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Comparison of polarizabilities for LSDA/6-31G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.174    
CSe2 Carbon diselenide 7.130 11.269 -4.140
PBr3 Phosphorus tribromide 10.416 14.380 -3.963
CH2ClCH2CH3 Propane, 1-chloro- 6.184 10.000 -3.816
CH2ClCH2CH3 Propane, 1-chloro- 6.246 10.000 -3.754
Br2 Bromine diatomic 3.125 6.431 -3.306
C2H3Br vinyl bromide 4.607 7.590 -2.983
BCl3 Borane, trichloro- 5.752 8.700 -2.948
GeCl4 Germanium Tetrachloride 9.552 12.490 -2.938
(CH3)3CC(CH3)3 tetramethylbutane 12.752 15.610 -2.857
AsCl3 Arsenous trichloride 8.659 11.370 -2.711
HCCCl Chloroacetylene 3.468 6.070 -2.601
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.918 8.401 -2.483
C6H4Cl2 1,3-dichlorobenzene 11.275 13.729 -2.455
C5H11Cl Pentane, 1-chloro- 9.583 12.000 -2.417
BrCN Cyanogen bromide 3.417 5.824 -2.407
HBr hydrogen bromide 1.232 3.616 -2.384
H2Se Hydrogen selenide 2.434 4.770 -2.336
PCl3 Phosphorus trichloride 8.437 10.634 -2.197
Cl2 Chlorine diatomic 2.428 4.610 -2.182
C6H5F Fluorobenzene 8.044 10.200 -2.156
SiCl4 Silane, tetrachloro- 9.183 11.269 -2.086
C5H12 Propane, 2,2-dimethyl- 8.195 10.240 -2.045
C6H12 hex-1-ene 9.681 11.650 -1.970
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.559 6.499 -1.940
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.946 9.879 -1.934
BeH2 beryllium dihydride 2.413 4.340 -1.927
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.593 6.499 -1.906
C6H10 1-Hexyne 8.997 10.900 -1.903
C2H4S Thiirane 5.045 6.910 -1.865
C5H10 2-Pentene, (E)- 8.112 9.839 -1.728
C5H12O Propane, 1-ethoxy- 9.015 10.680 -1.665
Si2H6 disilane 7.778 9.410 -1.631
C4H2 Diacetylene 5.221 6.811 -1.589
CH2FCl fluorochloromethane 2.969 4.509 -1.540
OCS Carbonyl sulfide 3.556 5.090 -1.534
C4H6O2 2,3-Butanedione 6.678 8.201 -1.522
C4H6O2 2,3-Butanedione 6.679 8.201 -1.522
H2S Hydrogen sulfide 2.129 3.631 -1.502
C4H6O2 2,3-Butanedione 6.704 8.201 -1.497
HCl Hydrogen chloride 1.030 2.515 -1.485
CH3CCCH3 2-Butyne 6.044 7.480 -1.437
C4H10O 2-Butanol, (.+/-.)- 7.134 8.570 -1.435
CHOCHCHCH3 2-Butenal 7.086 8.500 -1.413
CH2CO Ketene 2.999 4.400 -1.401
C4H4O2 2-Oxetanone, 4-methylene- 6.617 8.000 -1.383
C5H9N Propanenitrile, 2,2-dimethyl- 8.220 9.591 -1.371
CH3CHCHCH3 2-Butene, (E)- 6.552 7.880 -1.328
PF3 Phosphorus trifluoride 3.103 4.414 -1.311
O3 Ozone 1.811 3.079 -1.268
C4H5N (E)-2-Butenenitrile 6.990 8.201 -1.210
SiH4 Silane 3.573 4.777 -1.205
CH2CCH2 allene 4.492 5.690 -1.198
C2N2 Cyanogen 3.843 5.015 -1.171
C3H7ONO Propyl nitrite 7.341 8.500 -1.159
NH3 Ammonia 0.952 2.103 -1.151
CH3CF3 Ethane, 1,1,1-trifluoro- 3.302 4.400 -1.098
C3H7ONO Propyl nitrite 7.440 8.500 -1.060
GeF4 Germanium tetrafluoride 2.995 4.050 -1.055
NO2 Nitrogen dioxide 1.858 2.910 -1.052
PH3 Phosphine 3.195 4.237 -1.042
SeF6 Selenium hexafluoride 4.306 5.320 -1.014
N2O Nitrous oxide 2.070 2.998 -0.928
NF3 Nitrogen trifluoride 1.923 2.810 -0.887
C3H8 Propane 5.046 5.921 -0.876
BF3 Borane, trifluoro- 1.570 2.420 -0.850
H2O Water 0.686 1.501 -0.815
SO2 Sulfur dioxide 3.115 3.882 -0.767
CH3F Methyl fluoride 1.847 2.540 -0.693
O2 Oxygen diatomic 0.895 1.562 -0.667
SiF4 Silicon tetrafluoride 2.667 3.319 -0.652
FCN Cyanogen fluoride 1.919 2.550 -0.631
F2 Fluorine diatomic 0.552 1.160 -0.608
CO Carbon monoxide 1.403 1.953 -0.551
HF Hydrogen fluoride 0.292 0.800 -0.509
N2 Nitrogen diatomic 1.218 1.710 -0.492
B3N3H6 borazine 7.584 8.000 -0.417
Ne Neon atom 0.035 0.381 -0.346
PF5 Phosphorus pentafluoride 3.370 3.650 -0.280
Be Beryllium atom 5.358 5.600 -0.242
SF6 Sulfur Hexafluoride 4.355 4.490 -0.135
MgO magnesium oxide 6.376 1.750 4.626
CaO Calcium monoxide 11.676 2.841 8.836