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Comparison of polarizabilities for B1B95/TZVP

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.233    
PBr3 Phosphorus tribromide 11.085 14.380 -3.294
AsCl3 Arsenous trichloride 8.535 11.370 -2.835
CSe2 Carbon diselenide 8.872 11.269 -2.398
C16H10 Pyrene 27.677 29.720 -2.043
Cl2 Chlorine diatomic 2.677 4.610 -1.933
CH2CHCHCH2 1,3-Butadiene 7.084 8.881 -1.797
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.693 8.401 -1.708
(CH3)3CC(CH3)3 tetramethylbutane 14.114 15.610 -1.496
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.512 8.000 -1.488
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.136 6.499 -1.363
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.172 6.499 -1.327
H2S Hydrogen sulfide 2.307 3.631 -1.323
CH2ClCH2OH 2-Chloroethanol 5.696 6.880 -1.184
HCl Hydrogen chloride 1.343 2.515 -1.172
CH3CH2SH ethanethiol 6.217 7.380 -1.163
C6H15N triethylamine 12.269 13.380 -1.110
C9H20 Nonane 16.303 17.370 -1.067
SeF6 Selenium hexafluoride 4.322 5.320 -0.998
C6H4Cl2 1,3-dichlorobenzene 12.829 13.729 -0.900
C5H8O Cyclopentanone 8.376 9.250 -0.873
C2H2 Acetylene 2.648 3.487 -0.839
C2N2 Cyanogen 4.181 5.015 -0.834
C6H12 hex-1-ene 10.818 11.650 -0.832
CH3CH2COOH Propanoic Acid 6.130 6.960 -0.830
SO2 Sulfur dioxide 3.057 3.882 -0.825
SiH4 Silane 3.969 4.777 -0.809
C3H7OC3H7 di-n-propyl ether 11.506 12.219 -0.713
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.338 8.049 -0.712
NO2 Nitrogen dioxide 2.222 2.910 -0.689
C4H2 Diacetylene 6.135 6.811 -0.676
C4H10O 1-Butanol 7.903 8.570 -0.666
CHONH2 formamide 3.415 4.080 -0.665
CHONH2 formamide 3.415 4.080 -0.664
C2H4 Ethylene 3.524 4.188 -0.664
C3H7ONO Propyl nitrite 7.840 8.500 -0.660
C4H8O2 Ethyl acetate 7.971 8.620 -0.649
N2O Nitrous oxide 2.356 2.998 -0.641
NH3 Ammonia 1.474 2.103 -0.628
C3H7OC3H7 di-n-propyl ether 11.605 12.219 -0.614
H2CO Formaldehyde 2.188 2.770 -0.582
CH3OH Methyl alcohol 2.630 3.210 -0.579
C3H6 Cyclopropane 5.062 5.640 -0.578
HCN Hydrogen cyanide 2.017 2.593 -0.576
CH2CHCH3 Propene 5.415 5.990 -0.575
H2O Water 0.933 1.501 -0.568
BF3 Borane, trifluoro- 1.871 2.420 -0.549
CH3NH2 methyl amine 3.220 3.754 -0.534
O2 Oxygen diatomic 1.046 1.562 -0.516
CO2 Carbon dioxide 2.047 2.507 -0.461
CH3F Methyl fluoride 2.094 2.540 -0.446
C2H6 Ethane 3.783 4.226 -0.443
O2 Oxygen diatomic 1.131 1.562 -0.431
NO Nitric oxide 1.268 1.698 -0.430
F2 Fluorine diatomic 0.795 1.160 -0.365
C2H6 Ethane 3.869 4.226 -0.357
H2 Hydrogen diatomic 0.436 0.787 -0.352
CH4 Methane 2.110 2.448 -0.338
HF Hydrogen fluoride 0.468 0.800 -0.332
CO Carbon monoxide 1.656 1.953 -0.297
N2 Nitrogen diatomic 1.427 1.710 -0.283
H2+ Hydrogen cation 0.329 0.469 -0.141
CO Carbon monoxide 1.865 1.953 -0.088
C10H8 Azulene 18.004 15.520 2.484