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Comparison of polarizabilities for BLYP/6-31G

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.493    
Li Lithium atom 18.800 24.330 -5.530
CHBr3 bromoform 7.526 11.840 -4.314
CSe2 Carbon diselenide 7.254 11.269 -4.016
C16H10 Pyrene 25.857 29.720 -3.863
PBr3 Phosphorus tribromide 11.082 14.380 -3.298
TiCl4 Titanium tetrachloride 11.713 15.001 -3.287
C14H10 Anthracene 23.422 26.700 -3.278
Na Sodium atom 20.862 24.110 -3.247
Br2 Bromine diatomic 3.307 6.431 -3.124
(CH3)3CC(CH3)3 tetramethylbutane 12.776 15.610 -2.833
CH2CHCHCH2 1,3-Butadiene 6.164 8.881 -2.717
CH2ClCHCl2 1,1,2-trichloroethane 7.722 10.260 -2.538
C9H20 Nonane 14.958 17.370 -2.412
CH3Br methyl bromide 3.227 5.610 -2.383
HBr hydrogen bromide 1.240 3.616 -2.376
BrCN Cyanogen bromide 3.477 5.824 -2.346
H2Se Hydrogen selenide 2.439 4.770 -2.331
GeCl4 Germanium Tetrachloride 10.212 12.490 -2.279
C6H5OCH3 Anisole 10.865 13.100 -2.235
AsCl3 Arsenous trichloride 9.143 11.370 -2.227
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.184 8.401 -2.217
CCl3CHO trichloroacetaldehyde 8.325 10.500 -2.176
C6H5CHCH2 Styrene 12.236 14.409 -2.173
C6H15N triethylamine 11.217 13.380 -2.162
C6H4Cl2 1,3-dichlorobenzene 11.602 13.729 -2.127
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.884 8.000 -2.117
CF3Br Bromotrifluoromethane 3.579 5.650 -2.071
C6H5Cl chlorobenzene 9.797 11.861 -2.064
CHFCl2 fluorodichloromethane 4.550 6.611 -2.060
Cl2 Chlorine diatomic 2.559 4.610 -2.051
C6H5F Fluorobenzene 8.198 10.200 -2.002
C6H5OH phenol 8.918 10.909 -1.992
C8H18 Octane 13.277 15.239 -1.962
C6H12 hex-1-ene 9.730 11.650 -1.920
C6H5CH3 toluene 10.008 11.861 -1.853
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.688 6.499 -1.812
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.694 6.499 -1.806
C7H16 heptane 11.602 13.371 -1.769
C2H8N2 Ethylenediamine 5.456 7.200 -1.744
CH2CHCH2CH2CH3 1-pentene 7.948 9.650 -1.701
CH2ClCH2OH 2-Chloroethanol 5.195 6.880 -1.685
Cl Chlorine atom 0.502 2.180 -1.678
CH3CH2SH ethanethiol 5.714 7.380 -1.665
C6H10O cyclohexanone 9.410 11.061 -1.650
C6H4O2 parabenzoquinone 9.582 11.229 -1.648
NH2CH2CH2CH3 1-Propanamine 6.068 7.700 -1.632
CH2CHCH2CH2CH3 1-pentene 8.048 9.650 -1.601
C3H7OC3H7 di-n-propyl ether 10.621 12.219 -1.599
C4H2 Diacetylene 5.246 6.811 -1.565
C5H8O Cyclopentanone 7.713 9.250 -1.537
H2S Hydrogen sulfide 2.121 3.631 -1.510
C5H11N Piperidine 8.814 10.320 -1.506
CH3COCH2CH3 2-Butanone 6.689 8.190 -1.501
HCl Hydrogen chloride 1.035 2.515 -1.480
C3H7OC3H7 di-n-propyl ether 10.754 12.219 -1.465
CH2CHCH2CH3 1-Butene 6.370 7.830 -1.460
CH2FCl fluorochloromethane 3.062 4.509 -1.447
C5H11N Piperidine 8.878 10.320 -1.441
C4H6O2 2,3-Butanedione 6.766 8.201 -1.434
CH3CH2CH2CH3 Butane 6.597 8.020 -1.423
C12H10 biphenyl 18.222 19.640 -1.418
Ar Argon atom 0.247 1.664 -1.417
CH3CH(CH3)CH3 Isobutane 6.622 8.009 -1.388
C3H7NO dimethylformamide 6.422 7.809 -1.387
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.672 8.049 -1.377
CH3CH2COOH Propanoic Acid 5.601 6.960 -1.359
C4H10O 1-Butanol 7.219 8.570 -1.350
CH2CHCHO Acrolein 5.053 6.379 -1.326
C6H5CN phenyl cyanide 10.682 11.981 -1.299
SiH4 Silane 3.479 4.777 -1.298
CHF2Cl difluorochloromethane 3.161 4.440 -1.278
C2H4 Ethylene 2.929 4.188 -1.259
C3H8O2 Methane, dimethoxy- 6.445 7.700 -1.254
C4H8O2 Ethyl acetate 7.427 8.620 -1.193
C2N2 Cyanogen 3.883 5.015 -1.132
CHONH2 formamide 2.995 4.080 -1.085
CHONH2 formamide 2.995 4.080 -1.085
C3H7OH 1-Propanol 5.586 6.670 -1.084
PH3 Phosphine 3.159 4.237 -1.077
C3H5Cl 1-Propene, 3-chloro- 6.324 7.400 -1.077
B Boron atom 1.974 3.030 -1.056
CH3NO2 Methane, nitro- 3.744 4.800 -1.056
NH3 Ammonia 1.050 2.103 -1.053
NO2 Nitrogen dioxide 1.908 2.910 -1.002
C3H7ONO Propyl nitrite 7.554 8.500 -0.946
CH3NH2 methyl amine 2.808 3.754 -0.946
N2O Nitrous oxide 2.067 2.998 -0.930
GeF4 Germanium tetrafluoride 3.168 4.050 -0.882
C2H6 Ethane 3.345 4.226 -0.881
HCN Hydrogen cyanide 1.716 2.593 -0.877
CH3OH Methyl alcohol 2.354 3.210 -0.856
C3H7ONO Propyl nitrite 7.691 8.500 -0.809
H2O Water 0.720 1.501 -0.781
C3H2N2 Malononitrile 5.085 5.790 -0.705
CH3CHO Acetaldehyde 3.580 4.278 -0.698
CH3F Methyl fluoride 1.846 2.540 -0.694
CO2 Carbon dioxide 1.843 2.507 -0.665
NO Nitric oxide 1.052 1.698 -0.646
O2 Oxygen diatomic 0.921 1.562 -0.641
CH4 Methane 1.825 2.448 -0.623
FCN Cyanogen fluoride 1.955 2.550 -0.595
SeF6 Selenium hexafluoride 4.738 5.320 -0.582
O Oxygen atom 0.226 0.802 -0.576
F2 Fluorine diatomic 0.587 1.160 -0.573
CO Carbon monoxide 1.394 1.953 -0.559
N2 Nitrogen diatomic 1.215 1.710 -0.496
HF Hydrogen fluoride 0.305 0.800 -0.495
F Fluorine atom 0.093 0.557 -0.464
Ne Neon atom 0.035 0.381 -0.346
Be Beryllium atom 5.260 5.600 -0.340
CO Carbon monoxide 1.768 1.953 -0.185
SF6 Sulfur Hexafluoride 4.780 4.490 0.290
C10H8 Azulene 16.254 15.520 0.734
CaO Calcium monoxide 12.846 2.841 10.005