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Comparison of polarizabilities for M06-2X/aug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 5.345    
CH2CHCHCH2 1,3-Butadiene 7.751 8.881 -1.130
PBr3 Phosphorus tribromide 13.463 14.380 -0.917
CSe2 Carbon diselenide 10.357 11.269 -0.913
AsCl3 Arsenous trichloride 10.905 11.370 -0.465
SeF6 Selenium hexafluoride 4.941 5.320 -0.379
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.131 6.499 -0.368
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.156 6.499 -0.343
GeCl4 Germanium Tetrachloride 12.152 12.490 -0.339
C5H8O Cyclopentanone 8.917 9.250 -0.332
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.090 8.401 -0.311
NO2 Nitrogen dioxide 2.625 2.910 -0.286
C2N2 Cyanogen 4.731 5.015 -0.283
CH3CH2COOH Propanoic Acid 6.693 6.960 -0.267
Cl2 Chlorine diatomic 4.344 4.610 -0.266
N2O Nitrous oxide 2.750 2.998 -0.247
C3H6 Cyclopropane 5.408 5.640 -0.232
H2CO Formaldehyde 2.544 2.770 -0.226
SO2 Sulfur dioxide 3.687 3.882 -0.195
BF3 Borane, trifluoro- 2.236 2.420 -0.184
H2O Water 1.318 1.501 -0.183
O2 Oxygen diatomic 1.383 1.562 -0.179
HCN Hydrogen cyanide 2.438 2.593 -0.156
C2H2 Acetylene 3.341 3.487 -0.146
C3H7ONO Propyl nitrite 8.362 8.500 -0.138
O2 Oxygen diatomic 1.434 1.562 -0.128
H2S Hydrogen sulfide 3.509 3.631 -0.122
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.931 8.049 -0.119
CHONH2 formamide 3.964 4.080 -0.115
CHONH2 formamide 3.965 4.080 -0.115
C2H4 Ethylene 4.073 4.188 -0.115
CH3OH Methyl alcohol 3.096 3.210 -0.114
HCl Hydrogen chloride 2.405 2.515 -0.110
NO Nitric oxide 1.595 1.698 -0.103
CH2ClCH2OH 2-Chloroethanol 6.779 6.880 -0.102
CO Carbon monoxide 1.854 1.953 -0.099
CO2 Carbon dioxide 2.415 2.507 -0.093
NH3 Ammonia 2.017 2.103 -0.085
HF Hydrogen fluoride 0.720 0.800 -0.080
F2 Fluorine diatomic 1.081 1.160 -0.080
CH3CH2SH ethanethiol 7.303 7.380 -0.076
CH3F Methyl fluoride 2.471 2.540 -0.069
N2 Nitrogen diatomic 1.683 1.710 -0.027
C6H12 hex-1-ene 11.623 11.650 -0.027
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.979 8.000 -0.022
C4H10O 1-Butanol 8.555 8.570 -0.014
C4H8O2 Ethyl acetate 8.607 8.620 -0.013
H2+ Hydrogen cation 0.464 0.469 -0.006
CH2CHCH3 Propene 5.990 5.990 -0.000
SiH4 Silane 4.801 4.777 0.023
H2 Hydrogen diatomic 0.811 0.787 0.024
CH3NH2 methyl amine 3.796 3.754 0.042
C2H6 Ethane 4.274 4.226 0.048
C2H6 Ethane 4.287 4.226 0.061
CH4 Methane 2.526 2.448 0.078
C4H2 Diacetylene 7.100 6.811 0.289
CO Carbon monoxide 2.280 1.953 0.327
C6H4Cl2 1,3-dichlorobenzene 14.496 13.729 0.767
C10H8 Azulene 19.292 15.520 3.772