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Comparison of polarizabilities for B3PW91/6-31G

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 3.402    
C16H10 Pyrene 24.779 29.720 -4.941
CHBr3 bromoform 7.009 11.840 -4.831
C14H10 Anthracene 22.392 26.700 -4.308
PBr3 Phosphorus tribromide 10.329 14.380 -4.050
CSe2 Carbon diselenide 7.234 11.269 -4.035
TiCl4 Titanium tetrachloride 11.026 15.001 -3.975
Li Lithium atom 20.573 24.330 -3.757
(CH3)3CC(CH3)3 tetramethylbutane 12.393 15.610 -3.216
Br2 Bromine diatomic 3.298 6.431 -3.134
GeCl4 Germanium Tetrachloride 9.377 12.490 -3.114
CH2ClCHCl2 1,1,2-trichloroethane 7.221 10.260 -3.039
C9H20 Nonane 14.456 17.370 -2.914
CH2CHCHCH2 1,3-Butadiene 5.979 8.881 -2.902
CCl3CHO trichloroacetaldehyde 7.656 10.500 -2.845
AsCl3 Arsenous trichloride 8.636 11.370 -2.734
C6H5OCH3 Anisole 10.406 13.100 -2.694
C6H4Cl2 1,3-dichlorobenzene 11.077 13.729 -2.652
C6H5CHCH2 Styrene 11.762 14.409 -2.648
C6H15N triethylamine 10.753 13.380 -2.627
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.788 8.401 -2.612
BrCN Cyanogen bromide 3.340 5.824 -2.483
CH3Br methyl bromide 3.144 5.610 -2.466
C6H5Cl chlorobenzene 9.428 11.861 -2.432
HBr hydrogen bromide 1.220 3.616 -2.396
C8H18 Octane 12.844 15.239 -2.396
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.635 8.000 -2.365
H2Se Hydrogen selenide 2.417 4.770 -2.353
CHFCl2 fluorodichloromethane 4.265 6.611 -2.346
C6H5OH phenol 8.565 10.909 -2.345
CF3Br Bromotrifluoromethane 3.336 5.650 -2.314
C6H5F Fluorobenzene 7.913 10.200 -2.287
C12H10 biphenyl 17.391 19.640 -2.249
C6H12 hex-1-ene 9.430 11.650 -2.220
C6H5CH3 toluene 9.692 11.861 -2.168
C7H16 heptane 11.237 13.371 -2.134
Cl2 Chlorine diatomic 2.538 4.610 -2.072
C2H8N2 Ethylenediamine 5.144 7.200 -2.057
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.464 6.499 -2.035
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.479 6.499 -2.020
C3H7OC3H7 di-n-propyl ether 10.210 12.219 -2.009
C6H10O cyclohexanone 9.077 11.061 -1.984
C6H4O2 parabenzoquinone 9.255 11.229 -1.975
CH2ClCH2OH 2-Chloroethanol 4.944 6.880 -1.936
CH2CHCH2CH2CH3 1-pentene 7.726 9.650 -1.923
C3H7OC3H7 di-n-propyl ether 10.317 12.219 -1.903
NH2CH2CH2CH3 1-Propanamine 5.826 7.700 -1.873
C5H11N Piperidine 8.479 10.320 -1.841
CH3CH2SH ethanethiol 5.540 7.380 -1.840
CH2CHCH2CH2CH3 1-pentene 7.817 9.650 -1.833
C3H8O2 Methane, dimethoxy- 5.869 7.700 -1.831
C5H8O Cyclopentanone 7.449 9.250 -1.801
C5H11N Piperidine 8.544 10.320 -1.776
CH3COCH2CH3 2-Butanone 6.453 8.190 -1.737
C4H2 Diacetylene 5.094 6.811 -1.716
C4H6O2 2,3-Butanedione 6.485 8.201 -1.715
C6H5CN phenyl cyanide 10.289 11.981 -1.691
Cl Chlorine atom 0.495 2.180 -1.685
C3H7NO dimethylformamide 6.140 7.809 -1.669
CH2CHCH2CH3 1-Butene 6.203 7.830 -1.627
C4H10O 1-Butanol 6.945 8.570 -1.625
CH3CH2COOH Propanoic Acid 5.342 6.960 -1.619
CH2FCl fluorochloromethane 2.907 4.509 -1.602
C3H8O2 Methane, dimethoxy- 6.098 7.700 -1.601
CH3CH2CH2CH3 Butane 6.434 8.020 -1.586
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.475 8.049 -1.574
CH3CH(CH3)CH3 Isobutane 6.454 8.009 -1.555
C4H8O2 Ethyl acetate 7.074 8.620 -1.546
H2S Hydrogen sulfide 2.090 3.631 -1.540
HCl Hydrogen chloride 1.013 2.515 -1.502
CH2CHCHO Acrolein 4.894 6.379 -1.485
CHF2Cl difluorochloromethane 2.959 4.440 -1.480
C3H7ONO Propyl nitrite 7.073 8.500 -1.427
Ar Argon atom 0.242 1.664 -1.423
C3H5Cl 1-Propene, 3-chloro- 6.014 7.400 -1.386
SiH4 Silane 3.427 4.777 -1.350
C3H7ONO Propyl nitrite 7.183 8.500 -1.317
C2H4 Ethylene 2.889 4.188 -1.298
C3H7OH 1-Propanol 5.375 6.670 -1.294
CHONH2 formamide 2.820 4.080 -1.259
CHONH2 formamide 2.820 4.080 -1.259
GeF4 Germanium tetrafluoride 2.799 4.050 -1.251
C2N2 Cyanogen 3.782 5.015 -1.233
CH3NO2 Methane, nitro- 3.603 4.800 -1.196
NH3 Ammonia 0.971 2.103 -1.132
PH3 Phosphine 3.117 4.237 -1.120
SeF6 Selenium hexafluoride 4.224 5.320 -1.095
CH3NH2 methyl amine 2.680 3.754 -1.074
NO2 Nitrogen dioxide 1.882 2.910 -1.029
B Boron atom 2.042 3.030 -0.988
N2O Nitrous oxide 2.017 2.998 -0.980
CH3OH Methyl alcohol 2.251 3.210 -0.959
C2H6 Ethane 3.284 4.226 -0.942
HCN Hydrogen cyanide 1.692 2.593 -0.902
C3H2N2 Malononitrile 4.929 5.790 -0.861
H2O Water 0.658 1.501 -0.843
CH3CHO Acetaldehyde 3.453 4.278 -0.826
CH3F Methyl fluoride 1.782 2.540 -0.758
O2 Oxygen diatomic 0.830 1.562 -0.732
CO2 Carbon dioxide 1.790 2.507 -0.718
FCN Cyanogen fluoride 1.887 2.550 -0.663
NO Nitric oxide 1.043 1.698 -0.656
CH4 Methane 1.804 2.448 -0.644
O2 Oxygen diatomic 0.922 1.562 -0.640
CO Carbon monoxide 1.383 1.953 -0.570
O Oxygen atom 0.232 0.802 -0.570
F2 Fluorine diatomic 0.593 1.160 -0.568
HF Hydrogen fluoride 0.284 0.800 -0.517
N2 Nitrogen diatomic 1.207 1.710 -0.503
F Fluorine atom 0.094 0.557 -0.463
Ne Neon atom 0.035 0.381 -0.346
CO Carbon monoxide 1.615 1.953 -0.338
Be Beryllium atom 5.447 5.600 -0.153
SF6 Sulfur Hexafluoride 4.339 4.490 -0.151
Na Sodium atom 24.370 24.110 0.261
C10H8 Azulene 15.803 15.520 0.283
CaO Calcium monoxide 15.084 2.841 12.243