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Comparison of polarizabilities for LSDA/3-21G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.704    
PBr3 Phosphorus tribromide 10.088 14.380 -4.292
CH2ClCH2CH3 Propane, 1-chloro- 5.983 10.000 -4.017
CH2ClCH2CH3 Propane, 1-chloro- 6.042 10.000 -3.958
TiCl4 Titanium tetrachloride 11.044 15.001 -3.957
(CH3)3CC(CH3)3 tetramethylbutane 12.060 15.610 -3.550
CSe2 Carbon diselenide 7.782 11.269 -3.488
PCl3 Phosphorus trichloride 7.377 10.634 -3.257
AsCl3 Arsenous trichloride 8.234 11.370 -3.136
SiCl4 Silane, tetrachloro- 8.161 11.269 -3.109
GeCl4 Germanium Tetrachloride 9.433 12.490 -3.057
C5H11Cl Pentane, 1-chloro- 9.211 12.000 -2.789
BCl3 Borane, trichloro- 5.938 8.700 -2.762
C6H4Cl2 1,3-dichlorobenzene 10.979 13.729 -2.750
C2H3Br vinyl bromide 4.913 7.590 -2.677
C6H5F Fluorobenzene 7.543 10.200 -2.657
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.766 8.401 -2.634
HCCCl Chloroacetylene 3.447 6.070 -2.623
C5H12 Propane, 2,2-dimethyl- 7.726 10.240 -2.513
C6H12 hex-1-ene 9.172 11.650 -2.479
C4H5N Pyrrole 5.521 7.940 -2.418
Br2 Bromine diatomic 4.025 6.431 -2.406
C6H10 1-Hexyne 8.511 10.900 -2.389
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.571 9.879 -2.309
C5H10 2-Pentene, (E)- 7.671 9.839 -2.168
C2H4S Thiirane 4.778 6.910 -2.132
BrCN Cyanogen bromide 3.695 5.824 -2.129
CH3CH2SH ethanethiol 5.264 7.380 -2.115
C5H12O Propane, 1-ethoxy- 8.566 10.680 -2.114
Cl2 Chlorine diatomic 2.523 4.610 -2.087
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.454 6.499 -2.045
C4H6O2 2,3-Butanedione 6.180 8.201 -2.020
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.486 6.499 -2.014
C5H10 Cyclopentane 7.190 9.170 -1.980
Si2H6 disilane 7.439 9.410 -1.970
C4H2 Diacetylene 4.841 6.811 -1.970
SeF6 Selenium hexafluoride 3.365 5.320 -1.955
CHOCHCHCH3 2-Butenal 6.563 8.500 -1.937
SF6 Sulfur Hexafluoride 2.566 4.490 -1.924
H2Se Hydrogen selenide 2.846 4.770 -1.924
C4H6O2 2,3-Butanedione 6.280 8.201 -1.920
PF3 Phosphorus trifluoride 2.495 4.414 -1.919
C4H6O2 2,3-Butanedione 6.282 8.201 -1.919
C5H9N Propanenitrile, 2,2-dimethyl- 7.689 9.591 -1.902
BeH2 beryllium dihydride 2.481 4.340 -1.859
C4H4O2 2-Oxetanone, 4-methylene- 6.160 8.000 -1.841
C4H10O 2-Butanol, (.+/-.)- 6.757 8.570 -1.813
CH3CCCH3 2-Butyne 5.715 7.480 -1.766
OCS Carbonyl sulfide 3.338 5.090 -1.753
C4H5N (E)-2-Butenenitrile 6.478 8.201 -1.723
CH2CO Ketene 2.707 4.400 -1.693
HBr hydrogen bromide 1.924 3.616 -1.692
CH3CHCHCH3 2-Butene, (E)- 6.192 7.880 -1.688
C3H7ONO Propyl nitrite 6.844 8.500 -1.656
C2N2 Cyanogen 3.417 5.015 -1.598
H2S Hydrogen sulfide 2.052 3.631 -1.578
Xe Xenon atom 2.449 4.005 -1.556
CH2FCl fluorochloromethane 2.959 4.509 -1.550
C3H7ONO Propyl nitrite 7.005 8.500 -1.495
CH2CCH2 allene 4.206 5.690 -1.484
O3 Ozone 1.607 3.079 -1.472
SO2 Sulfur dioxide 2.447 3.882 -1.435
CH3CF3 Ethane, 1,1,1-trifluoro- 3.005 4.400 -1.394
SiH4 Silane 3.403 4.777 -1.374
PF5 Phosphorus pentafluoride 2.291 3.650 -1.359
NO2 Nitrogen dioxide 1.588 2.910 -1.323
HCl Hydrogen chloride 1.200 2.515 -1.315
GeF4 Germanium tetrafluoride 2.789 4.050 -1.261
SiF4 Silicon tetrafluoride 2.070 3.319 -1.249
N2O Nitrous oxide 1.753 2.998 -1.245
PH3 Phosphine 3.013 4.237 -1.223
NH3 Ammonia 0.923 2.103 -1.179
C3H8 Propane 4.775 5.921 -1.147
NF3 Nitrogen trifluoride 1.701 2.810 -1.109
BF3 Borane, trifluoro- 1.422 2.420 -0.998
H2O Water 0.640 1.501 -0.861
FCN Cyanogen fluoride 1.690 2.550 -0.860
O2 Oxygen diatomic 0.768 1.562 -0.794
CH3F Methyl fluoride 1.759 2.540 -0.781
F2 Fluorine diatomic 0.451 1.160 -0.709
CO Carbon monoxide 1.260 1.953 -0.693
N2 Nitrogen diatomic 1.029 1.710 -0.681
B3N3H6 borazine 7.345 8.000 -0.656
HF Hydrogen fluoride 0.261 0.800 -0.539
Be Beryllium atom 5.897 5.600 0.297
MgO magnesium oxide 6.446 1.750 4.696
CaO Calcium monoxide 11.260 2.841 8.419