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Comparison of polarizabilities for B2PLYP/3-21G

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.483    
C60 Buckminsterfullerene 64.911 79.000 -14.089
N2 Nitrogen diatomic -8.442 1.710 -10.152
C24H12 Coronene 36.555 42.499 -5.944
SiH3Cl chlorosilane 4.305 9.113 -4.809
ClF3 Chlorine trifluoride 2.949 7.483 -4.534
ClF3 Chlorine trifluoride 3.213 7.483 -4.271
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 13.791 17.886 -4.095
CSe2 Carbon diselenide 7.281 11.269 -3.988
C10H8 naphthalene 13.412 17.400 -3.988
(CH3)3CC(CH3)3 tetramethylbutane 11.639 15.610 -3.970
CH2Br2 dibromomethane 4.725 8.680 -3.955
C10H22 Decane 15.249 19.100 -3.851
C9H20 Nonane 13.706 17.370 -3.664
C6H5CHO benzaldehyde 9.395 12.800 -3.405
BCl3 Borane, trichloro- 5.317 8.700 -3.383
C6H4Cl2 1,3-dichlorobenzene 10.435 13.729 -3.295
Br2 Bromine diatomic 3.201 6.431 -3.230
CCl4 Carbon tetrachloride 6.984 10.002 -3.019
HCCCl Chloroacetylene 3.086 6.070 -2.983
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.448 8.401 -2.953
CS2 Carbon disulfide 5.841 8.749 -2.908
BrCN Cyanogen bromide 3.003 5.824 -2.821
C6H12 hex-1-ene 8.843 11.650 -2.808
CHCl3 Chloroform 5.429 8.129 -2.701
AsCl3 Arsenous trichloride 8.670 11.370 -2.700
CH2Cl2 Methylene chloride 3.988 6.659 -2.672
C2H5Br Ethyl bromide 4.614 7.280 -2.667
CF3Br Bromotrifluoromethane 3.019 5.650 -2.632
CH3Br methyl bromide 3.001 5.610 -2.609
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.393 8.000 -2.607
C6H6 Benzene 7.362 9.959 -2.597
C4H5N Pyrrole 5.413 7.940 -2.526
C5H10O 3-Pentanone 7.455 9.930 -2.475
HBr hydrogen bromide 1.158 3.616 -2.458
H2Se Hydrogen selenide 2.327 4.770 -2.443
CH3CH2CH2CN Butanenitrile 6.041 8.400 -2.359
CHCCH2CH3 1-Butyne 5.076 7.410 -2.334
C4H4O Furan 4.915 7.230 -2.315
C4H2 Diacetylene 4.543 6.811 -2.267
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.243 6.499 -2.256
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.257 6.499 -2.242
C5H8O Cyclopentanone 7.020 9.250 -2.229
NH2CH2CH2CH3 1-Propanamine 5.482 7.700 -2.217
CH3SCH3 Dimethyl sulfide 5.335 7.550 -2.216
C3H4N2 1H-Imidazole 4.883 7.090 -2.207
CF2Cl2 difluorodichloromethane 4.168 6.370 -2.203
C4H10O Methyl propyl ether 6.677 8.860 -2.183
CH3CH2SH ethanethiol 5.197 7.380 -2.183
CH3CH2SH ethanethiol 5.200 7.380 -2.180
Si2H6 disilane 7.258 9.410 -2.151
CH2ClCH2OH 2-Chloroethanol 4.733 6.880 -2.147
CH2CHCHO Acrolein 4.280 6.379 -2.099
C2H4S Thiirane 4.815 6.910 -2.095
Cl2 Chlorine diatomic 2.527 4.610 -2.083
CH3CH(CH3)CN Propanenitrile, 2-methyl- 5.989 8.049 -2.061
CH2CHCH2CH3 1-Butene 5.783 7.830 -2.048
SeF6 Selenium hexafluoride 3.299 5.320 -2.021
CH3CCH propyne 3.529 5.550 -2.021
P Phosphorus atom 1.614 3.630 -2.016
AsH3 Arsine 3.453 5.468 -2.015
CH3CH2COOH Propanoic Acid 4.951 6.960 -2.009
C4H10O 1-Butanol 6.564 8.570 -2.005
NO2 Nitrogen dioxide 0.917 2.910 -1.994
C4H8O2 Ethyl acetate 6.626 8.620 -1.993
CH2CHCHO Acrolein 4.419 6.379 -1.960
CF3Cl Methane, chlorotrifluoro- 2.718 4.650 -1.932
CH3CH2CH2CH3 Butane 6.106 8.020 -1.914
CF3CHF2 pentafluoroethane 2.819 4.623 -1.804
OCS Carbonyl sulfide 3.289 5.090 -1.802
CH3CH2CHO Propanal 4.572 6.350 -1.778
C3F6 hexafluoropropene 4.081 5.838 -1.757
GeF4 Germanium tetrafluoride 2.304 4.050 -1.746
HCOOC2H5 Ethyl formate 5.136 6.880 -1.744
CH2CHCH3 Propene 4.253 5.990 -1.737
C2N2 Cyanogen 3.289 5.015 -1.726
C2H5CN ethyl cyanide 4.524 6.240 -1.716
H2S Hydrogen sulfide 1.928 3.631 -1.702
CH3Cl Methyl chloride 2.720 4.416 -1.696
CH2CO Ketene 2.704 4.400 -1.696
C3H6O3 1,3,5-Trioxane 5.333 7.020 -1.687
CH3COCH3 Acetone 4.590 6.270 -1.680
C2H2 Acetylene 1.837 3.487 -1.649
C2H6O2S Dimethyl sulfone 6.769 8.401 -1.631
CH3SOCH3 Dimethyl sulfoxide 6.346 7.969 -1.623
C3H7OH 1-Propanol 5.054 6.670 -1.615
CH2CCH2 allene 4.102 5.690 -1.588
HCl Hydrogen chloride 0.937 2.515 -1.578
C3H6 Cyclopropane 4.076 5.640 -1.564
SiH4 Silane 3.235 4.777 -1.543
CHONH2 formamide 2.538 4.080 -1.542
CHONH2 formamide 2.538 4.080 -1.542
CH3SH Methanethiol 3.648 5.186 -1.538
N2H4 Hydrazine 1.922 3.460 -1.538
C2H4 Ethylene 2.665 4.188 -1.522
CH3OCH3 Dimethyl ether 3.647 5.160 -1.513
O3 Ozone 1.578 3.079 -1.501
CH3CH2OH Ethanol 3.616 5.112 -1.496
CH3NO2 Methane, nitro- 3.331 4.800 -1.469
GeH4 Germane 3.471 4.770 -1.299
As4 Arsenic tetramer 15.998 17.293 -1.295
C3H8 Propane 4.627 5.921 -1.294
C2H4O Ethylene oxide 3.145 4.431 -1.286
PH3 Phosphine 2.962 4.237 -1.274
CHF3 Methane, trifluoro- 1.530 2.801 -1.271
CH3CN Acetonitrile 3.030 4.280 -1.249
SF6 Sulfur Hexafluoride 3.255 4.490 -1.235
HCOOH Formic acid 2.089 3.319 -1.231
CH3NH2 methyl amine 2.532 3.754 -1.222
SO2 Sulfur dioxide 2.669 3.882 -1.214
PF5 Phosphorus pentafluoride 2.445 3.650 -1.205
N2O Nitrous oxide 1.812 2.998 -1.185
HCOOH Formic acid 2.140 3.319 -1.179
B2H6 Diborane 3.948 5.115 -1.168
CH2F2 Methane, difluoro- 1.611 2.761 -1.150
NH3 Ammonia 0.963 2.103 -1.140
NF3 Nitrogen trifluoride 1.697 2.810 -1.112
CH3CHO Acetaldehyde 3.176 4.278 -1.102
HCN Hydrogen cyanide 1.497 2.593 -1.096
CH3OH Methyl alcohol 2.120 3.210 -1.089
H2CO Formaldehyde 1.685 2.770 -1.084
C2H6 Ethane 3.170 4.226 -1.057
CO2 Carbon dioxide 1.584 2.507 -0.923
H2O Water 0.617 1.501 -0.884
CH3F Methyl fluoride 1.674 2.540 -0.866
NO Nitric oxide 0.890 1.698 -0.809
O2 Oxygen diatomic 0.765 1.562 -0.797
CH4 Methane 1.695 2.448 -0.753
CO Carbon monoxide 1.255 1.953 -0.698
N2 Nitrogen diatomic 1.021 1.710 -0.689
F2 Fluorine diatomic 0.486 1.160 -0.675
SO3 Sulfur trioxide 3.689 4.297 -0.609
HF Hydrogen fluoride 0.256 0.800 -0.544
C10H8 Azulene 14.992 15.520 -0.528
CaO Calcium monoxide 5.804 2.841 2.964
K Potassium atom 48.111 43.400 4.711