return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for SVWN/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 5.679    
CH2CHCHCH2 1,3-Butadiene 8.073 8.881 -0.808
CSe2 Carbon diselenide 10.683 11.269 -0.586
NO2 Nitrogen dioxide 2.805 2.910 -0.106
N2O Nitrous oxide 2.916 2.998 -0.082
C3H6 Cyclopropane 5.602 5.640 -0.038
HCN Hydrogen cyanide 2.577 2.593 -0.016
O2 Oxygen diatomic 1.563 1.562 0.001
Cl2 Chlorine diatomic 4.612 4.610 0.002
H2+ Hydrogen cation 0.484 0.469 0.015
H2CO Formaldehyde 2.795 2.770 0.025
C2H4 Ethylene 4.215 4.188 0.028
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.527 6.499 0.028
SO2 Sulfur dioxide 3.912 3.882 0.029
C2H2 Acetylene 3.520 3.487 0.033
H2O Water 1.536 1.501 0.035
C2N2 Cyanogen 5.065 5.015 0.051
F2 Fluorine diatomic 1.216 1.160 0.056
CO Carbon monoxide 2.009 1.953 0.056
AsCl3 Arsenous trichloride 11.428 11.370 0.058
HF Hydrogen fluoride 0.872 0.800 0.072
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.573 6.499 0.074
N2 Nitrogen diatomic 1.797 1.710 0.086
CO2 Carbon dioxide 2.601 2.507 0.094
PBr3 Phosphorus tribromide 14.476 14.380 0.097
BF3 Borane, trifluoro- 2.518 2.420 0.098
H2 Hydrogen diatomic 0.897 0.787 0.110
CH3F Methyl fluoride 2.686 2.540 0.146
CH3OH Methyl alcohol 3.361 3.210 0.151
HCl Hydrogen chloride 2.671 2.515 0.156
C5H8O Cyclopentanone 9.408 9.250 0.158
NH3 Ammonia 2.275 2.103 0.173
H2S Hydrogen sulfide 3.822 3.631 0.192
CH4 Methane 2.644 2.448 0.196
SeF6 Selenium hexafluoride 5.534 5.320 0.214
CH3CH2COOH Propanoic Acid 7.175 6.960 0.215
C2H6 Ethane 4.462 4.226 0.236
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.644 8.401 0.243
CH2CHCH3 Propene 6.241 5.990 0.252
C2H6 Ethane 4.488 4.226 0.262
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.329 8.049 0.280
CH3CH2SH ethanethiol 7.681 7.380 0.301
SiH4 Silane 5.092 4.777 0.314
CHONH2 formamide 4.411 4.080 0.331
CHONH2 formamide 4.412 4.080 0.333
CH3NH2 methyl amine 4.095 3.754 0.342
CH2ClCH2OH 2-Chloroethanol 7.229 6.880 0.349
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.444 8.000 0.443
C6H12 hex-1-ene 12.162 11.650 0.512
C4H10O 1-Butanol 9.093 8.570 0.523
C4H8O2 Ethyl acetate 9.165 8.620 0.546
C4H2 Diacetylene 7.579 6.811 0.769
C6H4Cl2 1,3-dichlorobenzene 15.093 13.729 1.364
C10H8 Azulene 19.512 15.520 3.992