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Comparison of polarizabilities for B3PW91/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.086    
C2F6 hexafluoroethane 4.060 6.819 -2.759
CH2ClCH2CH3 Propane, 1-chloro- 7.259 10.000 -2.741
CH2ClCH2CH3 Propane, 1-chloro- 7.339 10.000 -2.661
C6H5Br bromobenzene 12.262 14.700 -2.437
PBr3 Phosphorus tribromide 12.328 14.380 -2.052
C16H10 Pyrene 27.802 29.720 -1.918
CSe2 Carbon diselenide 9.362 11.269 -1.908
CHBr3 bromoform 9.979 11.840 -1.861
CH2CHCHCH2 1,3-Butadiene 7.108 8.881 -1.773
AsCl3 Arsenous trichloride 9.658 11.370 -1.713
GeCl4 Germanium Tetrachloride 10.969 12.490 -1.522
CH2Br2 dibromomethane 7.173 8.680 -1.507
CH2ClCHCl2 1,1,2-trichloroethane 8.810 10.260 -1.450
C14H10 Anthracene 25.255 26.700 -1.445
CCl3CHO trichloroacetaldehyde 9.075 10.500 -1.425
C2H3Br vinyl bromide 6.168 7.590 -1.422
HCCCl Chloroacetylene 4.676 6.070 -1.394
(CH3)3CC(CH3)3 tetramethylbutane 14.273 15.610 -1.337
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.116 8.401 -1.284
CHFCl2 fluorodichloromethane 5.349 6.611 -1.261
CH3CHBrCH3 i-propyl bromide 8.356 9.600 -1.244
Cl2 Chlorine diatomic 3.380 4.610 -1.230
Br2 Bromine diatomic 5.249 6.431 -1.182
BrCN Cyanogen bromide 4.646 5.824 -1.178
H2Se Hydrogen selenide 3.623 4.770 -1.147
CH3Br methyl bromide 4.516 5.610 -1.094
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.450 6.499 -1.049
HBr hydrogen bromide 2.582 3.616 -1.033
C6H5OCH3 Anisole 12.074 13.100 -1.025
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.482 6.499 -1.017
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.996 8.000 -1.005
O3 Ozone 2.100 3.079 -0.979
C10H8 naphthalene 16.426 17.400 -0.974
P Phosphorus atom 2.671 3.630 -0.959
CF3Br Bromotrifluoromethane 4.692 5.650 -0.958
CH3CH2SH ethanethiol 6.488 7.380 -0.892
C6H5F Fluorobenzene 9.311 10.200 -0.889
C6H12 Cyclohexane 10.116 11.000 -0.884
SeF6 Selenium hexafluoride 4.455 5.320 -0.865
Cl Chlorine atom 1.316 2.180 -0.864
CH3CH2CH2CN Butanenitrile 7.538 8.400 -0.862
C6H5OH phenol 10.050 10.909 -0.859
C2H8N2 Ethylenediamine 6.342 7.200 -0.858
C6H15N triethylamine 12.524 13.380 -0.856
H2S Hydrogen sulfide 2.778 3.631 -0.853
CH2ClCH2OH 2-Chloroethanol 6.034 6.880 -0.846
CH3CH2SH ethanethiol 6.549 7.380 -0.831
C4H5N Pyrrole 7.120 7.940 -0.819
C6H10O cyclohexanone 10.241 11.061 -0.819
C2H5Br Ethyl bromide 6.465 7.280 -0.816
C6H4O2 parabenzoquinone 10.418 11.229 -0.812
C3H8O2 Methane, dimethoxy- 6.889 7.700 -0.810
CH2FCl fluorochloromethane 3.705 4.509 -0.804
C6H5CHCH2 Styrene 13.617 14.409 -0.792
C5H8O Cyclopentanone 8.481 9.250 -0.768
CHCCH2CH3 1-Butyne 6.662 7.410 -0.748
NH2CH2CH2CH3 1-Propanamine 6.952 7.700 -0.747
HCl Hydrogen chloride 1.770 2.515 -0.745
CH3CH2CH2Br n-propyl bromide 8.340 9.070 -0.730
C9H20 Nonane 16.651 17.370 -0.719
NO2 Nitrogen dioxide 2.202 2.910 -0.708
CH3CH2COOH Propanoic Acid 6.264 6.960 -0.696
SF6 Sulfur Hexafluoride 3.798 4.490 -0.692
N2H4 Hydrazine 2.776 3.460 -0.684
Ar Argon atom 0.987 1.664 -0.677
C6H12 hex-1-ene 10.974 11.650 -0.676
C3H4N2 1H-Imidazole 6.414 7.090 -0.676
CHF2Cl difluorochloromethane 3.774 4.440 -0.666
CH3COCH2CH3 2-Butanone 7.542 8.190 -0.648
C5H11N Piperidine 9.672 10.320 -0.648
C4H6O2 2,3-Butanedione 7.555 8.201 -0.645
C3H7NO dimethylformamide 7.168 7.809 -0.641
CH2CHCHO Acrolein 5.746 6.379 -0.633
C6H5Cl chlorobenzene 11.229 11.861 -0.632
CH3NO2 Methane, nitro- 4.168 4.800 -0.632
C2N2 Cyanogen 4.396 5.015 -0.619
CH2CHCH2CH2CH3 1-pentene 9.032 9.650 -0.618
GeF4 Germanium tetrafluoride 3.435 4.050 -0.615
N2O Nitrous oxide 2.384 2.998 -0.614
C2H4 Ethylene 3.575 4.188 -0.612
C3H8O2 Methane, dimethoxy- 7.097 7.700 -0.603
C10H22 Decane 18.501 19.100 -0.599
CHONH2 formamide 3.495 4.080 -0.584
CHONH2 formamide 3.495 4.080 -0.584
C5H11N Piperidine 9.744 10.320 -0.576
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.477 8.049 -0.572
C6H5CH3 toluene 11.294 11.861 -0.567
C3H7ONO Propyl nitrite 7.968 8.500 -0.532
CH3CH2CH2CH3 Butane 7.493 8.020 -0.527
CH2CHCH2CH3 1-Butene 7.315 7.830 -0.516
CH2CHCH2CH2CH3 1-pentene 9.142 9.650 -0.508
O2 Oxygen diatomic 1.056 1.562 -0.506
C4H10O 1-Butanol 8.093 8.570 -0.477
NH3 Ammonia 1.628 2.103 -0.475
CH3COCH3 Acetone 5.804 6.270 -0.466
HCN Hydrogen cyanide 2.132 2.593 -0.461
CH3CH(CH3)CH3 Isobutane 7.548 8.009 -0.461
C4H8O2 Ethyl acetate 8.167 8.620 -0.453
H2O Water 1.048 1.501 -0.453
C6H4Cl2 1,3-dichlorobenzene 13.277 13.729 -0.453
C Carbon atom 1.314 1.760 -0.446
C3H7OC3H7 di-n-propyl ether 11.774 12.219 -0.445
N Nitrogen atom 0.658 1.100 -0.442
CH3OH Methyl alcohol 2.771 3.210 -0.439
C3H7ONO Propyl nitrite 8.062 8.500 -0.438
O2 Oxygen diatomic 1.130 1.562 -0.432
C8H18 Octane 14.813 15.239 -0.426
NO Nitric oxide 1.286 1.698 -0.412
B Boron atom 2.621 3.030 -0.409
O Oxygen atom 0.402 0.802 -0.400
C7H16 heptane 12.978 13.371 -0.392
CH3NH2 methyl amine 3.372 3.754 -0.382
H Hydrogen atom 0.286 0.667 -0.381
CO2 Carbon dioxide 2.134 2.507 -0.374
F2 Fluorine diatomic 0.798 1.160 -0.362
C3H7OH 1-Propanol 6.312 6.670 -0.358
SiH4 Silane 4.440 4.777 -0.337
C3H7OC3H7 di-n-propyl ether 11.894 12.219 -0.325
CH3F Methyl fluoride 2.218 2.540 -0.322
F Fluorine atom 0.242 0.557 -0.315
C4H2 Diacetylene 6.516 6.811 -0.295
PH3 Phosphine 3.951 4.237 -0.286
N2 Nitrogen diatomic 1.440 1.710 -0.271
CO Carbon monoxide 1.687 1.953 -0.266
HF Hydrogen fluoride 0.537 0.800 -0.263
C3H5Cl 1-Propene, 3-chloro- 7.141 7.400 -0.259
C2H6 Ethane 3.971 4.226 -0.256
FCN Cyanogen fluoride 2.302 2.550 -0.248
Ne Neon atom 0.155 0.381 -0.226
C2H6 Ethane 4.012 4.226 -0.215
CH4 Methane 2.251 2.448 -0.197
HD Deuterium hydride 0.600 0.791 -0.191
H2 Hydrogen diatomic 0.600 0.787 -0.187
D2 Deuterium diatomic 0.600 0.783 -0.183
C6H5CN phenyl cyanide 11.800 11.981 -0.180
CH3CHO Acetaldehyde 4.102 4.278 -0.176
C3H8 Propane 5.782 5.921 -0.139
He Helium atom 0.097 0.208 -0.112
H2+ Hydrogen cation 0.404 0.469 -0.066
CO Carbon monoxide 1.893 1.953 -0.060
C3H2N2 Malononitrile 5.736 5.790 -0.054
C12H10 biphenyl 19.916 19.640 0.276
C24H12 Coronene 42.835 42.499 0.335
B3N3H6 borazine 8.699 8.000 0.698
C10H8 Azulene 17.935 15.520 2.415