return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Electrostatics > Polarizability > Several molecules

Comparison of polarizabilities for B3LYPultrafine/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.522    
CSe2 Carbon diselenide 8.779 11.269 -2.490
AsCl3 Arsenous trichloride 9.024 11.370 -2.346
HCCCl Chloroacetylene 3.946 6.070 -2.124
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.356 8.401 -2.044
(CH3)3CC(CH3)3 tetramethylbutane 13.573 15.610 -2.037
P Phosphorus atom 1.695 3.630 -1.935
Cl2 Chlorine diatomic 2.677 4.610 -1.933
C10H8 naphthalene 15.583 17.400 -1.817
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.256 8.000 -1.744
C9H20 Nonane 15.747 17.370 -1.623
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.897 6.499 -1.603
C10H22 Decane 17.503 19.100 -1.597
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.927 6.499 -1.572
H2Se Hydrogen selenide 3.217 4.770 -1.553
C6H4Cl2 1,3-dichlorobenzene 12.247 13.729 -1.483
CH2ClCH2OH 2-Chloroethanol 5.428 6.880 -1.452
CH3CH2CH2CN Butanenitrile 7.026 8.400 -1.374
H2S Hydrogen sulfide 2.269 3.631 -1.361
C6H12 hex-1-ene 10.317 11.650 -1.334
CHCCH2CH3 1-Butyne 6.089 7.410 -1.321
CH3CH2SH ethanethiol 6.068 7.380 -1.311
NH2CH2CH2CH3 1-Propanamine 6.474 7.700 -1.226
HCl Hydrogen chloride 1.291 2.515 -1.223
C5H8O Cyclopentanone 8.049 9.250 -1.201
C3H4N2 1H-Imidazole 5.890 7.090 -1.200
O3 Ozone 1.883 3.079 -1.196
C2H2 Acetylene 2.414 3.487 -1.072
N2H4 Hydrazine 2.391 3.460 -1.069
C4H2 Diacetylene 5.744 6.811 -1.067
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.994 8.049 -1.056
C4H8O2 Ethyl acetate 7.587 8.620 -1.033
SO2 Sulfur dioxide 2.864 3.882 -1.019
C2N2 Cyanogen 3.998 5.015 -1.017
SiH4 Silane 3.770 4.777 -1.007
SeF6 Selenium hexafluoride 4.326 5.320 -0.994
NO2 Nitrogen dioxide 1.955 2.910 -0.955
C2H4 Ethylene 3.236 4.188 -0.952
CH2CHCH3 Propene 5.057 5.990 -0.933
C3H6 Cyclopropane 4.749 5.640 -0.891
N2O Nitrous oxide 2.128 2.998 -0.870
PH3 Phosphine 3.459 4.237 -0.778
NH3 Ammonia 1.337 2.103 -0.765
H2CO Formaldehyde 2.017 2.770 -0.752
CH3NH2 methyl amine 3.011 3.754 -0.742
BF3 Borane, trifluoro- 1.715 2.420 -0.704
H2O Water 0.799 1.501 -0.702
CO2 Carbon dioxide 1.867 2.507 -0.640
CH3F Methyl fluoride 1.932 2.540 -0.608
O2 Oxygen diatomic 0.972 1.562 -0.590
NO Nitric oxide 1.108 1.698 -0.590
C2H6 Ethane 3.682 4.226 -0.544
C3H8 Propane 5.391 5.921 -0.530
F2 Fluorine diatomic 0.662 1.160 -0.498
CH4 Methane 1.977 2.448 -0.471
CO Carbon monoxide 1.505 1.953 -0.448
HF Hydrogen fluoride 0.368 0.800 -0.432
N2 Nitrogen diatomic 1.279 1.710 -0.431
Ne Neon atom 0.083 0.381 -0.298
C10H8 Azulene 17.059 15.520 1.539