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

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.065    
SiH3Cl chlorosilane 5.004 9.113 -4.109
ClF3 Chlorine trifluoride 3.711 7.483 -3.772
ClF3 Chlorine trifluoride 4.379 7.483 -3.104
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.723 17.886 -2.163
PBr3 Phosphorus tribromide 12.299 14.380 -2.081
CSe2 Carbon diselenide 9.225 11.269 -2.045
BCl3 Borane, trichloro- 6.767 8.700 -1.933
AsCl3 Arsenous trichloride 9.460 11.370 -1.910
CS2 Carbon disulfide 6.854 8.749 -1.895
BeH2 beryllium dihydride 2.490 4.340 -1.850
HCCCl Chloroacetylene 4.441 6.070 -1.629
(CH3)3CC(CH3)3 tetramethylbutane 14.014 15.610 -1.596
CH2Cl2 Methylene chloride 5.067 6.659 -1.592
Cl2CS Thiophosgene 8.020 9.573 -1.553
Cl2 Chlorine diatomic 3.094 4.610 -1.516
CH2CHCHCH2 1,3-Butadiene 7.380 8.881 -1.501
P Phosphorus atom 2.164 3.630 -1.466
CH2Br2 dibromomethane 7.254 8.680 -1.426
Si2H6 disilane 8.075 9.410 -1.335
C9H20 Nonane 16.043 17.370 -1.327
H2Se Hydrogen selenide 3.474 4.770 -1.296
C10H22 Decane 17.822 19.100 -1.277
CCl4 Carbon tetrachloride 8.729 10.002 -1.274
AsH3 Arsine 4.204 5.468 -1.264
As4 Arsenic tetramer 16.075 17.293 -1.219
CHCl3 Chloroform 6.912 8.129 -1.217
CH3Br methyl bromide 4.432 5.610 -1.178
Br2 Bromine diatomic 5.254 6.431 -1.177
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.826 8.000 -1.175
CH3SCH3 Dimethyl sulfide 6.376 7.550 -1.174
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.235 8.401 -1.166
C2H4S Thiirane 5.745 6.910 -1.165
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.338 6.499 -1.162
BBr3 Boron tribromide 10.215 11.351 -1.136
BrCN Cyanogen bromide 4.699 5.824 -1.124
C16H10 Pyrene 28.601 29.720 -1.118
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.389 6.499 -1.111
HBr hydrogen bromide 2.526 3.616 -1.090
SiH4 Silane 3.707 4.777 -1.070
C6H15N triethylamine 12.316 13.380 -1.063
H2S Hydrogen sulfide 2.578 3.631 -1.053
CH3Cl Methyl chloride 3.370 4.416 -1.046
CH3CH2SH ethanethiol 6.337 7.380 -1.042
CH2ClCH2OH 2-Chloroethanol 5.886 6.880 -0.995
CH3CH2CH2CN Butanenitrile 7.423 8.400 -0.977
HCl Hydrogen chloride 1.541 2.515 -0.974
C2H6O2S Dimethyl sulfone 7.447 8.401 -0.953
C4H10O Methyl propyl ether 7.911 8.860 -0.949
CH3CH2SH ethanethiol 6.432 7.380 -0.948
OCS Carbonyl sulfide 4.159 5.090 -0.931
CF2Cl2 difluorodichloromethane 5.492 6.370 -0.878
NH2CH2CH2CH3 1-Propanamine 6.825 7.700 -0.875
C5H10O 3-Pentanone 9.055 9.930 -0.875
C2H5Br Ethyl bromide 6.422 7.280 -0.858
CHCCH2CH3 1-Butyne 6.570 7.410 -0.840
CH3CCH propyne 4.713 5.550 -0.837
C3H7OC3H7 di-n-propyl ether 11.394 12.219 -0.825
PH3 Phosphine 3.438 4.237 -0.799
C3H7OC3H7 di-n-propyl ether 11.423 12.219 -0.796
CH3CH2CH2CH3 Butane 7.230 8.020 -0.790
C5H8O Cyclopentanone 8.482 9.250 -0.768
C6H12 hex-1-ene 10.884 11.650 -0.767
C4H10O 1-Butanol 7.824 8.570 -0.745
CH3OCH3 Dimethyl ether 4.429 5.160 -0.731
CH3CH2OH Ethanol 4.398 5.112 -0.714
CH3SH Methanethiol 4.473 5.186 -0.713
CH3CH2COOH Propanoic Acid 6.252 6.960 -0.709
CF3Cl Methane, chlorotrifluoro- 3.957 4.650 -0.693
C3H6 Cyclopropane 4.950 5.640 -0.690
CH3SOCH3 Dimethyl sulfoxide 7.282 7.969 -0.687
CF3Br Bromotrifluoromethane 4.964 5.650 -0.686
C2H2 Acetylene 2.802 3.487 -0.684
CH2CO Ketene 3.730 4.400 -0.669
CH2CHCHO Acrolein 5.735 6.379 -0.645
N2H4 Hydrazine 2.820 3.460 -0.641
C2H4O Ethylene oxide 3.791 4.431 -0.640
C6H5CHO benzaldehyde 12.160 12.800 -0.640
O3 Ozone 2.443 3.079 -0.636
CH3CH2CHO Propanal 5.723 6.350 -0.626
C2N2 Cyanogen 4.394 5.015 -0.621
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.430 8.049 -0.620
C2H5CN ethyl cyanide 5.644 6.240 -0.597
C4H8O2 Ethyl acetate 8.027 8.620 -0.593
B2H6 Diborane 4.533 5.115 -0.583
C2H4 Ethylene 3.607 4.188 -0.580
C3H7OH 1-Propanol 6.107 6.670 -0.563
C2H6 Ethane 3.668 4.226 -0.559
HCOOC2H5 Ethyl formate 6.322 6.880 -0.558
CH3OH Methyl alcohol 2.656 3.210 -0.554
C4H4O Furan 6.698 7.230 -0.532
C3H7ONO Propyl nitrite 7.972 8.500 -0.527
NH3 Ammonia 1.575 2.103 -0.527
H2CO Formaldehyde 2.244 2.770 -0.526
CH2CHCH2CH3 1-Butene 7.317 7.830 -0.513
CH2CHCH3 Propene 5.491 5.990 -0.499
C2H6 Ethane 3.733 4.226 -0.494
CH3COCH3 Acetone 5.777 6.270 -0.493
H2O Water 1.010 1.501 -0.491
CH3NH2 methyl amine 3.265 3.754 -0.489
HCN Hydrogen cyanide 2.110 2.593 -0.483
CH2F2 Methane, difluoro- 2.280 2.761 -0.481
N2O Nitrous oxide 2.527 2.998 -0.471
SO2 Sulfur dioxide 3.422 3.882 -0.460
NO2 Nitrogen dioxide 2.452 2.910 -0.458
CH3NO2 Methane, nitro- 4.349 4.800 -0.450
C4H2 Diacetylene 6.363 6.811 -0.447
CHONH2 formamide 3.637 4.080 -0.443
CHONH2 formamide 3.637 4.080 -0.443
CH4 Methane 2.013 2.448 -0.435
C3H8 Propane 5.492 5.921 -0.429
CH2CHCHO Acrolein 5.954 6.379 -0.425
C4H5N Pyrrole 7.515 7.940 -0.425
GeH4 Germane 4.357 4.770 -0.413
H2 Hydrogen diatomic 0.376 0.787 -0.412
CH3F Methyl fluoride 2.131 2.540 -0.409
C10H8 naphthalene 16.997 17.400 -0.403
SeF6 Selenium hexafluoride 4.924 5.320 -0.396
CH3CN Acetonitrile 3.892 4.280 -0.388
SO3 Sulfur trioxide 3.910 4.297 -0.388
HCOOH Formic acid 2.946 3.319 -0.374
C3H4N2 1H-Imidazole 6.717 7.090 -0.373
BF3 Borane, trifluoro- 2.059 2.420 -0.360
CHF3 Methane, trifluoro- 2.445 2.801 -0.356
O2 Oxygen diatomic 1.218 1.562 -0.344
C6H4Cl2 1,3-dichlorobenzene 13.390 13.729 -0.339
GeF4 Germanium tetrafluoride 3.711 4.050 -0.339
NF3 Nitrogen trifluoride 2.471 2.810 -0.339
CO2 Carbon dioxide 2.181 2.507 -0.327
CF3CHF2 pentafluoroethane 4.304 4.623 -0.319
C3H6O3 1,3,5-Trioxane 6.706 7.020 -0.314
C6H6 Benzene 9.651 9.959 -0.309
HCOOH Formic acid 3.015 3.319 -0.304
CH2CCH2 allene 5.399 5.690 -0.291
NO Nitric oxide 1.411 1.698 -0.287
F2SO Thionyl Fluoride 3.645 3.927 -0.282
O2 Oxygen diatomic 1.285 1.562 -0.277
SF6 Sulfur Hexafluoride 4.232 4.490 -0.258
HF Hydrogen fluoride 0.563 0.800 -0.237
CO Carbon monoxide 1.738 1.953 -0.215
CH3CHO Acetaldehyde 4.089 4.278 -0.190
N2 Nitrogen diatomic 1.529 1.710 -0.181
F2 Fluorine diatomic 0.988 1.160 -0.172
H2+ Hydrogen cation 0.308 0.469 -0.161
PF5 Phosphorus pentafluoride 3.571 3.650 -0.078
C3F6 hexafluoropropene 5.974 5.838 0.136
C60 Buckminsterfullerene 79.306 79.000 0.307
N2 Nitrogen diatomic 2.576 1.710 0.866
C24H12 Coronene 43.725 42.499 1.226
C10H8 Azulene 18.701 15.520 3.181
K Potassium atom 52.001 43.400 8.601
CaO Calcium monoxide 12.730 2.841 9.889