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Comparison of polarizabilities for PBE1PBE/aug-cc-pVDZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.705    
ClF3 Chlorine trifluoride 4.098 7.483 -3.386
ClF3 Chlorine trifluoride 4.717 7.483 -2.766
SiH3Cl chlorosilane 6.352 9.113 -2.761
BeH2 beryllium dihydride 3.100 4.340 -1.241
CH2CHCHCH2 1,3-Butadiene 7.926 8.881 -0.955
CS2 Carbon disulfide 8.025 8.749 -0.724
CSe2 Carbon diselenide 10.550 11.269 -0.719
BCl3 Borane, trichloro- 8.039 8.700 -0.661
HCCCl Chloroacetylene 5.417 6.070 -0.653
PBr3 Phosphorus tribromide 13.814 14.380 -0.566
BrCN Cyanogen bromide 5.361 5.824 -0.463
O3 Ozone 2.622 3.079 -0.457
CH2Cl2 Methylene chloride 6.210 6.659 -0.449
AsCl3 Arsenous trichloride 10.946 11.370 -0.424
CH2Br2 dibromomethane 8.289 8.680 -0.391
C2H4S Thiirane 6.542 6.910 -0.367
CH3Br methyl bromide 5.254 5.610 -0.356
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.174 6.499 -0.325
Cl2CS Thiophosgene 9.263 9.573 -0.310
HBr hydrogen bromide 3.306 3.616 -0.310
H2Se Hydrogen selenide 4.461 4.770 -0.309
CH3CH2CH2CN Butanenitrile 8.093 8.400 -0.307
Cl2 Chlorine diatomic 4.310 4.610 -0.300
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.202 6.499 -0.297
C2H6O2S Dimethyl sulfone 8.156 8.401 -0.244
NO2 Nitrogen dioxide 2.666 2.910 -0.244
CH3SCH3 Dimethyl sulfide 7.310 7.550 -0.240
C5H8O Cyclopentanone 9.018 9.250 -0.232
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.173 8.401 -0.228
C3H6 Cyclopropane 5.428 5.640 -0.212
AsH3 Arsine 5.258 5.468 -0.210
C2H4O Ethylene oxide 4.233 4.431 -0.197
N2O Nitrous oxide 2.804 2.998 -0.194
CH2CO Ketene 4.218 4.400 -0.181
NH2CH2CH2CH3 1-Propanamine 7.525 7.700 -0.175
CH2F2 Methane, difluoro- 2.597 2.761 -0.163
Br2 Bromine diatomic 6.269 6.431 -0.162
OCS Carbonyl sulfide 4.928 5.090 -0.162
H2CO Formaldehyde 2.609 2.770 -0.161
NF3 Nitrogen trifluoride 2.649 2.810 -0.160
CH3Cl Methyl chloride 4.262 4.416 -0.154
CH3CH2COOH Propanoic Acid 6.808 6.960 -0.152
O2 Oxygen diatomic 1.413 1.562 -0.149
CH2CHCHO Acrolein 6.236 6.379 -0.143
H2O Water 1.368 1.501 -0.133
C5H10O 3-Pentanone 9.802 9.930 -0.128
CH3CH2OH Ethanol 4.990 5.112 -0.122
CF3Br Bromotrifluoromethane 5.531 5.650 -0.120
C4H10O Methyl propyl ether 8.750 8.860 -0.110
CH3CCH propyne 5.441 5.550 -0.109
CH3OCH3 Dimethyl ether 5.052 5.160 -0.108
H2S Hydrogen sulfide 3.522 3.631 -0.108
C2N2 Cyanogen 4.907 5.015 -0.107
CF3Cl Methane, chlorotrifluoro- 4.543 4.650 -0.107
HCl Hydrogen chloride 2.409 2.515 -0.106
HCN Hydrogen cyanide 2.489 2.593 -0.104
CHF3 Methane, trifluoro- 2.701 2.801 -0.100
O2 Oxygen diatomic 1.464 1.562 -0.098
CH3CH2SH ethanethiol 7.285 7.380 -0.095
As4 Arsenic tetramer 17.201 17.293 -0.092
CH3CH2CHO Propanal 6.260 6.350 -0.090
BF3 Borane, trifluoro- 2.338 2.420 -0.082
SO2 Sulfur dioxide 3.802 3.882 -0.080
CH3NO2 Methane, nitro- 4.725 4.800 -0.075
N2H4 Hydrazine 3.390 3.460 -0.070
C2H2 Acetylene 3.417 3.487 -0.070
CHCCH2CH3 1-Butyne 7.340 7.410 -0.070
C2H4 Ethylene 4.119 4.188 -0.069
NO Nitric oxide 1.632 1.698 -0.067
CH3OH Methyl alcohol 3.149 3.210 -0.061
CH3CH2SH ethanethiol 7.320 7.380 -0.060
CH3CH2CH2CH3 Butane 7.963 8.020 -0.056
F2 Fluorine diatomic 1.106 1.160 -0.055
HF Hydrogen fluoride 0.746 0.800 -0.055
CH2ClCH2OH 2-Chloroethanol 6.827 6.880 -0.053
SeF6 Selenium hexafluoride 5.269 5.320 -0.051
HCOOH Formic acid 3.273 3.319 -0.047
CO2 Carbon dioxide 2.462 2.507 -0.045
CO Carbon monoxide 1.908 1.953 -0.045
C4H4O Furan 7.186 7.230 -0.044
C2H5Br Ethyl bromide 7.240 7.280 -0.040
GeF4 Germanium tetrafluoride 4.012 4.050 -0.037
NH3 Ammonia 2.070 2.103 -0.033
C2H5CN ethyl cyanide 6.210 6.240 -0.030
H2+ Hydrogen cation 0.441 0.469 -0.028
CH3F Methyl fluoride 2.516 2.540 -0.024
CH3CH(CH3)CN Propanenitrile, 2-methyl- 8.026 8.049 -0.023
B2H6 Diborane 5.101 5.115 -0.014
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.992 8.000 -0.009
CF3CHF2 pentafluoroethane 4.618 4.623 -0.005
BBr3 Boron tribromide 11.351 11.351 -0.000
C6H5CHO benzaldehyde 12.803 12.800 0.003
CHONH2 formamide 4.083 4.080 0.003
CHONH2 formamide 4.084 4.080 0.004
CH3COCH3 Acetone 6.285 6.270 0.015
N2 Nitrogen diatomic 1.732 1.710 0.022
H2 Hydrogen diatomic 0.810 0.787 0.023
CF2Cl2 difluorodichloromethane 6.397 6.370 0.026
HCOOH Formic acid 3.347 3.319 0.028
SO3 Sulfur trioxide 4.330 4.297 0.033
CH2CHCHO Acrolein 6.417 6.379 0.037
HCOOC2H5 Ethyl formate 6.919 6.880 0.039
C2H6 Ethane 4.280 4.226 0.054
CH3SOCH3 Dimethyl sulfoxide 8.024 7.969 0.055
C3H7ONO Propyl nitrite 8.555 8.500 0.056
CH2CHCH3 Propene 6.048 5.990 0.058
SiH4 Silane 4.837 4.777 0.059
CHCl3 Chloroform 8.190 8.129 0.061
CH4 Methane 2.515 2.448 0.067
Si2H6 disilane 9.476 9.410 0.067
C4H10O 1-Butanol 8.637 8.570 0.068
C6H12 hex-1-ene 11.719 11.650 0.069
C2H6 Ethane 4.296 4.226 0.070
F2SO Thionyl Fluoride 4.013 3.927 0.086
CH3NH2 methyl amine 3.841 3.754 0.088
C3H7OH 1-Propanol 6.769 6.670 0.099
CH3CN Acetonitrile 4.383 4.280 0.104
CH2CHCH2CH3 1-Butene 7.942 7.830 0.112
C4H5N Pyrrole 8.057 7.940 0.118
C4H8O2 Ethyl acetate 8.741 8.620 0.121
CCl4 Carbon tetrachloride 10.124 10.002 0.122
C3H4N2 1H-Imidazole 7.214 7.090 0.124
P Phosphorus atom 3.755 3.630 0.125
SF6 Sulfur Hexafluoride 4.640 4.490 0.150
C10H22 Decane 19.277 19.100 0.178
C3H6O3 1,3,5-Trioxane 7.206 7.020 0.186
CH3SH Methanethiol 5.387 5.186 0.200
C3H8 Propane 6.124 5.921 0.203
CH3CHO Acetaldehyde 4.521 4.278 0.243
C6H6 Benzene 10.237 9.959 0.277
PH3 Phosphine 4.542 4.237 0.305
PF5 Phosphorus pentafluoride 3.969 3.650 0.320
C10H8 naphthalene 17.777 17.400 0.377
CH2CCH2 allene 6.072 5.690 0.382
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 18.365 17.886 0.479
GeH4 Germane 5.274 4.770 0.504
C3F6 hexafluoropropene 6.353 5.838 0.514
C4H2 Diacetylene 7.351 6.811 0.540
C6H4Cl2 1,3-dichlorobenzene 14.594 13.729 0.865
N2 Nitrogen diatomic 2.903 1.710 1.193
C10H8 Azulene 19.451 15.520 3.931