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

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 8.027    
SiH3Cl chlorosilane 4.979 9.113 -4.135
ClF3 Chlorine trifluoride 3.710 7.483 -3.774
ClF3 Chlorine trifluoride 4.375 7.483 -3.108
CH2ClCH2CH3 Propane, 1-chloro- 6.991 10.000 -3.009
CH2ClCH2CH3 Propane, 1-chloro- 7.046 10.000 -2.954
Li Lithium atom 21.641 24.330 -2.689
TiCl4 Titanium tetrachloride 12.758 15.001 -2.243
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.664 17.886 -2.222
C6H5Br bromobenzene 12.634 14.700 -2.066
PBr3 Phosphorus tribromide 12.318 14.380 -2.062
CSe2 Carbon diselenide 9.234 11.269 -2.035
BCl3 Borane, trichloro- 6.747 8.700 -1.953
AsCl3 Arsenous trichloride 9.451 11.370 -1.919
CS2 Carbon disulfide 6.838 8.749 -1.911
GeCl4 Germanium Tetrachloride 10.608 12.490 -1.883
BeH2 beryllium dihydride 2.480 4.340 -1.861
CHBr3 bromoform 10.171 11.840 -1.669
(CH3)3CC(CH3)3 tetramethylbutane 13.960 15.610 -1.650
HCCCl Chloroacetylene 4.427 6.070 -1.643
CH2Cl2 Methylene chloride 5.056 6.659 -1.604
CH2ClCHCl2 1,1,2-trichloroethane 8.679 10.260 -1.582
Cl2CS Thiophosgene 8.001 9.573 -1.571
CH2CHCHCH2 1,3-Butadiene 7.352 8.881 -1.529
Cl2 Chlorine diatomic 3.093 4.610 -1.517
P Phosphorus atom 2.159 3.630 -1.471
CH2Br2 dibromomethane 7.260 8.680 -1.420
C9H20 Nonane 15.976 17.370 -1.395
Si2H6 disilane 8.024 9.410 -1.386
C10H22 Decane 17.746 19.100 -1.353
CCl3CHO trichloroacetaldehyde 9.175 10.500 -1.326
H2Se Hydrogen selenide 3.473 4.770 -1.297
CCl4 Carbon tetrachloride 8.712 10.002 -1.291
CH3CHBrCH3 i-propyl bromide 8.312 9.600 -1.288
C2H3Br vinyl bromide 6.307 7.590 -1.283
CHFCl2 fluorodichloromethane 5.333 6.611 -1.278
AsH3 Arsine 4.197 5.468 -1.271
CHCl3 Chloroform 6.897 8.129 -1.233
As4 Arsenic tetramer 16.093 17.293 -1.201
C16H10 Pyrene 28.522 29.720 -1.198
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.804 8.000 -1.196
CH3SCH3 Dimethyl sulfide 6.358 7.550 -1.192
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
C6H12 Cyclohexane 9.824 11.000 -1.176
C2H4S Thiirane 5.735 6.910 -1.175
Br2 Bromine diatomic 5.262 6.431 -1.169
Cl Chlorine atom 1.036 2.180 -1.144
BBr3 Boron tribromide 10.214 11.351 -1.137
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 -1.095
HBr hydrogen bromide 2.524 3.616 -1.091
CH3CH2SH ethanethiol 6.315 7.380 -1.064
H2S Hydrogen sulfide 2.570 3.631 -1.060
CH3Cl Methyl chloride 3.359 4.416 -1.056
C8H18 Octane 14.208 15.239 -1.031
CH2ClCH2OH 2-Chloroethanol 5.865 6.880 -1.016
CH3CH2CH2CN Butanenitrile 7.394 8.400 -1.006
C4H10O Methyl propyl ether 7.875 8.860 -0.985
HCl Hydrogen chloride 1.536 2.515 -0.978
C2H6O2S Dimethyl sulfone 7.427 8.401 -0.973
C3H8O2 Methane, dimethoxy- 6.729 7.700 -0.971
CH3CH2SH ethanethiol 6.410 7.380 -0.970
OCS Carbonyl sulfide 4.150 5.090 -0.940
C7H16 heptane 12.446 13.371 -0.925
C5H10 Cyclopentane 8.251 9.170 -0.918
C5H10O 3-Pentanone 9.018 9.930 -0.912
NH2CH2CH2CH3 1-Propanamine 6.789 7.700 -0.911
Ar Argon atom 0.762 1.664 -0.902
CH2FCl fluorochloromethane 3.618 4.509 -0.892
CF2Cl2 difluorodichloromethane 5.480 6.370 -0.891
C3H7OC3H7 di-n-propyl ether 11.342 12.219 -0.877
C6H10O cyclohexanone 10.188 11.061 -0.873
CHCCH2CH3 1-Butyne 6.539 7.410 -0.870
C2H5Br Ethyl bromide 6.413 7.280 -0.867
CH3CCH propyne 4.694 5.550 -0.856
C3H7OC3H7 di-n-propyl ether 11.373 12.219 -0.846
CH3CH2CH2Br n-propyl bromide 8.234 9.070 -0.836
N2O4 Dinitrogen tetroxide 5.670 6.495 -0.825
C2H8N2 Ethylenediamine 6.380 7.200 -0.820
CH3CH2CH2CH3 Butane 7.200 8.020 -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
CH3OCH3 Dimethyl ether 4.408 5.160 -0.752
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
CH3CH2OH Ethanol 4.377 5.112 -0.736
CH3SH Methanethiol 4.461 5.186 -0.725
CH3SOCH3 Dimethyl sulfoxide 7.255 7.969 -0.714
C5H11N Piperidine 9.607 10.320 -0.713
CH2CHCH2CH2CH3 1-pentene 8.937 9.650 -0.713
CF3Cl Methane, chlorotrifluoro- 3.947 4.650 -0.703
C3H6 Cyclopropane 4.939 5.640 -0.701
C2H2 Acetylene 2.792 3.487 -0.695
CF3Br Bromotrifluoromethane 4.961 5.650 -0.689
CH2CO Ketene 3.717 4.400 -0.682
C6H5CHO benzaldehyde 12.124 12.800 -0.677
CH2CHCHO Acrolein 5.715 6.379 -0.665
N2H4 Hydrazine 2.802 3.460 -0.658
C2H4O Ethylene oxide 3.779 4.431 -0.652
CH3CH2CHO Propanal 5.698 6.350 -0.652
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.399 8.049 -0.651
O3 Ozone 2.440 3.079 -0.639
C10H16 adamantane 15.294 15.930 -0.636
C4H8O2 Ethyl acetate 7.992 8.620 -0.628
C2N2 Cyanogen 4.387 5.015 -0.627
C4H6O2 2,3-Butanedione 7.573 8.201 -0.627
C2H5CN ethyl cyanide 5.622 6.240 -0.618
CHF2Cl difluorochloromethane 3.832 4.440 -0.607
C3H7OH 1-Propanol 6.064 6.670 -0.605
B2H6 Diborane 4.513 5.115 -0.602
C2H4 Ethylene 3.595 4.188 -0.593
C3H7OH 1-Propanol 6.077 6.670 -0.592
CH2CHCH2CH2CH3 1-pentene 9.062 9.650 -0.587
HCOOC2H5 Ethyl formate 6.294 6.880 -0.586
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
C4H4O Furan 6.670 7.230 -0.559
C3H7ONO Propyl nitrite 7.944 8.500 -0.556
CH2CHCH2CH3 1-Butene 7.284 7.830 -0.547
NH3 Ammonia 1.563 2.103 -0.539
H2CO Formaldehyde 2.235 2.770 -0.535
CH2CHCH3 Propene 5.467 5.990 -0.523
CH3COCH3 Acetone 5.752 6.270 -0.517
C2H6 Ethane 3.719 4.226 -0.507
CH3NH2 methyl amine 3.249 3.754 -0.505
H2O Water 1.003 1.501 -0.498
CH2F2 Methane, difluoro- 2.268 2.761 -0.493
C3H7ONO Propyl nitrite 8.010 8.500 -0.490
HCN Hydrogen cyanide 2.105 2.593 -0.488
N2O Nitrous oxide 2.526 2.998 -0.472
SO2 Sulfur dioxide 3.414 3.882 -0.469
CH3NO2 Methane, nitro- 4.335 4.800 -0.465
CHONH2 formamide 3.615 4.080 -0.465
CHONH2 formamide 3.615 4.080 -0.465
C6H5OH phenol 10.446 10.909 -0.464
C4H2 Diacetylene 6.350 6.811 -0.461
C4H5N Pyrrole 7.480 7.940 -0.460
NO2 Nitrogen dioxide 2.450 2.910 -0.460
C10H8 naphthalene 16.943 17.400 -0.457
C6H5CHCH2 Styrene 13.952 14.409 -0.457
C3H8 Propane 5.470 5.921 -0.452
CH2CHCHO Acrolein 5.934 6.379 -0.445
CH4 Methane 2.006 2.448 -0.442
GeH4 Germane 4.336 4.770 -0.434
C6H5Cl chlorobenzene 11.434 11.861 -0.426
B Boron atom 2.609 3.030 -0.421
CH3F Methyl fluoride 2.120 2.540 -0.420
HD Deuterium hydride 0.374 0.791 -0.416
CF3CH2F 1,1,1,2-tetrafluoroethane 4.134 4.549 -0.416
H2 Hydrogen diatomic 0.374 0.787 -0.413
D2 Deuterium diatomic 0.374 0.783 -0.409
C3H4N2 1H-Imidazole 6.687 7.090 -0.403
CH3CN Acetonitrile 3.877 4.280 -0.402
SeF6 Selenium hexafluoride 4.919 5.320 -0.401
SO3 Sulfur trioxide 3.906 4.297 -0.391
HCOOH Formic acid 2.932 3.319 -0.388
C6H4Cl2 1,3-dichlorobenzene 13.360 13.729 -0.370
CHF3 Methane, trifluoro- 2.433 2.801 -0.368
GeF4 Germanium tetrafluoride 3.695 4.050 -0.355
O2 Oxygen diatomic 1.216 1.562 -0.346
C3H6O3 1,3,5-Trioxane 6.674 7.020 -0.345
C6H6 Benzene 9.615 9.959 -0.345
NF3 Nitrogen trifluoride 2.469 2.810 -0.341
C2H5F fluoroethane 3.826 4.164 -0.338
CF3CHF2 pentafluoroethane 4.287 4.623 -0.336
C6H5CH3 toluene 11.529 11.861 -0.332
CO2 Carbon dioxide 2.177 2.507 -0.331
HCOOH Formic acid 3.001 3.319 -0.319
CH2CCH2 allene 5.383 5.690 -0.307
C6H4O2 parabenzoquinone 10.934 11.229 -0.295
F2SO Thionyl Fluoride 3.635 3.927 -0.292
NO Nitric oxide 1.408 1.698 -0.290
O2 Oxygen diatomic 1.286 1.562 -0.276
SF6 Sulfur Hexafluoride 4.225 4.490 -0.265
HF Hydrogen fluoride 0.560 0.800 -0.241
C2F6 hexafluoroethane 4.434 4.668 -0.234
C3F8 perfluoropropane 6.293 6.525 -0.232
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 4.069 4.278 -0.209
N2 Nitrogen diatomic 1.528 1.710 -0.182
F2 Fluorine diatomic 0.989 1.160 -0.172
H2+ Hydrogen cation 0.307 0.469 -0.163
Ne Neon atom 0.264 0.381 -0.117
PF5 Phosphorus pentafluoride 3.554 3.650 -0.096
C3H2N2 Malononitrile 5.793 5.790 0.004
CO Carbon monoxide 1.999 1.953 0.045
C3F6 hexafluoropropene 5.958 5.838 0.120
C6H5CN phenyl cyanide 12.176 11.981 0.195
C6F6 hexafluorobenzene 10.026 9.580 0.446
B3N3H6 borazine 8.530 8.000 0.529
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
C24H12 Coronene 43.614 42.499 1.114
N2 Nitrogen diatomic 2.862 1.710 1.152
C10H8 Azulene 18.644 15.520 3.124
CaO Calcium monoxide 12.937 2.841 10.097