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Comparison of polarizabilities for LSDA/6-311G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.778    
PBr3 Phosphorus tribromide 11.191 14.380 -3.189
CH2ClCH2CH3 Propane, 1-chloro- 6.877 10.000 -3.123
CH2ClCH2CH3 Propane, 1-chloro- 6.920 10.000 -3.080
C16H10 Pyrene 27.006 29.720 -2.714
CSe2 Carbon diselenide 8.657 11.269 -2.613
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 6.723 8.881 -2.158
C2H3Br vinyl bromide 5.532 7.590 -2.058
BCl3 Borane, trichloro- 6.648 8.700 -2.052
HCCCl Chloroacetylene 4.038 6.070 -2.032
Cl2 Chlorine diatomic 2.587 4.610 -2.023
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 6.507 8.401 -1.894
BrCN Cyanogen bromide 4.087 5.824 -1.737
HBr hydrogen bromide 1.965 3.616 -1.651
C10H8 naphthalene 15.789 17.400 -1.611
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.392 8.000 -1.608
BeH2 beryllium dihydride 2.791 4.340 -1.550
C2H4S Thiirane 5.366 6.910 -1.543
H2Se Hydrogen selenide 3.250 4.770 -1.520
(CH3)3CC(CH3)3 tetramethylbutane 14.101 15.610 -1.509
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.024 6.499 -1.476
C5H11Cl Pentane, 1-chloro- 10.548 12.000 -1.452
OCS Carbonyl sulfide 3.666 5.090 -1.424
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.077 6.499 -1.423
PF3 Phosphorus trifluoride 2.992 4.414 -1.423
C6H5F Fluorobenzene 8.802 10.200 -1.398
H2S Hydrogen sulfide 2.319 3.631 -1.311
CH2ClCH2OH 2-Chloroethanol 5.569 6.880 -1.311
CH2FCl fluorochloromethane 3.237 4.509 -1.272
C6H4Cl2 1,3-dichlorobenzene 12.473 13.729 -1.256
O3 Ozone 1.841 3.079 -1.238
HCl Hydrogen chloride 1.306 2.515 -1.209
CH3CH2SH ethanethiol 6.237 7.380 -1.143
CH3CH2CH2CN Butanenitrile 7.259 8.400 -1.141
CHCCH2CH3 1-Butyne 6.281 7.410 -1.129
CH2CO Ketene 3.301 4.400 -1.099
C5H12 Propane, 2,2-dimethyl- 9.147 10.240 -1.092
C3H4N2 1H-Imidazole 6.006 7.090 -1.084
SF6 Sulfur Hexafluoride 3.427 4.490 -1.063
C9H20 Nonane 16.332 17.370 -1.038
N2H4 Hydrazine 2.434 3.460 -1.026
C6H15N triethylamine 12.365 13.380 -1.015
C4H4O2 2-Oxetanone, 4-methylene- 7.001 8.000 -0.999
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.888 9.879 -0.991
C6H12 hex-1-ene 10.661 11.650 -0.990
SO2 Sulfur dioxide 2.902 3.882 -0.980
CH3CH2COOH Propanoic Acid 5.983 6.960 -0.977
NH2CH2CH2CH3 1-Propanamine 6.731 7.700 -0.968
NO2 Nitrogen dioxide 1.943 2.910 -0.967
C6H10 1-Hexyne 9.936 10.900 -0.964
C5H8O Cyclopentanone 8.299 9.250 -0.950
SeF6 Selenium hexafluoride 4.372 5.320 -0.948
C4H6O2 2,3-Butanedione 7.255 8.201 -0.946
C10H22 Decane 18.155 19.100 -0.945
C5H10 2-Pentene, (E)- 8.907 9.839 -0.933
NF3 Nitrogen trifluoride 1.884 2.810 -0.926
C2N2 Cyanogen 4.090 5.015 -0.925
C4H2 Diacetylene 5.896 6.811 -0.915
CH3CCCH3 2-Butyne 6.599 7.480 -0.881
CHOCHCHCH3 2-Butenal 7.640 8.500 -0.860
N2O Nitrous oxide 2.152 2.998 -0.846
C5H12O Propane, 1-ethoxy- 9.838 10.680 -0.841
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.216 8.049 -0.834
SiF4 Silicon tetrafluoride 2.502 3.319 -0.817
CHONH2 formamide 3.287 4.080 -0.793
CHONH2 formamide 3.287 4.080 -0.793
CH3CF3 Ethane, 1,1,1-trifluoro- 3.610 4.400 -0.790
Si2H6 disilane 8.627 9.410 -0.783
GeF4 Germanium tetrafluoride 3.267 4.050 -0.783
C4H8O2 Ethyl acetate 7.859 8.620 -0.761
C3H7ONO Propyl nitrite 7.746 8.500 -0.754
PF5 Phosphorus pentafluoride 2.904 3.650 -0.746
NH3 Ammonia 1.363 2.103 -0.740
SiH4 Silane 4.050 4.777 -0.727
C4H10O 1-Butanol 7.846 8.570 -0.724
CH2CCH2 allene 4.977 5.690 -0.713
C3H7OC3H7 di-n-propyl ether 11.518 12.219 -0.702
HCN Hydrogen cyanide 1.903 2.593 -0.690
C4H10O 2-Butanol, (.+/-.)- 7.879 8.570 -0.690
H2O Water 0.814 1.501 -0.687
CH3OH Methyl alcohol 2.523 3.210 -0.686
C3H7ONO Propyl nitrite 7.818 8.500 -0.682
C4H5N (E)-2-Butenenitrile 7.529 8.201 -0.672
CH3CHCHCH3 2-Butene, (E)- 7.211 7.880 -0.669
CH3NH2 methyl amine 3.108 3.754 -0.645
PH3 Phosphine 3.595 4.237 -0.641
BF3 Borane, trifluoro- 1.789 2.420 -0.631
C5H9N Propanenitrile, 2,2-dimethyl- 8.973 9.591 -0.618
O2 Oxygen diatomic 0.951 1.562 -0.611
C3H7OC3H7 di-n-propyl ether 11.614 12.219 -0.606
F2 Fluorine diatomic 0.626 1.160 -0.535
CH3F Methyl fluoride 2.005 2.540 -0.535
C2H6 Ethane 3.712 4.226 -0.514
FCN Cyanogen fluoride 2.059 2.550 -0.491
C24H12 Coronene 42.049 42.499 -0.450
C2H6 Ethane 3.797 4.226 -0.430
HF Hydrogen fluoride 0.372 0.800 -0.428
N2 Nitrogen diatomic 1.299 1.710 -0.411
CO Carbon monoxide 1.543 1.953 -0.410
C3H8 Propane 5.584 5.921 -0.337
Ne Neon atom 0.083 0.381 -0.298
B3N3H6 borazine 8.490 8.000 0.490
Be Beryllium atom 6.267 5.600 0.667
C10H8 Azulene 17.120 15.520 1.600
CaO Calcium monoxide 6.288 2.841 3.448
MgO magnesium oxide 6.449 1.750 4.699