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Comparison of polarizabilities for PBE1PBE/6-31G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.022    
C60 Buckminsterfullerene 69.000 79.000 -10.000
C16H10 Pyrene 25.018 29.720 -4.702
SiH3Cl chlorosilane 4.456 9.113 -4.658
ClF3 Chlorine trifluoride 2.975 7.483 -4.509
ClF3 Chlorine trifluoride 3.508 7.483 -3.975
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.045 17.886 -3.841
C24H12 Coronene 38.943 42.499 -3.556
PBr3 Phosphorus tribromide 10.954 14.380 -3.425
(CH3)3CC(CH3)3 tetramethylbutane 12.432 15.610 -3.178
CSe2 Carbon diselenide 8.324 11.269 -2.946
C10H22 Decane 16.182 19.100 -2.917
AsCl3 Arsenous trichloride 8.474 11.370 -2.897
C10H8 naphthalene 14.531 17.400 -2.869
CH2CHCHCH2 1,3-Butadiene 6.054 8.881 -2.827
C9H20 Nonane 14.551 17.370 -2.819
BCl3 Borane, trichloro- 5.926 8.700 -2.774
CCl4 Carbon tetrachloride 7.317 10.002 -2.685
C6H15N triethylamine 10.761 13.380 -2.618
Cl2CS Thiophosgene 6.961 9.573 -2.612
CS2 Carbon disulfide 6.224 8.749 -2.525
As4 Arsenic tetramer 14.812 17.293 -2.482
C6H5CHO benzaldehyde 10.333 12.800 -2.468
CH2Br2 dibromomethane 6.309 8.680 -2.371
BBr3 Boron tribromide 8.986 11.351 -2.365
HCCCl Chloroacetylene 3.705 6.070 -2.365
CH2Cl2 Methylene chloride 4.308 6.659 -2.351
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.053 8.401 -2.348
CHCl3 Chloroform 5.787 8.129 -2.343
C6H4Cl2 1,3-dichlorobenzene 11.448 13.729 -2.282
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.850 8.000 -2.151
C6H12 hex-1-ene 9.508 11.650 -2.142
Si2H6 disilane 7.349 9.410 -2.060
BeH2 beryllium dihydride 2.304 4.340 -2.036
C2H6O2S Dimethyl sulfone 6.377 8.401 -2.023
C3H7OC3H7 di-n-propyl ether 10.217 12.219 -2.002
CH3SCH3 Dimethyl sulfide 5.587 7.550 -1.963
Cl2 Chlorine diatomic 2.667 4.610 -1.943
C4H5N Pyrrole 6.000 7.940 -1.940
C6H6 Benzene 8.028 9.959 -1.931
C3H7OC3H7 di-n-propyl ether 10.313 12.219 -1.907
C2H4S Thiirane 5.037 6.910 -1.873
CH3CH2SH ethanethiol 5.507 7.380 -1.873
C5H10O 3-Pentanone 8.058 9.930 -1.872
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.639 6.499 -1.860
CH3CH2SH ethanethiol 5.544 7.380 -1.836
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.672 6.499 -1.827
CH3CH2CH2CN Butanenitrile 6.588 8.400 -1.812
CHCCH2CH3 1-Butyne 5.602 7.410 -1.808
CF2Cl2 difluorodichloromethane 4.565 6.370 -1.806
CH2ClCH2OH 2-Chloroethanol 5.088 6.880 -1.792
P Phosphorus atom 1.840 3.630 -1.790
C4H4O Furan 5.452 7.230 -1.778
C4H10O Methyl propyl ether 7.083 8.860 -1.777
NH2CH2CH2CH3 1-Propanamine 5.939 7.700 -1.761
CH3SOCH3 Dimethyl sulfoxide 6.211 7.969 -1.758
Br2 Bromine diatomic 4.685 6.431 -1.746
C5H8O Cyclopentanone 7.509 9.250 -1.741
BrCN Cyanogen bromide 4.107 5.824 -1.716
CH3Br methyl bromide 3.913 5.610 -1.697
C2H5Br Ethyl bromide 5.594 7.280 -1.686
H2Se Hydrogen selenide 3.089 4.770 -1.681
C3H4N2 1H-Imidazole 5.444 7.090 -1.646
CH2CHCHO Acrolein 4.792 6.379 -1.587
CH3CCH propyne 3.970 5.550 -1.580
C4H10O 1-Butanol 7.000 8.570 -1.569
CH2CHCH2CH3 1-Butene 6.266 7.830 -1.564
CH3CH2COOH Propanoic Acid 5.405 6.960 -1.555
C4H2 Diacetylene 5.269 6.811 -1.542
C4H8O2 Ethyl acetate 7.089 8.620 -1.530
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.536 8.049 -1.513
CH3CH2CH2CH3 Butane 6.516 8.020 -1.503
C3H7ONO Propyl nitrite 6.998 8.500 -1.502
AsH3 Arsine 3.985 5.468 -1.483
CF3Br Bromotrifluoromethane 4.168 5.650 -1.482
H2S Hydrogen sulfide 2.164 3.631 -1.467
CH3Cl Methyl chloride 2.956 4.416 -1.460
CH2CHCHO Acrolein 4.942 6.379 -1.437
OCS Carbonyl sulfide 3.662 5.090 -1.428
CF3Cl Methane, chlorotrifluoro- 3.222 4.650 -1.428
SiH4 Silane 3.352 4.777 -1.425
HBr hydrogen bromide 2.220 3.616 -1.395
CH2CO Ketene 3.026 4.400 -1.374
CH2CHCH3 Propene 4.645 5.990 -1.345
HCOOC2H5 Ethyl formate 5.535 6.880 -1.345
CH3CH2CHO Propanal 5.008 6.350 -1.342
C2H2 Acetylene 2.156 3.487 -1.331
CH3SH Methanethiol 3.877 5.186 -1.309
SeF6 Selenium hexafluoride 4.037 5.320 -1.282
C3H6O3 1,3,5-Trioxane 5.740 7.020 -1.279
C3H6 Cyclopropane 4.371 5.640 -1.269
CH3COCH3 Acetone 5.002 6.270 -1.267
C2H5CN ethyl cyanide 4.976 6.240 -1.264
HCl Hydrogen chloride 1.254 2.515 -1.261
CH3OCH3 Dimethyl ether 3.906 5.160 -1.254
C3H7OH 1-Propanol 5.419 6.670 -1.251
N2H4 Hydrazine 2.211 3.460 -1.249
C2H4 Ethylene 2.946 4.188 -1.242
CH3CH2OH Ethanol 3.889 5.112 -1.224
PH3 Phosphine 3.051 4.237 -1.185
CH2CCH2 allene 4.511 5.690 -1.179
CHONH2 formamide 2.914 4.080 -1.166
CHONH2 formamide 2.914 4.080 -1.165
C2N2 Cyanogen 3.854 5.015 -1.160
O3 Ozone 1.930 3.079 -1.149
CF3CHF2 pentafluoroethane 3.489 4.623 -1.135
CH3NO2 Methane, nitro- 3.666 4.800 -1.133
C2H4O Ethylene oxide 3.360 4.431 -1.071
SO2 Sulfur dioxide 2.849 3.882 -1.033
SF6 Sulfur Hexafluoride 3.487 4.490 -1.003
SO3 Sulfur trioxide 3.302 4.297 -0.996
C3H8 Propane 4.950 5.921 -0.972
CH3NH2 methyl amine 2.802 3.754 -0.951
B2H6 Diborane 4.167 5.115 -0.949
NO2 Nitrogen dioxide 1.974 2.910 -0.936
F2SO Thionyl Fluoride 2.992 3.927 -0.935
HCOOH Formic acid 2.395 3.319 -0.925
C3F6 hexafluoropropene 4.935 5.838 -0.904
C2H6 Ethane 3.323 4.226 -0.903
CH3OH Methyl alcohol 2.311 3.210 -0.899
GeF4 Germanium tetrafluoride 3.156 4.050 -0.894
NH3 Ammonia 1.210 2.103 -0.893
HCOOH Formic acid 2.440 3.319 -0.880
CH3CN Acetonitrile 3.402 4.280 -0.877
N2O Nitrous oxide 2.122 2.998 -0.876
NF3 Nitrogen trifluoride 1.942 2.810 -0.867
HCN Hydrogen cyanide 1.748 2.593 -0.845
H2CO Formaldehyde 1.935 2.770 -0.835
CHF3 Methane, trifluoro- 1.968 2.801 -0.833
C2H6 Ethane 3.395 4.226 -0.831
CH2F2 Methane, difluoro- 1.934 2.761 -0.827
CH3CHO Acetaldehyde 3.510 4.278 -0.768
BF3 Borane, trifluoro- 1.674 2.420 -0.746
H2O Water 0.757 1.501 -0.744
PF5 Phosphorus pentafluoride 2.933 3.650 -0.717
CO2 Carbon dioxide 1.844 2.507 -0.664
CH3F Methyl fluoride 1.892 2.540 -0.648
CH4 Methane 1.833 2.448 -0.615
O2 Oxygen diatomic 0.964 1.562 -0.598
GeH4 Germane 4.195 4.770 -0.575
NO Nitric oxide 1.127 1.698 -0.571
CO Carbon monoxide 1.416 1.953 -0.538
O2 Oxygen diatomic 1.033 1.562 -0.528
N2 Nitrogen diatomic 1.269 1.710 -0.441
H2 Hydrogen diatomic 0.376 0.787 -0.412
F2 Fluorine diatomic 0.774 1.160 -0.386
HF Hydrogen fluoride 0.424 0.800 -0.376
N2 Nitrogen diatomic 2.022 1.710 0.312
C10H8 Azulene 15.956 15.520 0.436
K Potassium atom 51.910 43.400 8.510
CaO Calcium monoxide 12.486 2.841 9.646