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Comparison of polarizabilities for BLYP/cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.789    
CSe2 Carbon diselenide 9.481 11.269 -1.788
CH2CHCHCH2 1,3-Butadiene 7.370 8.881 -1.511
CHBr3 bromoform 10.549 11.840 -1.291
PBr3 Phosphorus tribromide 13.110 14.380 -1.270
AsCl3 Arsenous trichloride 10.237 11.370 -1.133
Cl2 Chlorine diatomic 3.478 4.610 -1.132
H2Se Hydrogen selenide 3.700 4.770 -1.070
Br2 Bromine diatomic 5.394 6.431 -1.037
BrCN Cyanogen bromide 4.797 5.824 -1.027
HBr hydrogen bromide 2.622 3.616 -0.993
CHFCl2 fluorodichloromethane 5.625 6.611 -0.986
CH2ClCHCl2 1,1,2-trichloroethane 9.301 10.260 -0.959
CH3Br methyl bromide 4.671 5.610 -0.939
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.516 8.401 -0.884
Cl Chlorine atom 1.316 2.180 -0.864
CCl3CHO trichloroacetaldehyde 9.664 10.500 -0.836
H2S Hydrogen sulfide 2.838 3.631 -0.792
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.724 6.499 -0.775
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.753 6.499 -0.747
GeCl4 Germanium Tetrachloride 11.748 12.490 -0.742
C16H10 Pyrene 28.995 29.720 -0.725
HCl Hydrogen chloride 1.802 2.515 -0.712
CF3Br Bromotrifluoromethane 4.953 5.650 -0.697
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.317 8.000 -0.683
Ar Argon atom 0.988 1.664 -0.677
(CH3)3CC(CH3)3 tetramethylbutane 14.935 15.610 -0.674
NO2 Nitrogen dioxide 2.260 2.910 -0.651
CH2FCl fluorochloromethane 3.875 4.509 -0.634
C6H5F Fluorobenzene 9.637 10.200 -0.563
N2O Nitrous oxide 2.441 2.998 -0.557
CH2ClCH2OH 2-Chloroethanol 6.336 6.880 -0.545
CH3CH2SH ethanethiol 6.835 7.380 -0.545
C2H4 Ethylene 3.661 4.188 -0.527
C2H8N2 Ethylenediamine 6.706 7.200 -0.495
C6H5OCH3 Anisole 12.607 13.100 -0.493
CHF2Cl difluorochloromethane 3.976 4.440 -0.463
C2N2 Cyanogen 4.552 5.015 -0.462
C6H5OH phenol 10.465 10.909 -0.444
B Boron atom 2.597 3.030 -0.433
CH3NO2 Methane, nitro- 4.378 4.800 -0.422
O2 Oxygen diatomic 1.145 1.562 -0.417
HCN Hydrogen cyanide 2.188 2.593 -0.405
NH3 Ammonia 1.700 2.103 -0.402
H2O Water 1.099 1.501 -0.402
O Oxygen atom 0.400 0.802 -0.402
NH2CH2CH2CH3 1-Propanamine 7.304 7.700 -0.396
CH2CHCHO Acrolein 5.985 6.379 -0.394
NO Nitric oxide 1.309 1.698 -0.389
H Hydrogen atom 0.281 0.667 -0.386
C6H4O2 parabenzoquinone 10.867 11.229 -0.363
C5H8O Cyclopentanone 8.897 9.250 -0.353
CHONH2 formamide 3.731 4.080 -0.348
CHONH2 formamide 3.732 4.080 -0.347
CH3CH2COOH Propanoic Acid 6.616 6.960 -0.344
SeF6 Selenium hexafluoride 4.980 5.320 -0.340
F2 Fluorine diatomic 0.823 1.160 -0.337
F Fluorine atom 0.242 0.557 -0.315
C14H10 Anthracene 26.388 26.700 -0.312
CH3OH Methyl alcohol 2.902 3.210 -0.307
SF6 Sulfur Hexafluoride 4.185 4.490 -0.305
C6H10O cyclohexanone 10.762 11.061 -0.298
CO2 Carbon dioxide 2.220 2.507 -0.288
GeF4 Germanium tetrafluoride 3.792 4.050 -0.258
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.797 8.049 -0.252
SiH4 Silane 4.527 4.777 -0.250
N2 Nitrogen diatomic 1.461 1.710 -0.249
CH3COCH2CH3 2-Butanone 7.942 8.190 -0.248
C3H7NO dimethylformamide 7.564 7.809 -0.245
CH2CHCH2CH2CH3 1-pentene 9.406 9.650 -0.244
HF Hydrogen fluoride 0.561 0.800 -0.239
C4H6O2 2,3-Butanedione 7.973 8.201 -0.228
CH3NH2 methyl amine 3.527 3.754 -0.226
CH3F Methyl fluoride 2.314 2.540 -0.226
CO Carbon monoxide 1.727 1.953 -0.226
CH2CHCH2CH3 1-Butene 7.605 7.830 -0.226
C6H5Cl chlorobenzene 11.638 11.861 -0.223
C6H5CHCH2 Styrene 14.193 14.409 -0.216
CH3CH2CH2CH3 Butane 7.818 8.020 -0.202
PH3 Phosphine 4.037 4.237 -0.200
C6H12 hex-1-ene 11.453 11.650 -0.197
HD Deuterium hydride 0.605 0.791 -0.185
H2 Hydrogen diatomic 0.605 0.787 -0.182
D2 Deuterium diatomic 0.605 0.783 -0.178
C6H5CH3 toluene 11.699 11.861 -0.162
C3H8O2 Methane, dimethoxy- 7.539 7.700 -0.161
FCN Cyanogen fluoride 2.394 2.550 -0.156
C5H11N Piperidine 10.179 10.320 -0.140
CH2CHCH2CH2CH3 1-pentene 9.522 9.650 -0.127
CH3CH(CH3)CH3 Isobutane 7.885 8.009 -0.125
CH4 Methane 2.328 2.448 -0.120
He Helium atom 0.095 0.208 -0.113
C2H6 Ethane 4.122 4.226 -0.105
C6H15N triethylamine 13.285 13.380 -0.095
C4H2 Diacetylene 6.738 6.811 -0.072
C4H10O 1-Butanol 8.501 8.570 -0.068
C5H11N Piperidine 10.258 10.320 -0.061
H2+ Hydrogen cation 0.414 0.469 -0.055
C3H7OH 1-Propanol 6.626 6.670 -0.043
C4H8O2 Ethyl acetate 8.644 8.620 0.025
CH3CHO Acetaldehyde 4.330 4.278 0.052
C3H5Cl 1-Propene, 3-chloro- 7.476 7.400 0.076
C3H7ONO Propyl nitrite 8.584 8.500 0.085
C9H20 Nonane 17.463 17.370 0.093
C6H4Cl2 1,3-dichlorobenzene 13.823 13.729 0.094
CO Carbon monoxide 2.077 1.953 0.124
C3H2N2 Malononitrile 5.942 5.790 0.153
C3H7ONO Propyl nitrite 8.687 8.500 0.187
C3H7OC3H7 di-n-propyl ether 12.407 12.219 0.187
C7H16 heptane 13.593 13.371 0.223
C6H5CN phenyl cyanide 12.257 11.981 0.276
C8H18 Octane 15.523 15.239 0.283
C3H7OC3H7 di-n-propyl ether 12.545 12.219 0.326
C12H10 biphenyl 20.792 19.640 1.152
C10H8 Azulene 18.481 15.520 2.961