return to home page 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

Comparison of polarizabilities for MP2/daug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
N2 Nitrogen diatomic -2.244 1.710 -3.954
SiH3Cl chlorosilane 6.297 9.113 -2.816
NO2 Nitrogen dioxide 1.482 2.910 -1.428
BCl3 Borane, trichloro- 8.219 8.700 -0.481
BrCN Cyanogen bromide 5.518 5.824 -0.306
CH2Cl2 Methylene chloride 6.411 6.659 -0.249
Si2H6 disilane 9.199 9.410 -0.210
O2 Oxygen diatomic 1.379 1.562 -0.183
AsH3 Arsine 5.294 5.468 -0.174
NO Nitric oxide 1.526 1.698 -0.172
CH3Br methyl bromide 5.457 5.610 -0.153
C2H4S Thiirane 6.766 6.910 -0.144
CH2Br2 dibromomethane 8.540 8.680 -0.140
SiH4 Silane 4.641 4.777 -0.136
C3H6 Cyclopropane 5.504 5.640 -0.136
H2Se Hydrogen selenide 4.635 4.770 -0.135
CH3SCH3 Dimethyl sulfide 7.427 7.550 -0.123
B2H6 Diborane 4.998 5.115 -0.118
CH3OCH3 Dimethyl ether 5.054 5.160 -0.106
CH3CCH propyne 5.451 5.550 -0.099
CH3CH2OH Ethanol 5.015 5.112 -0.097
CH2F2 Methane, difluoro- 2.667 2.761 -0.094
CH2CHCHO Acrolein 6.286 6.379 -0.093
C2H4O Ethylene oxide 4.338 4.431 -0.093
H2CO Formaldehyde 2.680 2.770 -0.090
HBr hydrogen bromide 3.526 3.616 -0.089
CS2 Carbon disulfide 8.667 8.749 -0.082
CH3CH2CHO Propanal 6.280 6.350 -0.070
HCN Hydrogen cyanide 2.545 2.593 -0.048
C2H4 Ethylene 4.148 4.188 -0.040
H2O Water 1.464 1.501 -0.037
CH3OH Methyl alcohol 3.193 3.210 -0.017
NF3 Nitrogen trifluoride 2.797 2.810 -0.013
Cl2 Chlorine diatomic 4.599 4.610 -0.011
C2H5CN ethyl cyanide 6.231 6.240 -0.009
CH3Cl Methyl chloride 4.411 4.416 -0.005
H2 Hydrogen diatomic 0.784 0.787 -0.003
C2H2 Acetylene 3.492 3.487 0.005
CHF3 Methane, trifluoro- 2.806 2.801 0.005
CH3CH2SH ethanethiol 7.385 7.380 0.005
CH3F Methyl fluoride 2.554 2.540 0.014
CH3CH2SH ethanethiol 7.394 7.380 0.015
CH2CHCH3 Propene 6.019 5.990 0.030
GeF4 Germanium tetrafluoride 4.084 4.050 0.034
HF Hydrogen fluoride 0.840 0.800 0.040
CO Carbon monoxide 1.998 1.953 0.045
CF3Br Bromotrifluoromethane 5.702 5.650 0.051
CH3COCH3 Acetone 6.322 6.270 0.052
CF3Cl Methane, chlorotrifluoro- 4.704 4.650 0.054
N2 Nitrogen diatomic 1.766 1.710 0.056
NH3 Ammonia 2.160 2.103 0.057
H2S Hydrogen sulfide 3.689 3.631 0.058
CH4 Methane 2.507 2.448 0.059
F2 Fluorine diatomic 1.220 1.160 0.059
HCl Hydrogen chloride 2.576 2.515 0.061
C2H6 Ethane 4.290 4.226 0.064
N2O Nitrous oxide 3.066 2.998 0.068
C2H5Br Ethyl bromide 7.353 7.280 0.072
CH2CHCHO Acrolein 6.453 6.379 0.074
CH2CO Ketene 4.496 4.400 0.097
HCOOH Formic acid 3.425 3.319 0.106
C3H7OH 1-Propanol 6.783 6.670 0.114
CH3CN Acetonitrile 4.409 4.280 0.129
CH3NH2 methyl amine 3.886 3.754 0.133
C4H4O Furan 7.364 7.230 0.134
HCOOH Formic acid 3.491 3.319 0.171
C3H8 Propane 6.108 5.921 0.186
CF2Cl2 difluorodichloromethane 6.576 6.370 0.206
C4H8O2 Ethyl acetate 8.826 8.620 0.206
CH3SOCH3 Dimethyl sulfoxide 8.188 7.969 0.218
CO2 Carbon dioxide 2.732 2.507 0.225
Br2 Bromine diatomic 6.661 6.431 0.230
OCS Carbonyl sulfide 5.337 5.090 0.247
CHCl3 Chloroform 8.404 8.129 0.275
CH3CHO Acetaldehyde 4.555 4.278 0.277
C6H5CHO benzaldehyde 13.079 12.800 0.278
SO2 Sulfur dioxide 4.192 3.882 0.309
GeH4 Germane 5.085 4.770 0.315
PH3 Phosphine 4.576 4.237 0.340
CH3SH Methanethiol 5.532 5.186 0.346
CCl4 Carbon tetrachloride 10.356 10.002 0.353
SF6 Sulfur Hexafluoride 4.851 4.490 0.361
CH2CCH2 allene 6.105 5.690 0.415
PF5 Phosphorus pentafluoride 4.131 3.650 0.482
SO3 Sulfur trioxide 4.804 4.297 0.507
C6H6 Benzene 10.527 9.959 0.568
As4 Arsenic tetramer 18.125 17.293 0.832