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Comparison of polarizabilities for PBEPBEultrafine/3-21G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.800    
C60 Buckminsterfullerene 67.422 79.000 -11.578
SiH3Cl chlorosilane 4.497 9.113 -4.617
ClF3 Chlorine trifluoride 3.173 7.483 -4.311
ClF3 Chlorine trifluoride 3.301 7.483 -4.183
CSe2 Carbon diselenide 7.110 11.269 -4.160
CH2Br2 dibromomethane 4.886 8.680 -3.794
(CH3)3CC(CH3)3 tetramethylbutane 12.124 15.610 -3.486
Xe Xenon atom 0.545 4.005 -3.460
C10H8 naphthalene 14.011 17.400 -3.389
Br2 Bromine diatomic 3.082 6.431 -3.350
C10H22 Decane 15.915 19.100 -3.185
BCl3 Borane, trichloro- 5.524 8.700 -3.176
C9H20 Nonane 14.295 17.370 -3.075
CS2 Carbon disulfide 5.709 8.749 -3.040
C6H5CHO benzaldehyde 9.889 12.800 -2.911
C6H4Cl2 1,3-dichlorobenzene 10.882 13.729 -2.847
HCCCl Chloroacetylene 3.240 6.070 -2.830
CCl4 Carbon tetrachloride 7.284 10.002 -2.719
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.743 8.401 -2.657
BrCN Cyanogen bromide 3.172 5.824 -2.652
AsCl3 Arsenous trichloride 8.762 11.370 -2.609
CH3Br methyl bromide 3.018 5.610 -2.592
CH2Cl2 Methylene chloride 4.078 6.659 -2.581
C2H5Br Ethyl bromide 4.737 7.280 -2.543
CHCl3 Chloroform 5.643 8.129 -2.486
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.522 8.000 -2.479
CF3Br Bromotrifluoromethane 3.197 5.650 -2.453
HBr hydrogen bromide 1.171 3.616 -2.445
C6H12 hex-1-ene 9.241 11.650 -2.409
H2Se Hydrogen selenide 2.364 4.770 -2.406
C6H6 Benzene 7.603 9.959 -2.357
C4H5N Pyrrole 5.597 7.940 -2.343
Cl2 Chlorine diatomic 2.417 4.610 -2.193
N2O4 Dinitrogen tetroxide 4.356 6.495 -2.139
C4H4O Furan 5.102 7.230 -2.128
CH3SCH3 Dimethyl sulfide 5.422 7.550 -2.128
C5H10O 3-Pentanone 7.802 9.930 -2.128
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.418 6.499 -2.081
CH3CH2CH2CN Butanenitrile 6.325 8.400 -2.075
CHCCH2CH3 1-Butyne 5.335 7.410 -2.075
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.432 6.499 -2.068
CH3CH2SH ethanethiol 5.320 7.380 -2.060
C2H4S Thiirane 4.855 6.910 -2.055
P Phosphorus atom 1.585 3.630 -2.045
CF2Cl2 difluorodichloromethane 4.327 6.370 -2.043
CH3CH2SH ethanethiol 5.342 7.380 -2.037
C3H4N2 1H-Imidazole 5.092 7.090 -1.997
CH2ClCH2OH 2-Chloroethanol 4.902 6.880 -1.979
C5H8O Cyclopentanone 7.299 9.250 -1.950
NH2CH2CH2CH3 1-Propanamine 5.753 7.700 -1.946
C4H2 Diacetylene 4.889 6.811 -1.921
AsH3 Arsine 3.572 5.468 -1.896
CH2CHCHO Acrolein 4.504 6.379 -1.875
C4H10O Methyl propyl ether 6.995 8.860 -1.865
Si2H6 disilane 7.549 9.410 -1.861
OCS Carbonyl sulfide 3.261 5.090 -1.829
CH3CCH propyne 3.723 5.550 -1.827
CH2CHCH2CH3 1-Butene 6.020 7.830 -1.810
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.257 8.049 -1.792
CF3Cl Methane, chlorotrifluoro- 2.874 4.650 -1.776
CH2CHCHO Acrolein 4.637 6.379 -1.743
CH3CH2CH2CH3 Butane 6.331 8.020 -1.689
CH3Cl Methyl chloride 2.727 4.416 -1.689
H2S Hydrogen sulfide 1.955 3.631 -1.675
CH2CO Ketene 2.737 4.400 -1.663
C4H8O2 Ethyl acetate 6.967 8.620 -1.653
SeF6 Selenium hexafluoride 3.730 5.320 -1.590
C2H2 Acetylene 1.906 3.487 -1.581
HCl Hydrogen chloride 0.943 2.515 -1.571
CF3CHF2 pentafluoroethane 3.056 4.623 -1.567
CH2CHCH3 Propene 4.422 5.990 -1.567
CH3CH2CHO Propanal 4.786 6.350 -1.564
C2N2 Cyanogen 3.484 5.015 -1.530
C2H5CN ethyl cyanide 4.727 6.240 -1.513
HCOOC2H5 Ethyl formate 5.381 6.880 -1.499
CH3SH Methanethiol 3.694 5.186 -1.493
CH3COCH3 Acetone 4.801 6.270 -1.469
CH3SOCH3 Dimethyl sulfoxide 6.502 7.969 -1.467
CH2CCH2 allene 4.226 5.690 -1.464
C3H6 Cyclopropane 4.184 5.640 -1.456
C2H4 Ethylene 2.741 4.188 -1.446
C3F6 hexafluoropropene 4.418 5.838 -1.420
O3 Ozone 1.661 3.079 -1.419
N2H4 Hydrazine 2.043 3.460 -1.417
GeF4 Germanium tetrafluoride 2.655 4.050 -1.395
SiH4 Silane 3.394 4.777 -1.383
CH3NO2 Methane, nitro- 3.418 4.800 -1.382
C3H6O3 1,3,5-Trioxane 5.639 7.020 -1.381
C3H7OH 1-Propanol 5.291 6.670 -1.378
As4 Arsenic tetramer 15.917 17.293 -1.376
C2H6O2S Dimethyl sulfone 7.033 8.401 -1.368
CH3OCH3 Dimethyl ether 3.825 5.160 -1.335
CH3CH2OH Ethanol 3.794 5.112 -1.319
NO2 Nitrogen dioxide 1.641 2.910 -1.269
N2O Nitrous oxide 1.787 2.998 -1.211
C2H4O Ethylene oxide 3.246 4.431 -1.185
PH3 Phosphine 3.061 4.237 -1.176
SO2 Sulfur dioxide 2.708 3.882 -1.175
CHF3 Methane, trifluoro- 1.652 2.801 -1.148
C3H8 Propane 4.786 5.921 -1.135
GeH4 Germane 3.639 4.770 -1.131
HCOOH Formic acid 2.196 3.319 -1.123
CH3CN Acetonitrile 3.176 4.280 -1.104
CH3NH2 methyl amine 2.667 3.754 -1.087
NH3 Ammonia 1.023 2.103 -1.079
HCOOH Formic acid 2.256 3.319 -1.064
HCN Hydrogen cyanide 1.550 2.593 -1.044
CH2F2 Methane, difluoro- 1.723 2.761 -1.038
NF3 Nitrogen trifluoride 1.798 2.810 -1.011
H2CO Formaldehyde 1.765 2.770 -1.004
B2H6 Diborane 4.130 5.115 -0.986
CH3OH Methyl alcohol 2.229 3.210 -0.981
C2H6 Ethane 3.263 4.226 -0.963
BF3 Borane, trifluoro- 1.462 2.420 -0.957
CH3CHO Acetaldehyde 3.334 4.278 -0.944
CO2 Carbon dioxide 1.588 2.507 -0.920
SF6 Sulfur Hexafluoride 3.592 4.490 -0.898
PF5 Phosphorus pentafluoride 2.785 3.650 -0.865
H2O Water 0.657 1.501 -0.845
NO Nitric oxide 0.894 1.698 -0.804
CH3F Methyl fluoride 1.757 2.540 -0.783
O2 Oxygen diatomic 0.791 1.562 -0.771
SO3 Sulfur trioxide 3.578 4.297 -0.719
CH4 Methane 1.736 2.448 -0.712
F2 Fluorine diatomic 0.472 1.160 -0.688
CO Carbon monoxide 1.270 1.953 -0.683
N2 Nitrogen diatomic 1.039 1.710 -0.671
HF Hydrogen fluoride 0.269 0.800 -0.532
Ne Neon atom 0.018 0.381 -0.363
C10H8 Azulene 15.342 15.520 -0.178
N2 Nitrogen diatomic 4.500 1.710 2.790
K Potassium atom 47.375 43.400 3.975
CaO Calcium monoxide 12.984 2.841 10.143