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Comparison of polarizabilities for PBE1PBE/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.048    
ClF3 Chlorine trifluoride 3.223 7.483 -4.261
ClF3 Chlorine trifluoride 3.783 7.483 -3.700
SiH3Cl chlorosilane 5.676 9.113 -3.438
C60 Buckminsterfullerene 75.920 79.000 -3.080
PBr3 Phosphorus tribromide 12.195 14.380 -2.185
C16H10 Pyrene 27.645 29.720 -2.074
CSe2 Carbon diselenide 9.357 11.269 -1.912
AsCl3 Arsenous trichloride 9.559 11.370 -1.811
CH2CHCHCH2 1,3-Butadiene 7.082 8.881 -1.799
CS2 Carbon disulfide 6.969 8.749 -1.780
BCl3 Borane, trichloro- 7.076 8.700 -1.624
Cl2CS Thiophosgene 7.973 9.573 -1.600
CH2Br2 dibromomethane 7.128 8.680 -1.552
BeH2 beryllium dihydride 2.798 4.340 -1.542
CH2Cl2 Methylene chloride 5.213 6.659 -1.446
HCCCl Chloroacetylene 4.660 6.070 -1.410
(CH3)3CC(CH3)3 tetramethylbutane 14.238 15.610 -1.371
CCl4 Carbon tetrachloride 8.637 10.002 -1.366
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.062 8.401 -1.339
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.631 17.886 -1.255
Cl2 Chlorine diatomic 3.363 4.610 -1.247
CHCl3 Chloroform 6.910 8.129 -1.220
Br2 Bromine diatomic 5.232 6.431 -1.199
BrCN Cyanogen bromide 4.624 5.824 -1.199
C2H6O2S Dimethyl sulfone 7.252 8.401 -1.148
H2Se Hydrogen selenide 3.623 4.770 -1.147
BBr3 Boron tribromide 10.206 11.351 -1.145
C2H4S Thiirane 5.768 6.910 -1.142
C6H5CHO benzaldehyde 11.689 12.800 -1.111
CH3Br methyl bromide 4.503 5.610 -1.107
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.426 6.499 -1.073
C10H8 naphthalene 16.357 17.400 -1.043
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.460 6.499 -1.039
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.963 8.000 -1.037
HBr hydrogen bromide 2.583 3.616 -1.033
CF2Cl2 difluorodichloromethane 5.342 6.370 -1.029
CH3SCH3 Dimethyl sulfide 6.533 7.550 -1.017
CF3Br Bromotrifluoromethane 4.654 5.650 -0.996
O3 Ozone 2.089 3.079 -0.990
As4 Arsenic tetramer 16.313 17.293 -0.980
SeF6 Selenium hexafluoride 4.366 5.320 -0.954
P Phosphorus atom 2.676 3.630 -0.954
OCS Carbonyl sulfide 4.180 5.090 -0.911
CH3CH2SH ethanethiol 6.470 7.380 -0.909
CF3Cl Methane, chlorotrifluoro- 3.757 4.650 -0.894
C6H15N triethylamine 12.490 13.380 -0.889
CH3CH2CH2CN Butanenitrile 7.516 8.400 -0.884
CH2ClCH2OH 2-Chloroethanol 6.007 6.880 -0.873
H2S Hydrogen sulfide 2.775 3.631 -0.856
CH3CH2SH ethanethiol 6.529 7.380 -0.851
C4H5N Pyrrole 7.094 7.940 -0.846
C2H5Br Ethyl bromide 6.438 7.280 -0.842
C4H4O Furan 6.394 7.230 -0.836
CH2CHCHO Acrolein 5.567 6.379 -0.812
CH3Cl Methyl chloride 3.617 4.416 -0.799
C5H8O Cyclopentanone 8.454 9.250 -0.796
CH2CO Ketene 3.614 4.400 -0.786
CH3SOCH3 Dimethyl sulfoxide 7.190 7.969 -0.779
AsH3 Arsine 4.701 5.468 -0.767
NH2CH2CH2CH3 1-Propanamine 6.935 7.700 -0.764
CHCCH2CH3 1-Butyne 6.647 7.410 -0.763
SF6 Sulfur Hexafluoride 3.736 4.490 -0.754
C9H20 Nonane 16.617 17.370 -0.753
SO2 Sulfur dioxide 3.137 3.882 -0.746
HCl Hydrogen chloride 1.769 2.515 -0.745
CH3CCH propyne 4.814 5.550 -0.736
CH3CH2COOH Propanoic Acid 6.235 6.960 -0.726
NO2 Nitrogen dioxide 2.191 2.910 -0.720
C6H6 Benzene 9.250 9.959 -0.709
C3H4N2 1H-Imidazole 6.383 7.090 -0.707
NF3 Nitrogen trifluoride 2.105 2.810 -0.704
C5H10O 3-Pentanone 9.227 9.930 -0.703
N2H4 Hydrazine 2.758 3.460 -0.702
C6H12 hex-1-ene 10.952 11.650 -0.698
SO3 Sulfur trioxide 3.611 4.297 -0.686
F2SO Thionyl Fluoride 3.260 3.927 -0.667
GeF4 Germanium tetrafluoride 3.387 4.050 -0.663
CF3CHF2 pentafluoroethane 3.961 4.623 -0.662
CH2CHCHO Acrolein 5.723 6.379 -0.656
CH3NO2 Methane, nitro- 4.145 4.800 -0.655
C4H10O Methyl propyl ether 8.210 8.860 -0.650
C2N2 Cyanogen 4.368 5.015 -0.647
C10H22 Decane 18.460 19.100 -0.639
N2O Nitrous oxide 2.366 2.998 -0.632
C2H2 Acetylene 2.863 3.487 -0.624
C2H4 Ethylene 3.574 4.188 -0.614
CHONH2 formamide 3.476 4.080 -0.603
CHONH2 formamide 3.477 4.080 -0.603
C3H7ONO Propyl nitrite 7.901 8.500 -0.598
C2H4O Ethylene oxide 3.838 4.431 -0.593
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.457 8.049 -0.593
C3H6 Cyclopropane 5.053 5.640 -0.587
CH3CH2CHO Propanal 5.781 6.350 -0.569
CH3CH2OH Ethanol 4.549 5.112 -0.564
CH3SH Methanethiol 4.630 5.186 -0.556
CH3OCH3 Dimethyl ether 4.614 5.160 -0.546
CHF3 Methane, trifluoro- 2.259 2.801 -0.542
CH2F2 Methane, difluoro- 2.223 2.761 -0.537
C2H5CN ethyl cyanide 5.703 6.240 -0.537
C6H4Cl2 1,3-dichlorobenzene 13.202 13.729 -0.528
CH2CHCH2CH3 1-Butene 7.304 7.830 -0.527
CH2CHCH3 Propene 5.468 5.990 -0.522
HCOOC2H5 Ethyl formate 6.359 6.880 -0.522
O2 Oxygen diatomic 1.051 1.562 -0.511
HCOOH Formic acid 2.819 3.319 -0.500
C4H10O 1-Butanol 8.073 8.570 -0.496
H2CO Formaldehyde 2.275 2.770 -0.494
Si2H6 disilane 8.916 9.410 -0.493
C4H8O2 Ethyl acetate 8.130 8.620 -0.490
CH3COCH3 Acetone 5.786 6.270 -0.484
NH3 Ammonia 1.622 2.103 -0.481
C3H7OC3H7 di-n-propyl ether 11.743 12.219 -0.476
CH3CH2CH2CH3 Butane 7.550 8.020 -0.470
H2O Water 1.041 1.501 -0.460
C3H6O3 1,3,5-Trioxane 6.567 7.020 -0.452
HCN Hydrogen cyanide 2.142 2.593 -0.451
HCOOH Formic acid 2.869 3.319 -0.450
CH3OH Methyl alcohol 2.763 3.210 -0.447
O2 Oxygen diatomic 1.127 1.562 -0.435
NO Nitric oxide 1.281 1.698 -0.417
PF5 Phosphorus pentafluoride 3.233 3.650 -0.417
BF3 Borane, trifluoro- 2.005 2.420 -0.415
CH3NH2 methyl amine 3.363 3.754 -0.390
C3H7OH 1-Propanol 6.282 6.670 -0.388
CO2 Carbon dioxide 2.121 2.507 -0.387
F2 Fluorine diatomic 0.793 1.160 -0.367
C3H7OC3H7 di-n-propyl ether 11.861 12.219 -0.359
CH2CCH2 allene 5.343 5.690 -0.347
CH3CN Acetonitrile 3.947 4.280 -0.332
SiH4 Silane 4.446 4.777 -0.332
C4H2 Diacetylene 6.485 6.811 -0.326
CH3F Methyl fluoride 2.215 2.540 -0.325
C3F6 hexafluoropropene 5.541 5.838 -0.298
B2H6 Diborane 4.823 5.115 -0.293
PH3 Phosphine 3.947 4.237 -0.290
N2 Nitrogen diatomic 1.434 1.710 -0.276
CO Carbon monoxide 1.679 1.953 -0.274
HF Hydrogen fluoride 0.533 0.800 -0.267
C2H6 Ethane 3.968 4.226 -0.258
C2H6 Ethane 4.009 4.226 -0.218
CH4 Methane 2.252 2.448 -0.196
CH3CHO Acetaldehyde 4.090 4.278 -0.188
H2 Hydrogen diatomic 0.601 0.787 -0.186
C3H8 Propane 5.778 5.921 -0.144
H2+ Hydrogen cation 0.403 0.469 -0.066
C24H12 Coronene 42.529 42.499 0.030
GeH4 Germane 4.846 4.770 0.076
N2 Nitrogen diatomic 2.275 1.710 0.565
C10H8 Azulene 17.878 15.520 2.358
CaO Calcium monoxide 6.533 2.841 3.692