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Comparison of polarizabilities for BLYP/3-21G

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.235    
C16H10 Pyrene 24.613 29.720 -5.107
CHBr3 bromoform 7.203 11.840 -4.637
C14H10 Anthracene 22.287 26.700 -4.413
CSe2 Carbon diselenide 7.064 11.269 -4.205
TiCl4 Titanium tetrachloride 11.025 15.001 -3.976
HI Hydrogen iodide 1.943 5.453 -3.510
(CH3)3CC(CH3)3 tetramethylbutane 12.133 15.610 -3.477
PBr3 Phosphorus tribromide 11.023 14.380 -3.357
CH3I methyl iodide 3.973 7.325 -3.352
Br2 Bromine diatomic 3.120 6.431 -3.311
CH2CHCHCH2 1,3-Butadiene 5.767 8.881 -3.114
C9H20 Nonane 14.324 17.370 -3.046
C6H5CHCH2 Styrene 11.531 14.409 -2.878
GeCl4 Germanium Tetrachloride 9.616 12.490 -2.874
CH2ClCHCl2 1,1,2-trichloroethane 7.401 10.260 -2.859
C6H5OCH3 Anisole 10.287 13.100 -2.812
C6H4Cl2 1,3-dichlorobenzene 10.981 13.729 -2.748
C6H15N triethylamine 10.638 13.380 -2.742
BrCN Cyanogen bromide 3.162 5.824 -2.662
C6H5Cl chlorobenzene 9.236 11.861 -2.625
CCl3CHO trichloroacetaldehyde 7.877 10.500 -2.624
C6H5NH2 aniline 9.008 11.581 -2.572
CH3Br methyl bromide 3.047 5.610 -2.563
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.839 8.401 -2.562
C8H18 Octane 12.703 15.239 -2.536
C6H5OH phenol 8.384 10.909 -2.525
C6H5F Fluorobenzene 7.690 10.200 -2.510
C12H10 biphenyl 17.143 19.640 -2.497
AsCl3 Arsenous trichloride 8.895 11.370 -2.475
C6H4O2 parabenzoquinone 8.785 11.229 -2.444
HBr hydrogen bromide 1.173 3.616 -2.442
C6H5CH3 toluene 9.442 11.861 -2.419
H2Se Hydrogen selenide 2.355 4.770 -2.416
CF3Br Bromotrifluoromethane 3.241 5.650 -2.409
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.599 8.000 -2.402
C6H12 hex-1-ene 9.255 11.650 -2.395
Na Sodium atom 21.779 24.110 -2.331
C7H16 heptane 11.089 13.371 -2.282
Li Lithium atom 22.102 24.330 -2.228
CHFCl2 fluorodichloromethane 4.385 6.611 -2.225
C6H10O cyclohexanone 8.906 11.061 -2.154
Cl2 Chlorine diatomic 2.457 4.610 -2.153
CH2CHCH2CH2CH3 1-pentene 7.519 9.650 -2.131
C3H7OC3H7 di-n-propyl ether 10.129 12.219 -2.091
C6H5CN phenyl cyanide 9.944 11.981 -2.037
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.466 6.499 -2.033
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.468 6.499 -2.031
C2H8N2 Ethylenediamine 5.176 7.200 -2.024
CH2CHCH2CH2CH3 1-pentene 7.636 9.650 -2.014
CH3CH2SH ethanethiol 5.377 7.380 -2.003
C5H11N Piperidine 8.357 10.320 -1.963
C3H7OC3H7 di-n-propyl ether 10.273 12.219 -1.946
C4H2 Diacetylene 4.866 6.811 -1.945
C5H8O Cyclopentanone 7.307 9.250 -1.942
NH2CH2CH2CH3 1-Propanamine 5.771 7.700 -1.929
CH2ClCH2OH 2-Chloroethanol 4.961 6.880 -1.919
C4H6O2 2,3-Butanedione 6.286 8.201 -1.915
CH3COCH2CH3 2-Butanone 6.294 8.190 -1.896
C5H11N Piperidine 8.427 10.320 -1.892
C4H6O2 2,3-Butanedione 6.355 8.201 -1.846
C3H8O2 Methane, dimethoxy- 5.861 7.700 -1.839
C3H7NO dimethylformamide 5.989 7.809 -1.820
CH2CHCH2CH3 1-Butene 6.024 7.830 -1.807
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.251 8.049 -1.799
CH3CH2COOH Propanoic Acid 5.215 6.960 -1.745
CH3CH2CH2CH3 Butane 6.275 8.020 -1.744
Cl Chlorine atom 0.442 2.180 -1.738
CH2CHCHO Acrolein 4.642 6.379 -1.737
CH3CH(CH3)CH3 Isobutane 6.281 8.009 -1.728
C4H10O 1-Butanol 6.886 8.570 -1.684
H2S Hydrogen sulfide 1.953 3.631 -1.678
C4H8O2 Ethyl acetate 6.996 8.620 -1.624
C3H8O2 Methane, dimethoxy- 6.087 7.700 -1.613
HCl Hydrogen chloride 0.948 2.515 -1.566
CH2FCl fluorochloromethane 2.945 4.509 -1.565
C2N2 Cyanogen 3.459 5.015 -1.555
SeF6 Selenium hexafluoride 3.821 5.320 -1.499
C3H7ONO Propyl nitrite 7.035 8.500 -1.465
Ar Argon atom 0.214 1.664 -1.450
C2H4 Ethylene 2.739 4.188 -1.449
SiH4 Silane 3.334 4.777 -1.443
CHF2Cl difluorochloromethane 3.004 4.440 -1.435
C3H5Cl 1-Propene, 3-chloro- 5.987 7.400 -1.414
CHONH2 formamide 2.680 4.080 -1.399
CHONH2 formamide 2.680 4.080 -1.399
GeF4 Germanium tetrafluoride 2.693 4.050 -1.357
CH3NO2 Methane, nitro- 3.446 4.800 -1.354
C3H7OH 1-Propanol 5.321 6.670 -1.349
C3H7ONO Propyl nitrite 7.216 8.500 -1.284
NO2 Nitrogen dioxide 1.650 2.910 -1.261
N2O Nitrous oxide 1.786 2.998 -1.212
PH3 Phosphine 3.035 4.237 -1.202
C3H2N2 Malononitrile 4.645 5.790 -1.144
CH3NH2 methyl amine 2.680 3.754 -1.074
NH3 Ammonia 1.050 2.103 -1.053
HCN Hydrogen cyanide 1.543 2.593 -1.051
C2H6 Ethane 3.192 4.226 -1.034
CH3OH Methyl alcohol 2.236 3.210 -0.973
CH3CHO Acetaldehyde 3.327 4.278 -0.951
B Boron atom 2.090 3.030 -0.940
CO2 Carbon dioxide 1.586 2.507 -0.922
H2O Water 0.673 1.501 -0.828
FCN Cyanogen fluoride 1.725 2.550 -0.825
NO Nitric oxide 0.892 1.698 -0.806
SF6 Sulfur Hexafluoride 3.703 4.490 -0.787
CH3F Methyl fluoride 1.754 2.540 -0.786
O2 Oxygen diatomic 0.792 1.562 -0.770
CH4 Methane 1.730 2.448 -0.718
CO Carbon monoxide 1.257 1.953 -0.696
F2 Fluorine diatomic 0.478 1.160 -0.682
N2 Nitrogen diatomic 1.031 1.710 -0.679
N Nitrogen atom 0.442 1.100 -0.658
O Oxygen atom 0.181 0.802 -0.621
HF Hydrogen fluoride 0.275 0.800 -0.525
F Fluorine atom 0.068 0.557 -0.489
Ne Neon atom 0.018 0.381 -0.363
CO Carbon monoxide 1.642 1.953 -0.311
C10H8 Azulene 15.414 15.520 -0.106
Be Beryllium atom 5.771 5.600 0.171
CaO Calcium monoxide 12.882 2.841 10.041