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Comparison of polarizabilities for LSDA/STO-3G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 3.927    
TiCl4 Titanium tetrachloride 5.337 15.001 -9.664
(CH3)3CC(CH3)3 tetramethylbutane 6.350 15.610 -9.260
PBr3 Phosphorus tribromide 5.415 14.380 -8.965
GeCl4 Germanium Tetrachloride 4.673 12.490 -7.817
CSe2 Carbon diselenide 3.866 11.269 -7.404
C5H11Cl Pentane, 1-chloro- 4.714 12.000 -7.286
CH2ClCH2CH3 Propane, 1-chloro- 2.956 10.000 -7.044
CH2ClCH2CH3 Propane, 1-chloro- 3.019 10.000 -6.981
C6H4Cl2 1,3-dichlorobenzene 6.999 13.729 -6.730
SiCl4 Silane, tetrachloro- 4.574 11.269 -6.696
AsCl3 Arsenous trichloride 4.682 11.370 -6.688
C6H12 hex-1-ene 4.979 11.650 -6.671
PCl3 Phosphorus trichloride 4.274 10.634 -6.360
C5H12 Propane, 2,2-dimethyl- 3.944 10.240 -6.295
C6H10 1-Hexyne 4.673 10.900 -6.228
Si2H6 disilane 3.263 9.410 -6.147
C5H12O Propane, 1-ethoxy- 4.586 10.680 -6.093
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 3.835 9.879 -6.045
BCl3 Borane, trichloro- 2.878 8.700 -5.821
C5H10 2-Pentene, (E)- 4.204 9.839 -5.636
C5H9N Propanenitrile, 2,2-dimethyl- 4.323 9.591 -5.268
C2H3Br vinyl bromide 2.476 7.590 -5.114
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 3.364 8.401 -5.036
C6H5F Fluorobenzene 5.242 10.200 -4.958
C4H10O 2-Butanol, (.+/-.)- 3.617 8.570 -4.953
Br2 Bromine diatomic 1.559 6.431 -4.873
C2H4S Thiirane 2.374 6.910 -4.536
C3H7ONO Propyl nitrite 4.018 8.500 -4.482
CH3CHCHCH3 2-Butene, (E)- 3.417 7.880 -4.463
CHOCHCHCH3 2-Butenal 4.045 8.500 -4.455
C4H6O2 2,3-Butanedione 3.790 8.201 -4.411
C4H6O2 2,3-Butanedione 3.806 8.201 -4.395
C4H6O2 2,3-Butanedione 3.806 8.201 -4.395
C3H7ONO Propyl nitrite 4.113 8.500 -4.387
HCCCl Chloroacetylene 1.790 6.070 -4.279
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.352 6.499 -4.148
C4H5N (E)-2-Butenenitrile 4.061 8.201 -4.139
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 2.377 6.499 -4.122
BrCN Cyanogen bromide 1.836 5.824 -3.988
C4H4O2 2-Oxetanone, 4-methylene- 4.152 8.000 -3.849
H2Se Hydrogen selenide 1.088 4.770 -3.683
C4H2 Diacetylene 3.169 6.811 -3.642
C3H8 Propane 2.376 5.921 -3.546
Cl2 Chlorine diatomic 1.166 4.610 -3.444
B3N3H6 borazine 4.582 8.000 -3.419
OCS Carbonyl sulfide 1.748 5.090 -3.343
SiH4 Silane 1.471 4.777 -3.306
CH2CCH2 allene 2.577 5.690 -3.113
HBr hydrogen bromide 0.528 3.616 -3.088
BeH2 beryllium dihydride 1.405 4.340 -2.935
CH2FCl fluorochloromethane 1.588 4.509 -2.921
PH3 Phosphine 1.361 4.237 -2.875
Be Beryllium atom 2.798 5.600 -2.802
H2S Hydrogen sulfide 0.855 3.631 -2.775
PF3 Phosphorus trifluoride 1.676 4.414 -2.738
C2N2 Cyanogen 2.326 5.015 -2.689
CH2CO Ketene 1.723 4.400 -2.677
CH3CF3 Ethane, 1,1,1-trifluoro- 1.969 4.400 -2.431
SO2 Sulfur dioxide 1.560 3.882 -2.322
GeF4 Germanium tetrafluoride 1.890 4.050 -2.159
HCl Hydrogen chloride 0.422 2.515 -2.092
SeF6 Selenium hexafluoride 3.247 5.320 -2.073
O3 Ozone 1.045 3.079 -2.034
NO2 Nitrogen dioxide 1.122 2.910 -1.789
N2O Nitrous oxide 1.252 2.998 -1.746
SiF4 Silicon tetrafluoride 1.664 3.319 -1.655
NF3 Nitrogen trifluoride 1.167 2.810 -1.643
CH3F Methyl fluoride 0.954 2.540 -1.586
SF6 Sulfur Hexafluoride 3.017 4.490 -1.473
NH3 Ammonia 0.647 2.103 -1.455
BF3 Borane, trifluoro- 0.970 2.420 -1.450
FCN Cyanogen fluoride 1.104 2.550 -1.446
PF5 Phosphorus pentafluoride 2.217 3.650 -1.433
CO Carbon monoxide 0.699 1.953 -1.254
O2 Oxygen diatomic 0.460 1.562 -1.102
H2O Water 0.418 1.501 -1.084
N2 Nitrogen diatomic 0.639 1.710 -1.071
F2 Fluorine diatomic 0.256 1.160 -0.904
HF Hydrogen fluoride 0.176 0.800 -0.625
MgO magnesium oxide 1.851 1.750 0.101
CaO Calcium monoxide 6.014 2.841 3.173