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Comparison of polarizabilities for mPW1PW91/6-31+G**

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.427    
Li Lithium atom 21.641 24.330 -2.689
TiCl4 Titanium tetrachloride 12.758 15.001 -2.243
PBr3 Phosphorus tribromide 12.318 14.380 -2.062
CSe2 Carbon diselenide 9.234 11.269 -2.035
AsCl3 Arsenous trichloride 9.451 11.370 -1.919
GeCl4 Germanium Tetrachloride 10.608 12.490 -1.883
CHBr3 bromoform 10.171 11.840 -1.669
(CH3)3CC(CH3)3 tetramethylbutane 13.960 15.610 -1.650
CH2ClCHCl2 1,1,2-trichloroethane 8.679 10.260 -1.582
CH2CHCHCH2 1,3-Butadiene 7.352 8.881 -1.529
Cl2 Chlorine diatomic 3.093 4.610 -1.517
C9H20 Nonane 15.976 17.370 -1.395
CCl3CHO trichloroacetaldehyde 9.175 10.500 -1.326
H2Se Hydrogen selenide 3.473 4.770 -1.297
CHFCl2 fluorodichloromethane 5.333 6.611 -1.278
C16H10 Pyrene 28.522 29.720 -1.198
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.804 8.000 -1.196
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.212 8.401 -1.189
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.319 6.499 -1.180
CH3Br methyl bromide 4.431 5.610 -1.179
Br2 Bromine diatomic 5.262 6.431 -1.169
Cl Chlorine atom 1.036 2.180 -1.144
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.368 6.499 -1.132
C6H15N triethylamine 12.251 13.380 -1.129
BrCN Cyanogen bromide 4.697 5.824 -1.127
SiH4 Silane 3.683 4.777 -1.094
HBr hydrogen bromide 2.524 3.616 -1.091
H2S Hydrogen sulfide 2.571 3.631 -1.060
C8H18 Octane 14.208 15.239 -1.031
CH2ClCH2OH 2-Chloroethanol 5.865 6.880 -1.016
HCl Hydrogen chloride 1.536 2.515 -0.979
C3H8O2 Methane, dimethoxy- 6.729 7.700 -0.971
CH3CH2SH ethanethiol 6.410 7.380 -0.970
C7H16 heptane 12.446 13.371 -0.925
NH2CH2CH2CH3 1-Propanamine 6.791 7.700 -0.909
Ar Argon atom 0.762 1.664 -0.902
CH2FCl fluorochloromethane 3.618 4.509 -0.892
C3H7OC3H7 di-n-propyl ether 11.342 12.219 -0.877
C6H10O cyclohexanone 10.188 11.061 -0.873
CH3CH2CH2CH3 Butane 7.160 8.020 -0.860
C3H7OC3H7 di-n-propyl ether 11.373 12.219 -0.846
C2H8N2 Ethylenediamine 6.380 7.200 -0.820
C6H12 hex-1-ene 10.835 11.650 -0.815
PH3 Phosphine 3.425 4.237 -0.812
C6H5OCH3 Anisole 12.294 13.100 -0.806
C5H8O Cyclopentanone 8.445 9.250 -0.805
CH3COCH2CH3 2-Butanone 7.385 8.190 -0.805
C14H10 Anthracene 25.907 26.700 -0.793
C4H10O 1-Butanol 7.788 8.570 -0.782
C5H11N Piperidine 9.541 10.320 -0.779
CH3CH(CH3)CH3 Isobutane 7.261 8.009 -0.749
C3H7NO dimethylformamide 7.069 7.809 -0.740
CH3CH2COOH Propanoic Acid 6.224 6.960 -0.737
C5H11N Piperidine 9.607 10.320 -0.713
CH2CHCH2CH2CH3 1-pentene 8.937 9.650 -0.713
CF3Br Bromotrifluoromethane 4.961 5.650 -0.689
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.399 8.049 -0.651
C4H8O2 Ethyl acetate 7.992 8.620 -0.628
C2N2 Cyanogen 4.387 5.015 -0.627
H Hydrogen atom 0.039 0.667 -0.627
C4H6O2 2,3-Butanedione 7.573 8.201 -0.627
CHF2Cl difluorochloromethane 3.832 4.440 -0.607
C3H7OH 1-Propanol 6.064 6.670 -0.605
C2H4 Ethylene 3.597 4.188 -0.591
CH2CHCH2CH2CH3 1-pentene 9.062 9.650 -0.587
C6H5F Fluorobenzene 9.626 10.200 -0.574
C2H6 Ethane 3.655 4.226 -0.571
CH3OH Methyl alcohol 2.643 3.210 -0.567
C3H7ONO Propyl nitrite 7.944 8.500 -0.556
CH2CHCH2CH3 1-Butene 7.284 7.830 -0.547
NH3 Ammonia 1.564 2.103 -0.539
CH3COCH3 Acetone 5.753 6.270 -0.516
CH3NH2 methyl amine 3.249 3.754 -0.505
H2O Water 1.003 1.501 -0.498
HCN Hydrogen cyanide 2.097 2.593 -0.496
N2O Nitrous oxide 2.503 2.998 -0.494
C3H7ONO Propyl nitrite 8.010 8.500 -0.490
CHONH2 formamide 3.615 4.080 -0.465
CHONH2 formamide 3.615 4.080 -0.465
CH3NO2 Methane, nitro- 4.336 4.800 -0.464
C6H5OH phenol 10.446 10.909 -0.464
NO2 Nitrogen dioxide 2.449 2.910 -0.461
C4H2 Diacetylene 6.350 6.811 -0.461
C10H8 naphthalene 16.943 17.400 -0.457
C6H5CHCH2 Styrene 13.952 14.409 -0.457
CH2CHCHO Acrolein 5.934 6.379 -0.445
CH4 Methane 2.006 2.448 -0.442
C6H5Cl chlorobenzene 11.434 11.861 -0.426
B Boron atom 2.609 3.030 -0.421
CH3F Methyl fluoride 2.120 2.540 -0.419
HD Deuterium hydride 0.374 0.791 -0.416
H2 Hydrogen diatomic 0.374 0.787 -0.413
D2 Deuterium diatomic 0.374 0.783 -0.409
SeF6 Selenium hexafluoride 4.919 5.320 -0.401
C6H4Cl2 1,3-dichlorobenzene 13.360 13.729 -0.370
GeF4 Germanium tetrafluoride 3.694 4.050 -0.356
O2 Oxygen diatomic 1.216 1.562 -0.346
C6H5CH3 toluene 11.529 11.861 -0.332
CO2 Carbon dioxide 2.176 2.507 -0.331
O Oxygen atom 0.472 0.802 -0.330
C6H4O2 parabenzoquinone 10.934 11.229 -0.295
NO Nitric oxide 1.409 1.698 -0.289
O2 Oxygen diatomic 1.285 1.562 -0.277
SF6 Sulfur Hexafluoride 4.225 4.490 -0.265
HF Hydrogen fluoride 0.560 0.800 -0.241
F Fluorine atom 0.339 0.557 -0.218
CO Carbon monoxide 1.736 1.953 -0.217
FCN Cyanogen fluoride 2.334 2.550 -0.216
C3H5Cl 1-Propene, 3-chloro- 7.190 7.400 -0.210
CH3CHO Acetaldehyde 4.070 4.278 -0.209
N2 Nitrogen diatomic 1.526 1.710 -0.184
F2 Fluorine diatomic 0.989 1.160 -0.172
H2+ Hydrogen cation 0.307 0.469 -0.163
He Helium atom 0.058 0.208 -0.151
Ne Neon atom 0.264 0.381 -0.117
C3H2N2 Malononitrile 5.793 5.790 0.004
CO Carbon monoxide 1.999 1.953 0.045
C6H5CN phenyl cyanide 12.176 11.981 0.195
Na Sodium atom 24.759 24.110 0.649
Be Beryllium atom 6.392 5.600 0.792
C12H10 biphenyl 20.526 19.640 0.886
C10H8 Azulene 18.644 15.520 3.124
CaO Calcium monoxide 12.937 2.841 10.097