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 | 6.145 | 9.113 | -2.968 |
CS2 | Carbon disulfide | 7.957 | 8.749 | -0.792 |
C2H6O2S | Dimethyl sulfone | 7.726 | 8.401 | -0.675 |
BCl3 | Borane, trichloro- | 8.113 | 8.700 | -0.587 |
C2H4S | Thiirane | 6.375 | 6.910 | -0.534 |
CH2Cl2 | Methylene chloride | 6.205 | 6.659 | -0.454 |
BrCN | Cyanogen bromide | 5.372 | 5.824 | -0.452 |
CH3SCH3 | Dimethyl sulfide | 7.121 | 7.550 | -0.429 |
NH2CH2CH2CH3 | 1-Propanamine | 7.320 | 7.700 | -0.380 |
CH3Br | methyl bromide | 5.232 | 5.610 | -0.378 |
C3H6 | Cyclopropane | 5.274 | 5.640 | -0.366 |
C4H10O | Methyl propyl ether | 8.507 | 8.860 | -0.353 |
CH2Br2 | dibromomethane | 8.350 | 8.680 | -0.331 |
C2H4O | Ethylene oxide | 4.103 | 4.431 | -0.328 |
C5H10O | 3-Pentanone | 9.605 | 9.930 | -0.325 |
CH3OCH3 | Dimethyl ether | 4.862 | 5.160 | -0.298 |
CH3CH2OH | Ethanol | 4.818 | 5.112 | -0.294 |
CH3CH2SH | ethanethiol | 7.086 | 7.380 | -0.294 |
Si2H6 | disilane | 9.118 | 9.410 | -0.292 |
Cl2 | Chlorine diatomic | 4.330 | 4.610 | -0.280 |
CH2CHCHO | Acrolein | 6.101 | 6.379 | -0.278 |
HBr | hydrogen bromide | 3.339 | 3.616 | -0.277 |
NO2 | Nitrogen dioxide | 2.642 | 2.910 | -0.268 |
CH3CH2CH2CH3 | Butane | 7.752 | 8.020 | -0.267 |
SO2 | Sulfur dioxide | 3.618 | 3.882 | -0.265 |
SO3 | Sulfur trioxide | 4.033 | 4.297 | -0.264 |
N2H4 | Hydrazine | 3.200 | 3.460 | -0.260 |
H2CO | Formaldehyde | 2.514 | 2.770 | -0.255 |
CH2CO | Ketene | 4.146 | 4.400 | -0.254 |
H2O | Water | 1.248 | 1.501 | -0.253 |
H2S | Hydrogen sulfide | 3.379 | 3.631 | -0.251 |
CH3CH2SH | ethanethiol | 7.130 | 7.380 | -0.249 |
CH3CH2CHO | Propanal | 6.108 | 6.350 | -0.242 |
H2Se | Hydrogen selenide | 4.529 | 4.770 | -0.241 |
AsH3 | Arsine | 5.230 | 5.468 | -0.238 |
CH2F2 | Methane, difluoro- | 2.525 | 2.761 | -0.236 |
CH3CCH | propyne | 5.316 | 5.550 | -0.234 |
N2O | Nitrous oxide | 2.767 | 2.998 | -0.231 |
CH3SOCH3 | Dimethyl sulfoxide | 7.746 | 7.969 | -0.223 |
OCS | Carbonyl sulfide | 4.875 | 5.090 | -0.215 |
CH3Cl | Methyl chloride | 4.207 | 4.416 | -0.209 |
C6H5CHO | benzaldehyde | 12.596 | 12.800 | -0.204 |
CH3OH | Methyl alcohol | 3.009 | 3.210 | -0.200 |
C2H4 | Ethylene | 3.990 | 4.188 | -0.198 |
NF3 | Nitrogen trifluoride | 2.615 | 2.810 | -0.195 |
SiH4 | Silane | 4.588 | 4.777 | -0.190 |
NH3 | Ammonia | 1.919 | 2.103 | -0.184 |
H2 | Hydrogen diatomic | 0.607 | 0.787 | -0.180 |
C4H4O | Furan | 7.056 | 7.230 | -0.174 |
CH3NO2 | Methane, nitro- | 4.628 | 4.800 | -0.172 |
C2H5CN | ethyl cyanide | 6.089 | 6.240 | -0.151 |
SF6 | Sulfur Hexafluoride | 4.340 | 4.490 | -0.150 |
GeF4 | Germanium tetrafluoride | 3.905 | 4.050 | -0.144 |
CHF3 | Methane, trifluoro- | 2.660 | 2.801 | -0.141 |
C2H2 | Acetylene | 3.347 | 3.487 | -0.139 |
HCN | Hydrogen cyanide | 2.458 | 2.593 | -0.135 |
B2H6 | Diborane | 4.981 | 5.115 | -0.134 |
HCl | Hydrogen chloride | 2.383 | 2.515 | -0.132 |
CH3F | Methyl fluoride | 2.419 | 2.540 | -0.121 |
C2H5Br | Ethyl bromide | 7.163 | 7.280 | -0.117 |
BF3 | Borane, trifluoro- | 2.303 | 2.420 | -0.117 |
HCOOC2H5 | Ethyl formate | 6.764 | 6.880 | -0.117 |
CH3COCH3 | Acetone | 6.154 | 6.270 | -0.116 |
CF3Cl | Methane, chlorotrifluoro- | 4.540 | 4.650 | -0.110 |
HCOOH | Formic acid | 3.209 | 3.319 | -0.110 |
HF | Hydrogen fluoride | 0.696 | 0.800 | -0.105 |
O2 | Oxygen diatomic | 1.460 | 1.562 | -0.102 |
CH2CHCH3 | Propene | 5.888 | 5.990 | -0.101 |
CF3Br | Bromotrifluoromethane | 5.551 | 5.650 | -0.099 |
CH2CHCHO | Acrolein | 6.281 | 6.379 | -0.098 |
C3H7OH | 1-Propanol | 6.578 | 6.670 | -0.091 |
C2H6 | Ethane | 4.140 | 4.226 | -0.086 |
CH3NH2 | methyl amine | 3.671 | 3.754 | -0.082 |
CH2CHCH2CH3 | 1-Butene | 7.753 | 7.830 | -0.077 |
NO | Nitric oxide | 1.625 | 1.698 | -0.073 |
C4H8O2 | Ethyl acetate | 8.552 | 8.620 | -0.067 |
Br2 | Bromine diatomic | 6.370 | 6.431 | -0.061 |
CO2 | Carbon dioxide | 2.448 | 2.507 | -0.059 |
P | Phosphorus atom | 3.572 | 3.630 | -0.058 |
F2 | Fluorine diatomic | 1.105 | 1.160 | -0.056 |
C4H5N | Pyrrole | 7.890 | 7.940 | -0.050 |
HCOOH | Formic acid | 3.274 | 3.319 | -0.045 |
CO | Carbon monoxide | 1.910 | 1.953 | -0.043 |
CH4 | Methane | 2.405 | 2.448 | -0.043 |
As4 | Arsenic tetramer | 17.258 | 17.293 | -0.035 |
N2 | Nitrogen diatomic | 1.712 | 1.710 | 0.002 |
CH3CN | Acetonitrile | 4.299 | 4.280 | 0.019 |
C3H8 | Propane | 5.941 | 5.921 | 0.019 |
CH3SH | Methanethiol | 5.223 | 5.186 | 0.036 |
C3H6O3 | 1,3,5-Trioxane | 7.056 | 7.020 | 0.037 |
CF2Cl2 | difluorodichloromethane | 6.419 | 6.370 | 0.048 |
PH3 | Phosphine | 4.319 | 4.237 | 0.083 |
C6H6 | Benzene | 10.049 | 9.959 | 0.090 |
PF5 | Phosphorus pentafluoride | 3.740 | 3.650 | 0.091 |
CHCl3 | Chloroform | 8.230 | 8.129 | 0.100 |
CH3CHO | Acetaldehyde | 4.405 | 4.278 | 0.127 |
CCl4 | Carbon tetrachloride | 10.197 | 10.002 | 0.195 |
CH2CCH2 | allene | 5.931 | 5.690 | 0.241 |
GeH4 | Germane | 5.155 | 4.770 | 0.385 |
C3F6 | hexafluoropropene | 6.297 | 5.838 | 0.459 |
N2 | Nitrogen diatomic | 2.816 | 1.710 | 1.106 |
CaO | Calcium monoxide | 6.153 | 2.841 | 3.312 |
K | Potassium atom | 52.426 | 43.400 | 9.026 |