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Comparison of polarizabilities for PBE1PBE/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.662    
ClF3 Chlorine trifluoride 4.064 7.483 -3.419
ClF3 Chlorine trifluoride 4.710 7.483 -2.773
SiH3Cl chlorosilane 6.348 9.113 -2.765
BeH2 beryllium dihydride 3.082 4.340 -1.258
CH2CHCHCH2 1,3-Butadiene 7.836 8.881 -1.045
CS2 Carbon disulfide 8.128 8.749 -0.621
HCCCl Chloroacetylene 5.498 6.070 -0.572
CSe2 Carbon diselenide 10.729 11.269 -0.540
BCl3 Borane, trichloro- 8.192 8.700 -0.508
C2H6O2S Dimethyl sulfone 7.941 8.401 -0.460
O3 Ozone 2.699 3.079 -0.380
CH3CH2CH2CN Butanenitrile 8.037 8.400 -0.363
BrCN Cyanogen bromide 5.471 5.824 -0.352
C2H4S Thiirane 6.576 6.910 -0.333
PBr3 Phosphorus tribromide 14.066 14.380 -0.313
C5H8O Cyclopentanone 8.954 9.250 -0.296
CH2Cl2 Methylene chloride 6.365 6.659 -0.295
AsCl3 Arsenous trichloride 11.079 11.370 -0.292
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.236 6.499 -0.264
C3H6 Cyclopropane 5.382 5.640 -0.258
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.264 6.499 -0.236
NH2CH2CH2CH3 1-Propanamine 7.477 7.700 -0.223
CH3SCH3 Dimethyl sulfide 7.328 7.550 -0.222
C2H4O Ethylene oxide 4.220 4.431 -0.211
C5H10O 3-Pentanone 9.729 9.930 -0.201
NO2 Nitrogen dioxide 2.716 2.910 -0.194
CH2CHCHO Acrolein 6.198 6.379 -0.182
CH3CH2COOH Propanoic Acid 6.783 6.960 -0.178
CH3Br methyl bromide 5.433 5.610 -0.177
CH2CO Ketene 4.224 4.400 -0.176
N2O Nitrous oxide 2.829 2.998 -0.169
C4H10O Methyl propyl ether 8.692 8.860 -0.168
SeF6 Selenium hexafluoride 5.173 5.320 -0.147
Cl2CS Thiophosgene 9.427 9.573 -0.146
CH3CH2OH Ethanol 4.974 5.112 -0.139
AsH3 Arsine 5.330 5.468 -0.138
H2CO Formaldehyde 2.636 2.770 -0.134
H2Se Hydrogen selenide 4.637 4.770 -0.133
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.270 8.401 -0.131
CH3OCH3 Dimethyl ether 5.029 5.160 -0.131
CH2F2 Methane, difluoro- 2.631 2.761 -0.129
SO2 Sulfur dioxide 3.755 3.882 -0.128
CH3CCH propyne 5.424 5.550 -0.126
Cl2 Chlorine diatomic 4.487 4.610 -0.123
C2N2 Cyanogen 4.892 5.015 -0.123
CH3CH2CHO Propanal 6.229 6.350 -0.121
CH3CH2CH2CH3 Butane 7.899 8.020 -0.121
C6H5CHO benzaldehyde 12.681 12.800 -0.119
CHCCH2CH3 1-Butyne 7.291 7.410 -0.119
CH2Br2 dibromomethane 8.575 8.680 -0.105
NF3 Nitrogen trifluoride 2.711 2.810 -0.098
B2H6 Diborane 5.023 5.115 -0.092
C4H4O Furan 7.139 7.230 -0.090
HCN Hydrogen cyanide 2.503 2.593 -0.090
C2H4 Ethylene 4.100 4.188 -0.088
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.963 8.049 -0.086
OCS Carbonyl sulfide 5.004 5.090 -0.086
H2O Water 1.416 1.501 -0.085
SO3 Sulfur trioxide 4.214 4.297 -0.083
CH3CH2SH ethanethiol 7.306 7.380 -0.074
C2H5CN ethyl cyanide 6.172 6.240 -0.068
O2 Oxygen diatomic 1.494 1.562 -0.068
BF3 Borane, trifluoro- 2.358 2.420 -0.062
HBr hydrogen bromide 3.555 3.616 -0.061
CH3Cl Methyl chloride 4.357 4.416 -0.059
CH3NO2 Methane, nitro- 4.741 4.800 -0.059
CH3OH Methyl alcohol 3.156 3.210 -0.054
CHF3 Methane, trifluoro- 2.747 2.801 -0.054
GeF4 Germanium tetrafluoride 3.996 4.050 -0.053
N2H4 Hydrazine 3.409 3.460 -0.051
C2H2 Acetylene 3.437 3.487 -0.049
CH3CH2SH ethanethiol 7.330 7.380 -0.049
C6H12 hex-1-ene 11.607 11.650 -0.043
Si2H6 disilane 9.367 9.410 -0.042
CH3SOCH3 Dimethyl sulfoxide 7.931 7.969 -0.039
O2 Oxygen diatomic 1.532 1.562 -0.030
H2+ Hydrogen cation 0.441 0.469 -0.028
CO Carbon monoxide 1.930 1.953 -0.023
CH3COCH3 Acetone 6.250 6.270 -0.020
HCOOH Formic acid 3.299 3.319 -0.020
NO Nitric oxide 1.687 1.698 -0.012
CH3F Methyl fluoride 2.534 2.540 -0.006
CO2 Carbon dioxide 2.503 2.507 -0.005
CF3Cl Methane, chlorotrifluoro- 4.646 4.650 -0.004
CH2CHCHO Acrolein 6.376 6.379 -0.004
CH2CHCH3 Propene 5.993 5.990 0.004
CH2ClCH2OH 2-Chloroethanol 6.884 6.880 0.004
NH3 Ammonia 2.109 2.103 0.006
HCOOC2H5 Ethyl formate 6.887 6.880 0.006
SiH4 Silane 4.784 4.777 0.007
HF Hydrogen fluoride 0.809 0.800 0.009
F2SO Thionyl Fluoride 3.941 3.927 0.015
C4H10O 1-Butanol 8.587 8.570 0.018
H2S Hydrogen sulfide 3.650 3.631 0.019
C2H6 Ethane 4.248 4.226 0.022
CHONH2 formamide 4.102 4.080 0.022
CHONH2 formamide 4.103 4.080 0.023
C10H22 Decane 19.125 19.100 0.025
F2 Fluorine diatomic 1.187 1.160 0.026
N2 Nitrogen diatomic 1.741 1.710 0.031
CF3CHF2 pentafluoroethane 4.655 4.623 0.031
H2 Hydrogen diatomic 0.819 0.787 0.032
CH2CHCH2CH3 1-Butene 7.864 7.830 0.034
SF6 Sulfur Hexafluoride 4.529 4.490 0.039
HCl Hydrogen chloride 2.554 2.515 0.040
C2H6 Ethane 4.268 4.226 0.041
CF3Br Bromotrifluoromethane 5.697 5.650 0.047
HCOOH Formic acid 3.372 3.319 0.053
CH4 Methane 2.502 2.448 0.054
As4 Arsenic tetramer 17.351 17.293 0.057
C4H5N Pyrrole 8.000 7.940 0.060
C4H8O2 Ethyl acetate 8.681 8.620 0.061
C3H7OH 1-Propanol 6.733 6.670 0.063
C2H5Br Ethyl bromide 7.345 7.280 0.065
C3H4N2 1H-Imidazole 7.175 7.090 0.085
CH3NH2 methyl amine 3.842 3.754 0.088
CH3CN Acetonitrile 4.368 4.280 0.089
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.099 8.000 0.098
C3H6O3 1,3,5-Trioxane 7.162 7.020 0.143
C3H8 Propane 6.076 5.921 0.154
Br2 Bromine diatomic 6.590 6.431 0.159
CF2Cl2 difluorodichloromethane 6.538 6.370 0.167
C6H6 Benzene 10.134 9.959 0.174
C10H8 naphthalene 17.583 17.400 0.183
CH3CHO Acetaldehyde 4.510 4.278 0.232
CHCl3 Chloroform 8.368 8.129 0.239
PF5 Phosphorus pentafluoride 3.891 3.650 0.241
P Phosphorus atom 3.889 3.630 0.259
CH3SH Methanethiol 5.451 5.186 0.264
BBr3 Boron tribromide 11.638 11.351 0.288
CCl4 Carbon tetrachloride 10.310 10.002 0.308
PH3 Phosphine 4.575 4.237 0.338
CH2CCH2 allene 6.030 5.690 0.340
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 18.231 17.886 0.345
GeH4 Germane 5.264 4.770 0.494
C4H2 Diacetylene 7.315 6.811 0.505
C3F6 hexafluoropropene 6.383 5.838 0.545
C6H4Cl2 1,3-dichlorobenzene 14.614 13.729 0.885
N2 Nitrogen diatomic 2.908 1.710 1.198
C10H8 Azulene 19.232 15.520 3.712