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Comparison of polarizabilities for M06-2X/6-31G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.073    
C16H10 Pyrene 24.634 29.720 -5.086
C24H12 Coronene 38.119 42.499 -4.381
PBr3 Phosphorus tribromide 10.720 14.380 -3.660
GeCl4 Germanium Tetrachloride 9.402 12.490 -3.088
CSe2 Carbon diselenide 8.217 11.269 -3.053
(CH3)3CC(CH3)3 tetramethylbutane 12.632 15.610 -2.978
C10H8 naphthalene 14.459 17.400 -2.941
AsCl3 Arsenous trichloride 8.495 11.370 -2.875
CH2CHCHCH2 1,3-Butadiene 6.033 8.881 -2.848
CCl3CHO trichloroacetaldehyde 7.731 10.500 -2.769
C10H22 Decane 16.395 19.100 -2.705
C9H20 Nonane 14.806 17.370 -2.564
C6H15N triethylamine 10.907 13.380 -2.473
HCCCl Chloroacetylene 3.719 6.070 -2.350
CH3CHBrCH3 i-propyl bromide 7.269 9.600 -2.331
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.085 8.401 -2.315
C6H4Cl2 1,3-dichlorobenzene 11.471 13.729 -2.258
BeH2 beryllium dihydride 2.205 4.340 -2.136
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.959 8.000 -2.042
C6H12 hex-1-ene 9.629 11.650 -2.021
Cl2 Chlorine diatomic 2.734 4.610 -1.876
C3H7OC3H7 di-n-propyl ether 10.381 12.219 -1.838
CH3CH2CH2Br n-propyl bromide 7.285 9.070 -1.785
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.721 6.499 -1.778
CH3CH2CH2CN Butanenitrile 6.624 8.400 -1.776
CH2CHCH2CH2CH3 1-pentene 7.878 9.650 -1.772
P Phosphorus atom 1.869 3.630 -1.761
CHCCH2CH3 1-Butyne 5.653 7.410 -1.757
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.752 6.499 -1.748
C3H7OC3H7 di-n-propyl ether 10.484 12.219 -1.735
H2Se Hydrogen selenide 3.048 4.770 -1.722
CH2ClCH2OH 2-Chloroethanol 5.180 6.880 -1.700
CH3CH2SH ethanethiol 5.682 7.380 -1.698
C5H8O Cyclopentanone 7.578 9.250 -1.672
NH2CH2CH2CH3 1-Propanamine 6.043 7.700 -1.657
C3H4N2 1H-Imidazole 5.448 7.090 -1.642
C4H2 Diacetylene 5.183 6.811 -1.628
CH3CH2COOH Propanoic Acid 5.438 6.960 -1.523
C3H7ONO Propyl nitrite 6.982 8.500 -1.518
C4H8O2 Ethyl acetate 7.134 8.620 -1.486
SeF6 Selenium hexafluoride 3.836 5.320 -1.484
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.587 8.049 -1.463
C4H10O 1-Butanol 7.114 8.570 -1.455
SiH4 Silane 3.338 4.777 -1.439
H2S Hydrogen sulfide 2.238 3.631 -1.393
C2H2 Acetylene 2.186 3.487 -1.301
C2N2 Cyanogen 3.731 5.015 -1.284
CH2CHCH3 Propene 4.711 5.990 -1.279
HCl Hydrogen chloride 1.300 2.515 -1.215
C2H4 Ethylene 2.992 4.188 -1.196
N2H4 Hydrazine 2.271 3.460 -1.189
C3H6 Cyclopropane 4.453 5.640 -1.187
CHONH2 formamide 2.916 4.080 -1.163
CHONH2 formamide 2.919 4.080 -1.160
PH3 Phosphine 3.097 4.237 -1.140
O3 Ozone 1.954 3.079 -1.125
SO2 Sulfur dioxide 2.813 3.882 -1.069
NO2 Nitrogen dioxide 1.971 2.910 -0.940
N2O Nitrous oxide 2.101 2.998 -0.897
CH3NH2 methyl amine 2.872 3.754 -0.881
C3H8 Propane 5.064 5.921 -0.858
CH3OH Methyl alcohol 2.358 3.210 -0.852
HCN Hydrogen cyanide 1.744 2.593 -0.849
NH3 Ammonia 1.254 2.103 -0.849
H2CO Formaldehyde 1.947 2.770 -0.822
C2H6 Ethane 3.406 4.226 -0.821
BF3 Borane, trifluoro- 1.627 2.420 -0.793
C2H6 Ethane 3.475 4.226 -0.751
H2O Water 0.774 1.501 -0.727
CO2 Carbon dioxide 1.829 2.507 -0.678
CH3F Methyl fluoride 1.931 2.540 -0.609
O2 Oxygen diatomic 0.956 1.562 -0.605
NO Nitric oxide 1.112 1.698 -0.586
CO Carbon monoxide 1.387 1.953 -0.566
O2 Oxygen diatomic 1.023 1.562 -0.539
CH4 Methane 1.910 2.448 -0.539
CO Carbon monoxide 1.476 1.953 -0.477
N2 Nitrogen diatomic 1.249 1.710 -0.461
H2 Hydrogen diatomic 0.386 0.787 -0.402
F2 Fluorine diatomic 0.773 1.160 -0.387
HF Hydrogen fluoride 0.423 0.800 -0.377
H2+ Hydrogen cation 0.364 0.469 -0.106
C10H8 Azulene 16.017 15.520 0.497