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Comparison of polarizabilities for LSDA/6-311G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.886    
PBr3 Phosphorus tribromide 11.191 14.380 -3.189
CH2ClCH2CH3 Propane, 1-chloro- 6.969 10.000 -3.031
CH2ClCH2CH3 Propane, 1-chloro- 7.015 10.000 -2.985
CSe2 Carbon diselenide 8.657 11.269 -2.613
C16H10 Pyrene 27.163 29.720 -2.557
PCl3 Phosphorus trichloride 8.156 10.634 -2.478
AsCl3 Arsenous trichloride 9.037 11.370 -2.333
Br2 Bromine diatomic 4.165 6.431 -2.266
CH2CHCHCH2 1,3-Butadiene 6.807 8.881 -2.074
BCl3 Borane, trichloro- 6.648 8.700 -2.052
Cl2 Chlorine diatomic 2.587 4.610 -2.023
C2H3Br vinyl bromide 5.580 7.590 -2.010
HCCCl Chloroacetylene 4.061 6.070 -2.008
SiCl4 Silane, tetrachloro- 9.279 11.269 -1.990
GeCl4 Germanium Tetrachloride 10.518 12.490 -1.972
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.537 8.401 -1.864
BrCN Cyanogen bromide 4.087 5.824 -1.737
HBr hydrogen bromide 1.996 3.616 -1.619
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.449 8.000 -1.551
BeH2 beryllium dihydride 2.813 4.340 -1.528
C2H4S Thiirane 5.414 6.910 -1.496
H2Se Hydrogen selenide 3.281 4.770 -1.489
OCS Carbonyl sulfide 3.666 5.090 -1.424
PF3 Phosphorus trifluoride 2.992 4.414 -1.423
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.080 6.499 -1.419
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.130 6.499 -1.369
C6H5F Fluorobenzene 8.878 10.200 -1.322
C5H11Cl Pentane, 1-chloro- 10.699 12.000 -1.301
(CH3)3CC(CH3)3 tetramethylbutane 14.312 15.610 -1.298
CH2FCl fluorochloromethane 3.269 4.509 -1.240
O3 Ozone 1.842 3.079 -1.238
CH2ClCH2OH 2-Chloroethanol 5.651 6.880 -1.230
C4H5N Pyrrole 6.723 7.940 -1.217
H2S Hydrogen sulfide 2.416 3.631 -1.215
C6H4Cl2 1,3-dichlorobenzene 12.536 13.729 -1.193
CH3CH2SH ethanethiol 6.217 7.380 -1.163
HCl Hydrogen chloride 1.359 2.515 -1.156
CH2CO Ketene 3.330 4.400 -1.070
SF6 Sulfur Hexafluoride 3.427 4.490 -1.063
CH3CH2CH2CN Butanenitrile 7.346 8.400 -1.054
CHCCH2CH3 1-Butyne 6.366 7.410 -1.044
CH3CH2SH ethanethiol 6.340 7.380 -1.040
C3H4N2 1H-Imidazole 6.073 7.090 -1.017
SO2 Sulfur dioxide 2.902 3.882 -0.980
NO2 Nitrogen dioxide 1.943 2.910 -0.967
C5H12 Propane, 2,2-dimethyl- 9.287 10.240 -0.952
C4H4O2 2-Oxetanone, 4-methylene- 7.051 8.000 -0.950
SeF6 Selenium hexafluoride 4.372 5.320 -0.948
NF3 Nitrogen trifluoride 1.884 2.810 -0.926
C2N2 Cyanogen 4.090 5.015 -0.925
CH3CH2COOH Propanoic Acid 6.063 6.960 -0.897
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.995 9.879 -0.884
C5H8O Cyclopentanone 8.374 9.250 -0.876
C4H6O2 2,3-Butanedione 7.325 8.201 -0.875
C4H6O2 2,3-Butanedione 7.326 8.201 -0.875
C4H2 Diacetylene 5.942 6.811 -0.869
C4H6O2 2,3-Butanedione 7.341 8.201 -0.859
NH2CH2CH2CH3 1-Propanamine 6.851 7.700 -0.849
N2O Nitrous oxide 2.152 2.998 -0.846
C6H12 hex-1-ene 10.822 11.650 -0.828
C6H10 1-Hexyne 10.079 10.900 -0.821
SiF4 Silicon tetrafluoride 2.502 3.319 -0.817
C6H15N triethylamine 12.567 13.380 -0.812
C5H10 2-Pentene, (E)- 9.030 9.839 -0.809
CH3CCCH3 2-Butyne 6.686 7.480 -0.794
CHOCHCHCH3 2-Butenal 7.717 8.500 -0.783
GeF4 Germanium tetrafluoride 3.267 4.050 -0.783
C9H20 Nonane 16.601 17.370 -0.769
CH3CF3 Ethane, 1,1,1-trifluoro- 3.645 4.400 -0.754
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.300 8.049 -0.750
PF5 Phosphorus pentafluoride 2.904 3.650 -0.746
CHONH2 formamide 3.342 4.080 -0.738
CHONH2 formamide 3.342 4.080 -0.737
C5H12O Propane, 1-ethoxy- 9.996 10.680 -0.684
HCN Hydrogen cyanide 1.918 2.593 -0.676
C3H7ONO Propyl nitrite 7.832 8.500 -0.668
C4H8O2 Ethyl acetate 7.961 8.620 -0.659
NH3 Ammonia 1.445 2.103 -0.658
CH2CCH2 allene 5.037 5.690 -0.653
C10H22 Decane 18.454 19.100 -0.646
BF3 Borane, trifluoro- 1.789 2.420 -0.631
O2 Oxygen diatomic 0.951 1.562 -0.611
CH3OH Methyl alcohol 2.599 3.210 -0.611
C4H5N (E)-2-Butenenitrile 7.591 8.201 -0.610
H2O Water 0.893 1.501 -0.608
C3H7ONO Propyl nitrite 7.910 8.500 -0.589
C4H10O 1-Butanol 7.982 8.570 -0.588
Si2H6 disilane 8.832 9.410 -0.578
SiH4 Silane 4.201 4.777 -0.576
CH3CHCHCH3 2-Butene, (E)- 7.312 7.880 -0.568
C4H10O 2-Butanol, (.+/-.)- 8.011 8.570 -0.558
F2 Fluorine diatomic 0.626 1.160 -0.535
PH3 Phosphine 3.710 4.237 -0.526
C3H7OC3H7 di-n-propyl ether 11.695 12.219 -0.524
C5H9N Propanenitrile, 2,2-dimethyl- 9.077 9.591 -0.513
FCN Cyanogen fluoride 2.059 2.550 -0.491
CH3F Methyl fluoride 2.054 2.540 -0.486
C2H6 Ethane 3.792 4.226 -0.434
C3H7OC3H7 di-n-propyl ether 11.799 12.219 -0.420
N2 Nitrogen diatomic 1.299 1.710 -0.411
CO Carbon monoxide 1.543 1.953 -0.410
HF Hydrogen fluoride 0.416 0.800 -0.385
C2H6 Ethane 3.876 4.226 -0.350
HD Deuterium hydride 0.480 0.791 -0.311
H2 Hydrogen diatomic 0.480 0.787 -0.308
D2 Deuterium diatomic 0.480 0.783 -0.303
C24H12 Coronene 42.239 42.499 -0.261
C3H8 Propane 5.686 5.921 -0.236
H2+ Hydrogen cation 0.360 0.469 -0.110
B3N3H6 borazine 8.575 8.000 0.575
Be Beryllium atom 6.267 5.600 0.667
C10H8 Azulene 17.250 15.520 1.730
CaO Calcium monoxide 6.288 2.841 3.448
MgO magnesium oxide 6.449 1.750 4.699