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Comparison of polarizabilities for PBE1PBE/6-311G**

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.541    
C60 Buckminsterfullerene 72.935 79.000 -6.064
ClF3 Chlorine trifluoride 2.927 7.483 -4.556
SiH3Cl chlorosilane 4.962 9.113 -4.152
ClF3 Chlorine trifluoride 3.523 7.483 -3.960
PBr3 Phosphorus tribromide 10.821 14.380 -3.559
C16H10 Pyrene 26.483 29.720 -3.237
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.087 17.886 -2.799
AsCl3 Arsenous trichloride 8.728 11.370 -2.642
CH2Br2 dibromomethane 6.088 8.680 -2.592
CS2 Carbon disulfide 6.222 8.749 -2.527
CSe2 Carbon diselenide 8.762 11.269 -2.507
CCl4 Carbon tetrachloride 7.529 10.002 -2.473
Cl2CS Thiophosgene 7.139 9.573 -2.434
BCl3 Borane, trichloro- 6.306 8.700 -2.394
BBr3 Boron tribromide 8.984 11.351 -2.367
CH2CHCHCH2 1,3-Butadiene 6.637 8.881 -2.243
Br2 Bromine diatomic 4.219 6.431 -2.213
CH2Cl2 Methylene chloride 4.449 6.659 -2.210
CHCl3 Chloroform 5.965 8.129 -2.165
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.248 8.401 -2.152
HCCCl Chloroacetylene 3.950 6.070 -2.120
Cl2 Chlorine diatomic 2.583 4.610 -2.027
(CH3)3CC(CH3)3 tetramethylbutane 13.688 15.610 -1.922
P Phosphorus atom 1.736 3.630 -1.894
CF2Cl2 difluorodichloromethane 4.512 6.370 -1.858
C10H8 naphthalene 15.557 17.400 -1.843
BrCN Cyanogen bromide 3.995 5.824 -1.828
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.197 8.000 -1.804
C6H5CHO benzaldehyde 11.008 12.800 -1.793
CH3Br methyl bromide 3.838 5.610 -1.772
CF3Br Bromotrifluoromethane 3.910 5.650 -1.740
BeH2 beryllium dihydride 2.634 4.340 -1.706
HBr hydrogen bromide 1.971 3.616 -1.644
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.873 6.499 -1.627
C2H4S Thiirane 5.301 6.910 -1.609
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.904 6.499 -1.595
C24H12 Coronene 40.911 42.499 -1.589
C6H4Cl2 1,3-dichlorobenzene 12.143 13.729 -1.586
C2H6O2S Dimethyl sulfone 6.819 8.401 -1.582
CH3SCH3 Dimethyl sulfide 5.977 7.550 -1.573
H2Se Hydrogen selenide 3.227 4.770 -1.543
CF3Cl Methane, chlorotrifluoro- 3.120 4.650 -1.530
C2H5Br Ethyl bromide 5.776 7.280 -1.504
C9H20 Nonane 15.876 17.370 -1.494
C6H15N triethylamine 11.890 13.380 -1.489
OCS Carbonyl sulfide 3.611 5.090 -1.480
As4 Arsenic tetramer 15.829 17.293 -1.465
CH2ClCH2OH 2-Chloroethanol 5.420 6.880 -1.460
C10H22 Decane 17.646 19.100 -1.454
CH3CH2SH ethanethiol 5.985 7.380 -1.395
C4H5N Pyrrole 6.587 7.940 -1.353
CH3CH2CH2CN Butanenitrile 7.068 8.400 -1.332
CH3Cl Methyl chloride 3.085 4.416 -1.331
C4H4O Furan 5.915 7.230 -1.315
H2S Hydrogen sulfide 2.324 3.631 -1.306
CH3CH2SH ethanethiol 6.078 7.380 -1.302
CHCCH2CH3 1-Butyne 6.136 7.410 -1.274
C6H6 Benzene 8.708 9.959 -1.252
C6H12 hex-1-ene 10.399 11.650 -1.252
CH3SOCH3 Dimethyl sulfoxide 6.736 7.969 -1.234
C5H10O 3-Pentanone 8.705 9.930 -1.225
CH2CHCHO Acrolein 5.156 6.379 -1.224
O3 Ozone 1.861 3.079 -1.219
SF6 Sulfur Hexafluoride 3.273 4.490 -1.217
C5H8O Cyclopentanone 8.047 9.250 -1.202
CH3CCH propyne 4.348 5.550 -1.202
CF3CHF2 pentafluoroethane 3.427 4.623 -1.196
HCl Hydrogen chloride 1.320 2.515 -1.195
C3H4N2 1H-Imidazole 5.907 7.090 -1.182
CH3CH2COOH Propanoic Acid 5.789 6.960 -1.171
NH2CH2CH2CH3 1-Propanamine 6.531 7.700 -1.168
SeF6 Selenium hexafluoride 4.160 5.320 -1.160
C4H10O Methyl propyl ether 7.707 8.860 -1.153
CH2CO Ketene 3.267 4.400 -1.133
Si2H6 disilane 8.313 9.410 -1.096
AsH3 Arsine 4.378 5.468 -1.090
C3H7OC3H7 di-n-propyl ether 11.130 12.219 -1.089
C3H7ONO Propyl nitrite 7.426 8.500 -1.074
CH2CHCHO Acrolein 5.316 6.379 -1.064
SO2 Sulfur dioxide 2.835 3.882 -1.047
CH3SH Methanethiol 4.143 5.186 -1.044
C4H2 Diacetylene 5.770 6.811 -1.040
C2N2 Cyanogen 3.985 5.015 -1.030
C2H2 Acetylene 2.459 3.487 -1.028
C4H8O2 Ethyl acetate 7.595 8.620 -1.025
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.031 8.049 -1.018
N2H4 Hydrazine 2.449 3.460 -1.011
NF3 Nitrogen trifluoride 1.802 2.810 -1.008
SO3 Sulfur trioxide 3.300 4.297 -0.998
CH3NO2 Methane, nitro- 3.805 4.800 -0.995
GeF4 Germanium tetrafluoride 3.062 4.050 -0.988
C3H7OC3H7 di-n-propyl ether 11.234 12.219 -0.985
HCOOC2H5 Ethyl formate 5.896 6.880 -0.984
F2SO Thionyl Fluoride 2.944 3.927 -0.983
NO2 Nitrogen dioxide 1.942 2.910 -0.968
C3H6O3 1,3,5-Trioxane 6.060 7.020 -0.960
C4H10O 1-Butanol 7.614 8.570 -0.956
C3F6 hexafluoropropene 4.887 5.838 -0.951
CH3CH2CHO Propanal 5.406 6.350 -0.944
CH2CHCH2CH3 1-Butene 6.887 7.830 -0.943
CHONH2 formamide 3.144 4.080 -0.936
CHONH2 formamide 3.144 4.080 -0.936
CH3OCH3 Dimethyl ether 4.233 5.160 -0.927
C2H5CN ethyl cyanide 5.322 6.240 -0.918
PF5 Phosphorus pentafluoride 2.742 3.650 -0.908
C2H4 Ethylene 3.285 4.188 -0.903
CH3CH2OH Ethanol 4.220 5.112 -0.892
CHF3 Methane, trifluoro- 1.915 2.801 -0.885
N2O Nitrous oxide 2.119 2.998 -0.879
CH2CHCH3 Propene 5.113 5.990 -0.877
C2H4O Ethylene oxide 3.565 4.431 -0.866
C3H6 Cyclopropane 4.776 5.640 -0.864
CH3CH2CH2CH3 Butane 7.161 8.020 -0.859
CH3COCH3 Acetone 5.422 6.270 -0.848
SiH4 Silane 3.939 4.777 -0.838
CH2F2 Methane, difluoro- 1.930 2.761 -0.830
HCOOH Formic acid 2.519 3.319 -0.801
C3H7OH 1-Propanol 5.892 6.670 -0.777
HCOOH Formic acid 2.557 3.319 -0.762
CH2CCH2 allene 4.945 5.690 -0.745
H2CO Formaldehyde 2.035 2.770 -0.734
CH3OH Methyl alcohol 2.485 3.210 -0.725
BF3 Borane, trifluoro- 1.697 2.420 -0.723
HCN Hydrogen cyanide 1.884 2.593 -0.709
NH3 Ammonia 1.402 2.103 -0.701
PH3 Phosphine 3.536 4.237 -0.701
CH3NH2 methyl amine 3.067 3.754 -0.686
O2 Oxygen diatomic 0.888 1.562 -0.674
CH3CN Acetonitrile 3.621 4.280 -0.658
CO2 Carbon dioxide 1.854 2.507 -0.654
H2O Water 0.864 1.501 -0.637
O2 Oxygen diatomic 0.970 1.562 -0.592
NO Nitric oxide 1.107 1.698 -0.591
CH3F Methyl fluoride 1.965 2.540 -0.575
C2H6 Ethane 3.665 4.226 -0.562
F2 Fluorine diatomic 0.648 1.160 -0.513
C2H6 Ethane 3.735 4.226 -0.491
CH3CHO Acetaldehyde 3.795 4.278 -0.483
C3H8 Propane 5.452 5.921 -0.469
B2H6 Diborane 4.655 5.115 -0.460
CO Carbon monoxide 1.506 1.953 -0.448
N2 Nitrogen diatomic 1.280 1.710 -0.430
CH4 Methane 2.027 2.448 -0.421
HF Hydrogen fluoride 0.404 0.800 -0.396
H2 Hydrogen diatomic 0.448 0.787 -0.339
GeH4 Germane 4.567 4.770 -0.203
H2+ Hydrogen cation 0.332 0.469 -0.138
N2 Nitrogen diatomic 1.960 1.710 0.250
C10H8 Azulene 17.054 15.520 1.534
CaO Calcium monoxide 6.265 2.841 3.424
K Potassium atom 51.871 43.400 8.471