![]() |
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 | 6.382 | 9.113 | -2.732 |
BCl3 | Borane, trichloro- | 8.133 | 8.700 | -0.567 |
CS2 | Carbon disulfide | 8.221 | 8.749 | -0.528 |
BrCN | Cyanogen bromide | 5.388 | 5.824 | -0.435 |
CH2Cl2 | Methylene chloride | 6.377 | 6.659 | -0.283 |
C2H4S | Thiirane | 6.638 | 6.910 | -0.272 |
CH2CHCHO | Acrolein | 6.147 | 6.379 | -0.232 |
C2H4O | Ethylene oxide | 4.234 | 4.431 | -0.197 |
C3H6 | Cyclopropane | 5.444 | 5.640 | -0.196 |
NO2 | Nitrogen dioxide | 2.716 | 2.910 | -0.195 |
CH2Br2 | dibromomethane | 8.502 | 8.680 | -0.178 |
C6H5CHO | benzaldehyde | 12.623 | 12.800 | -0.178 |
GeF4 | Germanium tetrafluoride | 3.875 | 4.050 | -0.175 |
N2O | Nitrous oxide | 2.825 | 2.998 | -0.173 |
CH3Br | methyl bromide | 5.439 | 5.610 | -0.171 |
NF3 | Nitrogen trifluoride | 2.640 | 2.810 | -0.170 |
CH2F2 | Methane, difluoro- | 2.596 | 2.761 | -0.164 |
CH2CO | Ketene | 4.237 | 4.400 | -0.163 |
H2Se | Hydrogen selenide | 4.608 | 4.770 | -0.162 |
As4 | Arsenic tetramer | 17.133 | 17.293 | -0.160 |
CH3CH2CHO | Propanal | 6.191 | 6.350 | -0.158 |
H2CO | Formaldehyde | 2.616 | 2.770 | -0.153 |
CH3SCH3 | Dimethyl sulfide | 7.399 | 7.550 | -0.151 |
CH3OCH3 | Dimethyl ether | 5.009 | 5.160 | -0.151 |
CH3CH2OH | Ethanol | 4.963 | 5.112 | -0.149 |
HBr | hydrogen bromide | 3.470 | 3.616 | -0.145 |
CH3CCH | propyne | 5.420 | 5.550 | -0.130 |
H2O | Water | 1.387 | 1.501 | -0.114 |
CHF3 | Methane, trifluoro- | 2.692 | 2.801 | -0.109 |
HCN | Hydrogen cyanide | 2.486 | 2.593 | -0.107 |
AsH3 | Arsine | 5.379 | 5.468 | -0.089 |
SO2 | Sulfur dioxide | 3.804 | 3.882 | -0.078 |
C4H4O | Furan | 7.152 | 7.230 | -0.078 |
HCOOH | Formic acid | 3.246 | 3.319 | -0.074 |
CH3OH | Methyl alcohol | 3.137 | 3.210 | -0.073 |
C2H5CN | ethyl cyanide | 6.170 | 6.240 | -0.070 |
C2H4 | Ethylene | 4.122 | 4.188 | -0.066 |
CO | Carbon monoxide | 1.890 | 1.953 | -0.063 |
C2H2 | Acetylene | 3.426 | 3.487 | -0.061 |
OCS | Carbonyl sulfide | 5.030 | 5.090 | -0.060 |
CF3Cl | Methane, chlorotrifluoro- | 4.594 | 4.650 | -0.057 |
CF3Br | Bromotrifluoromethane | 5.597 | 5.650 | -0.053 |
CH2CHCHO | Acrolein | 6.329 | 6.379 | -0.050 |
O2 | Oxygen diatomic | 1.525 | 1.562 | -0.037 |
CH3COCH3 | Acetone | 6.234 | 6.270 | -0.036 |
B2H6 | Diborane | 5.088 | 5.115 | -0.027 |
NH3 | Ammonia | 2.081 | 2.103 | -0.021 |
CO2 | Carbon dioxide | 2.490 | 2.507 | -0.017 |
NO | Nitric oxide | 1.681 | 1.698 | -0.017 |
CH3Cl | Methyl chloride | 4.400 | 4.416 | -0.016 |
CH3F | Methyl fluoride | 2.528 | 2.540 | -0.012 |
HCOOH | Formic acid | 3.308 | 3.319 | -0.012 |
Cl2 | Chlorine diatomic | 4.601 | 4.610 | -0.009 |
CH3CH2SH | ethanethiol | 7.378 | 7.380 | -0.002 |
CH3SOCH3 | Dimethyl sulfoxide | 7.969 | 7.969 | -0.000 |
HF | Hydrogen fluoride | 0.804 | 0.800 | 0.004 |
SO3 | Sulfur trioxide | 4.306 | 4.297 | 0.009 |
CH3CH2SH | ethanethiol | 7.390 | 7.380 | 0.011 |
N2 | Nitrogen diatomic | 1.722 | 1.710 | 0.012 |
CH2CHCH3 | Propene | 6.019 | 5.990 | 0.030 |
C4H8O2 | Ethyl acetate | 8.651 | 8.620 | 0.031 |
F2 | Fluorine diatomic | 1.194 | 1.160 | 0.034 |
SiH4 | Silane | 4.817 | 4.777 | 0.039 |
H2 | Hydrogen diatomic | 0.832 | 0.787 | 0.045 |
H2S | Hydrogen sulfide | 3.678 | 3.631 | 0.048 |
HCl | Hydrogen chloride | 2.568 | 2.515 | 0.053 |
C2H5Br | Ethyl bromide | 7.341 | 7.280 | 0.061 |
C3H7OH | 1-Propanol | 6.736 | 6.670 | 0.067 |
SF6 | Sulfur Hexafluoride | 4.558 | 4.490 | 0.068 |
CH3CN | Acetonitrile | 4.352 | 4.280 | 0.072 |
CH3NH2 | methyl amine | 3.834 | 3.754 | 0.080 |
C2H6 | Ethane | 4.319 | 4.226 | 0.092 |
CH4 | Methane | 2.545 | 2.448 | 0.097 |
CF2Cl2 | difluorodichloromethane | 6.481 | 6.370 | 0.111 |
Si2H6 | disilane | 9.540 | 9.410 | 0.130 |
Br2 | Bromine diatomic | 6.596 | 6.431 | 0.165 |
CH3CHO | Acetaldehyde | 4.480 | 4.278 | 0.202 |
C3H8 | Propane | 6.134 | 5.921 | 0.213 |
CHCl3 | Chloroform | 8.355 | 8.129 | 0.226 |
C6H6 | Benzene | 10.199 | 9.959 | 0.240 |
PF5 | Phosphorus pentafluoride | 3.898 | 3.650 | 0.248 |
CCl4 | Carbon tetrachloride | 10.276 | 10.002 | 0.274 |
CH3SH | Methanethiol | 5.513 | 5.186 | 0.327 |
CH2CCH2 | allene | 6.024 | 5.690 | 0.334 |
PH3 | Phosphine | 4.615 | 4.237 | 0.378 |
GeH4 | Germane | 5.359 | 4.770 | 0.589 |
N2 | Nitrogen diatomic | 4.628 | 1.710 | 2.917 |