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Comparison of polarizabilities for wB97X-D/6-31G(2df,p)

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.354    
ClF3 Chlorine trifluoride 3.339 7.483 -4.144
SiH3Cl chlorosilane 5.063 9.113 -4.051
ClF3 Chlorine trifluoride 3.875 7.483 -3.609
C10H8 naphthalene 15.021 17.400 -2.379
C9H20 Nonane 15.008 17.370 -2.363
C6H5CHO benzaldehyde 10.743 12.800 -2.057
AsCl3 Arsenous trichloride 9.363 11.370 -2.007
BCl3 Borane, trichloro- 6.713 8.700 -1.987
As4 Arsenic tetramer 15.345 17.293 -1.948
CS2 Carbon disulfide 6.858 8.749 -1.890
C2H6O2S Dimethyl sulfone 6.631 8.401 -1.770
CH2Cl2 Methylene chloride 5.035 6.659 -1.624
Si2H6 disilane 7.803 9.410 -1.607
C4H5N Pyrrole 6.350 7.940 -1.589
CCl4 Carbon tetrachloride 8.449 10.002 -1.554
CH3SCH3 Dimethyl sulfide 5.998 7.550 -1.552
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.856 8.401 -1.545
C5H10O 3-Pentanone 8.387 9.930 -1.543
N2O4 Dinitrogen tetroxide 4.968 6.495 -1.527
NH2CH2CH2CH3 1-Propanamine 6.182 7.700 -1.517
C6H6 Benzene 8.443 9.959 -1.517
C2H4S Thiirane 5.439 6.910 -1.471
CH3SOCH3 Dimethyl sulfoxide 6.505 7.969 -1.464
C4H10O Methyl propyl ether 7.397 8.860 -1.462
C4H4O Furan 5.770 7.230 -1.460
CH3CH2SH ethanethiol 5.936 7.380 -1.444
CH3CH2SH ethanethiol 5.952 7.380 -1.428
CHCl3 Chloroform 6.730 8.129 -1.399
C3H4N2 1H-Imidazole 5.743 7.090 -1.347
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.153 6.499 -1.346
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.177 6.499 -1.323
CH3CCH propyne 4.248 5.550 -1.302
CH2CHCHO Acrolein 5.077 6.379 -1.302
CH2Br2 dibromomethane 7.394 8.680 -1.286
CH2CHCH2CH3 1-Butene 6.551 7.830 -1.279
CH2ClCH2OH 2-Chloroethanol 5.607 6.880 -1.273
CH3CH2CH2CH3 Butane 6.759 8.020 -1.261
P Phosphorus atom 2.424 3.630 -1.206
C4H8O2 Ethyl acetate 7.423 8.620 -1.197
CH2CHCHO Acrolein 5.221 6.379 -1.158
S Sulfur atom 1.789 2.900 -1.111
CH2CO Ketene 3.291 4.400 -1.108
CH3CH2CHO Propanal 5.252 6.350 -1.097
BrCN Cyanogen bromide 4.726 5.824 -1.097
CH2CHCH3 Propene 4.894 5.990 -1.096
C3H6 Cyclopropane 4.578 5.640 -1.062
C2H2 Acetylene 2.427 3.487 -1.060
HCOOC2H5 Ethyl formate 5.835 6.880 -1.046
H2S Hydrogen sulfide 2.592 3.631 -1.039
SiH4 Silane 3.740 4.777 -1.037
CH3COCH3 Acetone 5.235 6.270 -1.035
N2H4 Hydrazine 2.426 3.460 -1.034
C2H5Br Ethyl bromide 6.251 7.280 -1.029
CH3OCH3 Dimethyl ether 4.140 5.160 -1.019
CF2Cl2 difluorodichloromethane 5.351 6.370 -1.019
C2H5CN ethyl cyanide 5.224 6.240 -1.016
CH3CH2OH Ethanol 4.103 5.112 -1.010
C2H4 Ethylene 3.182 4.188 -1.006
CH3Cl Methyl chloride 3.416 4.416 -1.000
OCS Carbonyl sulfide 4.090 5.090 -1.000
CH3Br methyl bromide 4.611 5.610 -0.999
C3H7OH 1-Propanol 5.671 6.670 -0.998
H2Se Hydrogen selenide 3.798 4.770 -0.972
C3H6O3 1,3,5-Trioxane 6.078 7.020 -0.941
O3 Ozone 2.143 3.079 -0.936
C2N2 Cyanogen 4.079 5.015 -0.936
AsH3 Arsine 4.548 5.468 -0.920
CH3SH Methanethiol 4.290 5.186 -0.897
CH3NO2 Methane, nitro- 3.917 4.800 -0.882
C2H4O Ethylene oxide 3.549 4.431 -0.882
CH2CCH2 allene 4.819 5.690 -0.871
CF3Cl Methane, chlorotrifluoro- 3.802 4.650 -0.848
SO2 Sulfur dioxide 3.036 3.882 -0.847
SO3 Sulfur trioxide 3.469 4.297 -0.829
HCl Hydrogen chloride 1.715 2.515 -0.800
PH3 Phosphine 3.448 4.237 -0.789
B2H6 Diborane 4.341 5.115 -0.774
CH3NH2 methyl amine 2.981 3.754 -0.772
C3H8 Propane 5.150 5.921 -0.772
CF3Br Bromotrifluoromethane 4.905 5.650 -0.746
NH3 Ammonia 1.380 2.103 -0.723
HCOOH Formic acid 2.597 3.319 -0.722
CH3OH Methyl alcohol 2.496 3.210 -0.713
NO2 Nitrogen dioxide 2.197 2.910 -0.713
HCOOH Formic acid 2.641 3.319 -0.679
H2CO Formaldehyde 2.099 2.770 -0.670
C2H6 Ethane 3.557 4.226 -0.670
CF3CHF2 pentafluoroethane 3.960 4.623 -0.664
CH3CN Acetonitrile 3.617 4.280 -0.663
HCN Hydrogen cyanide 1.936 2.593 -0.657
N2O Nitrous oxide 2.349 2.998 -0.649
SF6 Sulfur Hexafluoride 3.844 4.490 -0.646
HBr hydrogen bromide 2.976 3.616 -0.640
Br2 Bromine diatomic 5.800 6.431 -0.631
NF3 Nitrogen trifluoride 2.224 2.810 -0.585
H2O Water 0.918 1.501 -0.583
CH2F2 Methane, difluoro- 2.181 2.761 -0.580
CH3CHO Acetaldehyde 3.703 4.278 -0.575
GeF4 Germanium tetrafluoride 3.497 4.050 -0.553
CHF3 Methane, trifluoro- 2.268 2.801 -0.533
CH4 Methane 1.971 2.448 -0.477
CH3F Methyl fluoride 2.082 2.540 -0.457
CO2 Carbon dioxide 2.063 2.507 -0.444
NO Nitric oxide 1.291 1.698 -0.408
CO Carbon monoxide 1.555 1.953 -0.398
O2 Oxygen diatomic 1.197 1.562 -0.364
C3F6 hexafluoropropene 5.491 5.838 -0.347
PF5 Phosphorus pentafluoride 3.303 3.650 -0.347
N2 Nitrogen diatomic 1.415 1.710 -0.295
HF Hydrogen fluoride 0.562 0.800 -0.238
F2 Fluorine diatomic 0.965 1.160 -0.195
H2+ Hydrogen cation 0.305 0.469 -0.165
GeH4 Germane 4.654 4.770 -0.116
N2 Nitrogen diatomic 2.127 1.710 0.417
CaO Calcium monoxide 12.008 2.841 9.167
K Potassium atom 57.063 43.400 13.663