2CHCHO | Acrolein | 6.274 | 6.379 | -0.105 |
C2H4O | Ethylene oxide | 4.328 | 4.431 | -0.102 |
CH2F2 | Methane, difluoro- | 2.663 | 2.761 | -0.098 |
H2CO | Formaldehyde | 2.676 | 2.770 | -0.094 |
CS2 | Carbon disulfide | 8.658 | 8.749 | -0.091 |
HBr | hydrogen bromide | 3.528 | 3.616 | -0.088 |
CH3CH2CHO | Propanal | 6.267 | 6.350 | -0.083 |
HCN | Hydrogen cyanide | 2.541 | 2.593 | -0.052 |
C2H4 | Ethylene | 4.139 | 4.188 | -0.048 |
H2O | Water | 1.462 | 1.501 | -0.039 |
CH3OH | Methyl alcohol | 3.187 | 3.210 | -0.023 |
C2H5CN | ethyl cyanide | 6.218 | 6.240 | -0.022 |
NF3 | Nitrogen trifluoride | 2.793 | 2.810 | -0.016 |
CH3Cl | Methyl chloride | 4.406 | 4.416 | -0.010 |
Cl2 | Chlorine diatomic | 4.602 | 4.610 | -0.008 |
CH3CH2SH | ethanethiol | 7.371 | 7.380 | -0.008 |
H2 | Hydrogen diatomic | 0.784 | 0.787 | -0.003 |
C2H2 | Acetylene | 3.485 | 3.487 | -0.001 |
CHF3 | Methane, trifluoro- | 2.801 | 2.801 | 0.001 |
CH3CH2SH | ethanethiol | 7.381 | 7.380 | 0.001 |
CH3F | Methyl fluoride | 2.550 | 2.540 | 0.010 |
CH2CHCH3 | Propene | 6.007 | 5.990 | 0.017 |
GeF4 | Germanium tetrafluoride | 4.071 | 4.050 | 0.021 |
CH3COCH3 | Acetone | 6.308 | 6.270 | 0.038 |
HF | Hydrogen fluoride | 0.840 | 0.800 | 0.040 |
CO | Carbon monoxide | 1.997 | 1.953 | 0.044 |
CF3Br | Bromotrifluoromethane | 5.695 | 5.650 | 0.045 |
CF3Cl | Methane, chlorotrifluoro- | 4.698 | 4.650 | 0.048 |
NH3 | Ammonia | 2.157 | 2.103 | 0.054 |
CH4 | Methane | 2.502 | 2.448 | 0.054 |
C2H6 | Ethane | 4.281 | 4.226 | 0.054 |
N2 | Nitrogen diatomic | 1.765 | 1.710 | 0.055 |
H2S | Hydrogen sulfide | 3.686 | 3.631 | 0.056 |
F2 | Fluorine diatomic | 1.219 | 1.160 | 0.059 |
C2H5Br | Ethyl bromide | 7.341 | 7.280 | 0.061 |
HCl | Hydrogen chloride | 2.576 | 2.515 | 0.061 |
CH2CHCHO | Acrolein | 6.442 | 6.379 | 0.062 |
N2O | Nitrous oxide | 3.062 | 2.998 | 0.064 |
CH2CO | Ketene | 4.489 | 4.400 | 0.089 |
C3H7OH | 1-Propanol | 6.768 | 6.670 | 0.098 |
HCOOH | Formic acid | 3.421 | 3.319 | 0.101 |
C4H4O | Furan | 7.347 | 7.230 | 0.117 |
CH3CN | Acetonitrile | 4.401 | 4.280 | 0.121 |
CH3NH2 | methyl amine | 3.879 | 3.754 | 0.125 |
HCOOH | Formic acid | 3.486 | 3.319 | 0.167 |
C3H8 | Propane | 6.093 | 5.921 | 0.172 |
C4H8O2 | Ethyl acetate | 8.805 | 8.620 | 0.185 |
CH3SOCH3 | Dimethyl sulfoxide | 8.168 | 7.969 | 0.199 |
CF2Cl2 | difluorodichloromethane | 6.570 | 6.370 | 0.200 |
CO2 | Carbon dioxide | 2.729 | 2.507 | 0.222 |
Br2 | Bromine diatomic | 6.667 | 6.431 | 0.236 |
OCS | Carbonyl sulfide | 5.331 | 5.090 | 0.241 |
C6H5CHO | benzaldehyde | 13.045 | 12.800 | 0.245 |
CHCl3 | Chloroform | 8.398 | 8.129 | 0.269 |
CH3CHO | Acetaldehyde | 4.547 | 4.278 | 0.269 |
GeH4 | Germane | 5.067 | 4.770 | 0.297 |
SO2 | Sulfur dioxide | 4.182 | 3.882 | 0.299 |
PH3 | Phosphine | 4.570 | 4.237 | 0.334 |
CH3SH | Methanethiol | 5.524 | 5.186 | 0.338 |
SF6 | Sulfur Hexafluoride | 4.830 | 4.490 | 0.340 |
CCl4 | Carbon tetrachloride | 10.347 | 10.002 | 0.344 |
CH2CCH2 | allene | 6.093 | 5.690 | 0.403 |
PF5 | Phosphorus pentafluoride | 4.114 | 3.650 | 0.464 |
SO3 | Sulfur trioxide | 4.788 | 4.297 | 0.491 |
C6H6 | Benzene | 10.500 | 9.959 | 0.540 |
As4 | Arsenic tetramer | 18.110 | 17.293 | 0.817 |