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Comparison of polarizabilities for PBE1PBE/6-31G(2df,p)

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.380    
C60 Buckminsterfullerene 71.303 79.000 -7.697
ClF3 Chlorine trifluoride 3.326 7.483 -4.157
SiH3Cl chlorosilane 5.117 9.113 -3.996
C16H10 Pyrene 25.900 29.720 -3.820
ClF3 Chlorine trifluoride 3.853 7.483 -3.631
(CH3)3CC(CH3)3 tetramethylbutane 12.881 15.610 -2.729
CH2CHCHCH2 1,3-Butadiene 6.395 8.881 -2.485
C10H22 Decane 16.740 19.100 -2.360
C24H12 Coronene 40.163 42.499 -2.337
C9H20 Nonane 15.053 17.370 -2.317
C10H8 naphthalene 15.165 17.400 -2.234
C6H15N triethylamine 11.176 13.380 -2.203
As4 Arsenic tetramer 15.228 17.293 -2.065
PBr3 Phosphorus tribromide 12.408 14.380 -1.972
C6H5CHO benzaldehyde 10.842 12.800 -1.958
AsCl3 Arsenous trichloride 9.422 11.370 -1.949
BCl3 Borane, trichloro- 6.756 8.700 -1.944
CS2 Carbon disulfide 6.806 8.749 -1.943
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.954 17.886 -1.932
CSe2 Carbon diselenide 9.374 11.269 -1.896
HCCCl Chloroacetylene 4.255 6.070 -1.814
BeH2 beryllium dihydride 2.568 4.340 -1.772
Cl2CS Thiophosgene 7.808 9.573 -1.765
C6H12 hex-1-ene 9.898 11.650 -1.752
C2H6O2S Dimethyl sulfone 6.655 8.401 -1.745
CH2Cl2 Methylene chloride 5.037 6.659 -1.622
C3H7OC3H7 di-n-propyl ether 10.623 12.219 -1.596
C4H5N Pyrrole 6.368 7.940 -1.572
CH3SCH3 Dimethyl sulfide 5.999 7.550 -1.551
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.873 8.401 -1.528
C5H10O 3-Pentanone 8.404 9.930 -1.526
CCl4 Carbon tetrachloride 8.487 10.002 -1.515
CH3CH2CH2CN Butanenitrile 6.891 8.400 -1.509
C2H4S Thiirane 5.407 6.910 -1.503
NH2CH2CH2CH3 1-Propanamine 6.197 7.700 -1.503
C6H6 Benzene 8.460 9.959 -1.499
C3H7OC3H7 di-n-propyl ether 10.727 12.219 -1.493
CHCCH2CH3 1-Butyne 5.932 7.410 -1.477
Si2H6 disilane 7.944 9.410 -1.466
C5H8O Cyclopentanone 7.790 9.250 -1.459
C4H10O Methyl propyl ether 7.407 8.860 -1.453
CH3SOCH3 Dimethyl sulfoxide 6.524 7.969 -1.446
CH3CH2SH ethanethiol 5.936 7.380 -1.444
C4H4O Furan 5.790 7.230 -1.440
CH3CH2SH ethanethiol 5.962 7.380 -1.418
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.585 8.000 -1.415
CHCl3 Chloroform 6.751 8.129 -1.378
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.150 6.499 -1.350
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.180 6.499 -1.319
C3H4N2 1H-Imidazole 5.771 7.090 -1.319
CH2Br2 dibromomethane 7.368 8.680 -1.312
C6H4Cl2 1,3-dichlorobenzene 12.436 13.729 -1.293
CH2CHCHO Acrolein 5.095 6.379 -1.284
CH3CCH propyne 4.271 5.550 -1.279
CH2CHCH2CH3 1-Butene 6.558 7.830 -1.273
CH3CH2CH2CH3 Butane 6.753 8.020 -1.266
CH2ClCH2OH 2-Chloroethanol 5.615 6.880 -1.266
C4H10O 1-Butanol 7.315 8.570 -1.255
CH3CH2COOH Propanoic Acid 5.716 6.960 -1.244
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.831 8.049 -1.218
Cl2 Chlorine diatomic 3.402 4.610 -1.208
P Phosphorus atom 2.455 3.630 -1.175
C3H7ONO Propyl nitrite 7.330 8.500 -1.170
C4H8O2 Ethyl acetate 7.454 8.620 -1.166
CH2CHCHO Acrolein 5.242 6.379 -1.137
CH2CO Ketene 3.283 4.400 -1.117
BrCN Cyanogen bromide 4.709 5.824 -1.115
CH3CH2CHO Propanal 5.252 6.350 -1.098
C4H2 Diacetylene 5.716 6.811 -1.094
CH2CHCH3 Propene 4.896 5.990 -1.094
C3H6 Cyclopropane 4.556 5.640 -1.084
BBr3 Boron tribromide 10.271 11.351 -1.080
C2H2 Acetylene 2.428 3.487 -1.059
C2H5Br Ethyl bromide 6.236 7.280 -1.044
H2S Hydrogen sulfide 2.595 3.631 -1.035
CH3Br methyl bromide 4.578 5.610 -1.032
HCOOC2H5 Ethyl formate 5.849 6.880 -1.032
CH3COCH3 Acetone 5.244 6.270 -1.026
CF2Cl2 difluorodichloromethane 5.349 6.370 -1.021
C2H4 Ethylene 3.170 4.188 -1.017
OCS Carbonyl sulfide 4.075 5.090 -1.016
CH3OCH3 Dimethyl ether 4.145 5.160 -1.015
N2H4 Hydrazine 2.446 3.460 -1.014
CH3Cl Methyl chloride 3.406 4.416 -1.010
C2H5CN ethyl cyanide 5.235 6.240 -1.005
CH3CH2OH Ethanol 4.111 5.112 -1.002
SiH4 Silane 3.786 4.777 -0.991
C3H7OH 1-Propanol 5.684 6.670 -0.985
H2Se Hydrogen selenide 3.785 4.770 -0.985
SeF6 Selenium hexafluoride 4.338 5.320 -0.981
O3 Ozone 2.123 3.079 -0.957
AsH3 Arsine 4.542 5.468 -0.926
C3H6O3 1,3,5-Trioxane 6.109 7.020 -0.911
CHONH2 formamide 3.172 4.080 -0.908
CHONH2 formamide 3.172 4.080 -0.908
C2N2 Cyanogen 4.108 5.015 -0.907
CH3SH Methanethiol 4.286 5.186 -0.901
C2H4O Ethylene oxide 3.543 4.431 -0.888
CH3NO2 Methane, nitro- 3.918 4.800 -0.882
CH2CCH2 allene 4.817 5.690 -0.873
CF3Cl Methane, chlorotrifluoro- 3.797 4.650 -0.853
SO2 Sulfur dioxide 3.052 3.882 -0.830
SO3 Sulfur trioxide 3.486 4.297 -0.812
HCl Hydrogen chloride 1.716 2.515 -0.799
C3H8 Propane 5.139 5.921 -0.783
PH3 Phosphine 3.456 4.237 -0.780
B2H6 Diborane 4.342 5.115 -0.773
CF3Br Bromotrifluoromethane 4.880 5.650 -0.771
CH3NH2 methyl amine 2.991 3.754 -0.763
NO2 Nitrogen dioxide 2.177 2.910 -0.733
C2H6 Ethane 3.498 4.226 -0.729
NH3 Ammonia 1.392 2.103 -0.710
CH3OH Methyl alcohol 2.504 3.210 -0.706
HCOOH Formic acid 2.615 3.319 -0.705
Br2 Bromine diatomic 5.744 6.431 -0.688
C2H6 Ethane 3.546 4.226 -0.681
CF3CHF2 pentafluoroethane 3.952 4.623 -0.671
H2CO Formaldehyde 2.099 2.770 -0.671
F2SO Thionyl Fluoride 3.258 3.927 -0.669
N2O Nitrous oxide 2.330 2.998 -0.668
HBr hydrogen bromide 2.948 3.616 -0.668
HCOOH Formic acid 2.661 3.319 -0.658
HCN Hydrogen cyanide 1.935 2.593 -0.658
CH3CN Acetonitrile 3.627 4.280 -0.653
SF6 Sulfur Hexafluoride 3.839 4.490 -0.651
NF3 Nitrogen trifluoride 2.206 2.810 -0.603
CH2F2 Methane, difluoro- 2.178 2.761 -0.582
H2O Water 0.929 1.501 -0.572
CH3CHO Acetaldehyde 3.710 4.278 -0.568
GeF4 Germanium tetrafluoride 3.513 4.050 -0.537
CHF3 Methane, trifluoro- 2.266 2.801 -0.535
CH4 Methane 1.961 2.448 -0.487
CH3F Methyl fluoride 2.078 2.540 -0.462
BF3 Borane, trifluoro- 1.963 2.420 -0.456
CO2 Carbon dioxide 2.057 2.507 -0.450
O2 Oxygen diatomic 1.129 1.562 -0.433
NO Nitric oxide 1.282 1.698 -0.416
H2 Hydrogen diatomic 0.376 0.787 -0.412
CO Carbon monoxide 1.547 1.953 -0.406
O2 Oxygen diatomic 1.189 1.562 -0.373
C3F6 hexafluoropropene 5.489 5.838 -0.349
PF5 Phosphorus pentafluoride 3.303 3.650 -0.347
N2 Nitrogen diatomic 1.402 1.710 -0.308
HF Hydrogen fluoride 0.562 0.800 -0.238
F2 Fluorine diatomic 0.954 1.160 -0.206
H2+ Hydrogen cation 0.308 0.469 -0.161
GeH4 Germane 4.678 4.770 -0.092
N2 Nitrogen diatomic 2.229 1.710 0.519
C10H8 Azulene 16.578 15.520 1.058
K Potassium atom 51.237 43.400 7.837
CaO Calcium monoxide 11.096 2.841 8.255