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

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.086    
C60 Buckminsterfullerene 68.966 79.000 -10.034
SiH3Cl chlorosilane 4.483 9.113 -4.630
C16H10 Pyrene 25.127 29.720 -4.593
ClF3 Chlorine trifluoride 2.982 7.483 -4.501
ClF3 Chlorine trifluoride 3.516 7.483 -3.968
C14H10 Anthracene 22.761 26.700 -3.938
C6H5Br bromobenzene 10.804 14.700 -3.896
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 14.009 17.886 -3.876
Li Lithium atom 20.560 24.330 -3.770
CH2ClCH2CH3 Propane, 1-chloro- 6.235 10.000 -3.765
TiCl4 Titanium tetrachloride 11.299 15.001 -3.702
CH2ClCH2CH3 Propane, 1-chloro- 6.301 10.000 -3.699
C24H12 Coronene 39.068 42.499 -3.432
PBr3 Phosphorus tribromide 10.971 14.380 -3.409
(CH3)3CC(CH3)3 tetramethylbutane 12.607 15.610 -3.003
GeCl4 Germanium Tetrachloride 9.492 12.490 -2.998
CHBr3 bromoform 8.851 11.840 -2.989
CSe2 Carbon diselenide 8.324 11.269 -2.945
AsCl3 Arsenous trichloride 8.480 11.370 -2.890
CH2ClCHCl2 1,1,2-trichloroethane 7.419 10.260 -2.841
C10H8 naphthalene 14.612 17.400 -2.787
BCl3 Borane, trichloro- 5.918 8.700 -2.782
CH2CHCHCH2 1,3-Butadiene 6.115 8.881 -2.766
CCl3CHO trichloroacetaldehyde 7.774 10.500 -2.727
C10H22 Decane 16.396 19.100 -2.703
CCl4 Carbon tetrachloride 7.324 10.002 -2.678
C9H20 Nonane 14.745 17.370 -2.625
Cl2CS Thiophosgene 6.961 9.573 -2.612
CS2 Carbon disulfide 6.219 8.749 -2.530
C6H5OCH3 Anisole 10.612 13.100 -2.488
C6H15N triethylamine 10.906 13.380 -2.473
As4 Arsenic tetramer 14.833 17.293 -2.461
C6H5CHO benzaldehyde 10.390 12.800 -2.410
C6H5CHCH2 Styrene 12.023 14.409 -2.387
BBr3 Boron tribromide 8.984 11.351 -2.367
HCCCl Chloroacetylene 3.716 6.070 -2.353
CH2Br2 dibromomethane 6.335 8.680 -2.345
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.072 8.401 -2.328
CH2Cl2 Methylene chloride 4.333 6.659 -2.327
CHCl3 Chloroform 5.803 8.129 -2.326
CH3CHBrCH3 i-propyl bromide 7.300 9.600 -2.300
C6H4Cl2 1,3-dichlorobenzene 11.487 13.729 -2.242
C2H3Br vinyl bromide 5.362 7.590 -2.228
C8H18 Octane 13.101 15.239 -2.139
C6H5Cl chlorobenzene 9.741 11.861 -2.119
C6H5OH phenol 8.793 10.909 -2.116
CHFCl2 fluorodichloromethane 4.495 6.611 -2.116
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.892 8.000 -2.109
C6H5F Fluorobenzene 8.162 10.200 -2.038
BeH2 beryllium dihydride 2.309 4.340 -2.031
C6H12 hex-1-ene 9.624 11.650 -2.026
Si2H6 disilane 7.395 9.410 -2.015
C6H12 Cyclohexane 9.021 11.000 -1.979
C2H6O2S Dimethyl sulfone 6.430 8.401 -1.971
C6H4O2 parabenzoquinone 9.290 11.229 -1.939
Cl2 Chlorine diatomic 2.672 4.610 -1.938
C6H5CH3 toluene 9.923 11.861 -1.937
C7H16 heptane 11.457 13.371 -1.914
C10H16 adamantane 14.029 15.930 -1.901
CH3SCH3 Dimethyl sulfide 5.650 7.550 -1.900
C12H10 biphenyl 17.743 19.640 -1.897
C4H5N Pyrrole 6.054 7.940 -1.886
C6H10O cyclohexanone 9.188 11.061 -1.872
C6H6 Benzene 8.091 9.959 -1.869
C3H7OC3H7 di-n-propyl ether 10.352 12.219 -1.867
N2O4 Dinitrogen tetroxide 4.656 6.495 -1.839
C2H4S Thiirane 5.073 6.910 -1.837
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.678 6.499 -1.822
CH3CH2SH ethanethiol 5.571 7.380 -1.809
CF2Cl2 difluorodichloromethane 4.565 6.370 -1.806
P Phosphorus atom 1.840 3.630 -1.790
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.710 6.499 -1.789
C5H10O 3-Pentanone 8.145 9.930 -1.785
C2H8N2 Ethylenediamine 5.421 7.200 -1.779
CH3CH2SH ethanethiol 5.605 7.380 -1.774
C3H7OC3H7 di-n-propyl ether 10.451 12.219 -1.769
CH2CHCH2CH2CH3 1-pentene 7.886 9.650 -1.764
CH3CH2CH2Br n-propyl bromide 7.310 9.070 -1.760
CHCCH2CH3 1-Butyne 5.660 7.410 -1.750
CH3CH2CH2CN Butanenitrile 6.651 8.400 -1.749
CH2ClCH2OH 2-Chloroethanol 5.135 6.880 -1.746
C3H8O2 Methane, dimethoxy- 5.958 7.700 -1.742
Br2 Bromine diatomic 4.691 6.431 -1.740
C4H4O Furan 5.494 7.230 -1.736
C5H11N Piperidine 8.594 10.320 -1.726
BrCN Cyanogen bromide 4.106 5.824 -1.718
H2Se Hydrogen selenide 3.053 4.770 -1.717
CH3SOCH3 Dimethyl sulfoxide 6.269 7.969 -1.700
NH2CH2CH2CH3 1-Propanamine 6.018 7.700 -1.682
C5H8O Cyclopentanone 7.569 9.250 -1.681
C4H10O Methyl propyl ether 7.184 8.860 -1.676
C5H11N Piperidine 8.645 10.320 -1.674
CH2CHCH2CH2CH3 1-pentene 7.982 9.650 -1.668
CH3Br methyl bromide 3.948 5.610 -1.662
C5H10 Cyclopentane 7.520 9.170 -1.650
C2H5Br Ethyl bromide 5.650 7.280 -1.631
C3H4N2 1H-Imidazole 5.484 7.090 -1.606
CH3COCH2CH3 2-Butanone 6.586 8.190 -1.604
C4H6O2 2,3-Butanedione 6.631 8.201 -1.569
CH2CHCHO Acrolein 4.830 6.379 -1.549
AsH3 Arsine 3.925 5.468 -1.543
CH3CCH propyne 4.010 5.550 -1.540
C3H7NO dimethylformamide 6.283 7.809 -1.527
C4H2 Diacetylene 5.295 6.811 -1.516
CH3CH2COOH Propanoic Acid 5.451 6.960 -1.509
C6H5CN phenyl cyanide 10.476 11.981 -1.505
CH2CHCH2CH3 1-Butene 6.343 7.830 -1.487
CF3Br Bromotrifluoromethane 4.168 5.650 -1.482
C4H10O 1-Butanol 7.090 8.570 -1.480
C3F8 perfluoropropane 5.061 6.525 -1.463
C4H8O2 Ethyl acetate 7.161 8.620 -1.459
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.599 8.049 -1.450
H2S Hydrogen sulfide 2.193 3.631 -1.438
C3H7ONO Propyl nitrite 7.066 8.500 -1.434
CH3CH(CH3)CH3 Isobutane 6.577 8.009 -1.432
OCS Carbonyl sulfide 3.658 5.090 -1.432
CF3Cl Methane, chlorotrifluoro- 3.220 4.650 -1.430
CH3Cl Methyl chloride 2.990 4.416 -1.426
HBr hydrogen bromide 2.207 3.616 -1.409
CH3CH2CH2CH3 Butane 6.612 8.020 -1.408
CH2CHCHO Acrolein 4.981 6.379 -1.398
CH2FCl fluorochloromethane 3.123 4.509 -1.386
SiH4 Silane 3.396 4.777 -1.382
CH2CO Ketene 3.043 4.400 -1.357
C3H7ONO Propyl nitrite 7.144 8.500 -1.356
Cl Chlorine atom 0.831 2.180 -1.349
C2H2 Acetylene 2.181 3.487 -1.306
C3H5Cl 1-Propene, 3-chloro- 6.095 7.400 -1.305
HCOOC2H5 Ethyl formate 5.590 6.880 -1.290
CH3CH2CHO Propanal 5.061 6.350 -1.289
CH2CHCH3 Propene 4.704 5.990 -1.285
SeF6 Selenium hexafluoride 4.041 5.320 -1.279
CH3SH Methanethiol 3.922 5.186 -1.264
HCl Hydrogen chloride 1.269 2.515 -1.246
CHF2Cl difluorochloromethane 3.202 4.440 -1.238
C3H6O3 1,3,5-Trioxane 5.799 7.020 -1.221
C2H5CN ethyl cyanide 5.021 6.240 -1.219
CH3COCH3 Acetone 5.051 6.270 -1.218
C3H6 Cyclopropane 4.427 5.640 -1.213
N2H4 Hydrazine 2.250 3.460 -1.210
C2H4 Ethylene 2.990 4.188 -1.198
CH3OCH3 Dimethyl ether 3.973 5.160 -1.187
C3H7OH 1-Propanol 5.490 6.670 -1.180
C3H7OH 1-Propanol 5.498 6.670 -1.172
CH3CH2OH Ethanol 3.942 5.112 -1.171
C2N2 Cyanogen 3.852 5.015 -1.162
C2F6 hexafluoroethane 3.518 4.668 -1.150
O3 Ozone 1.935 3.079 -1.145
PH3 Phosphine 3.094 4.237 -1.143
CHONH2 formamide 2.937 4.080 -1.143
CHONH2 formamide 2.937 4.080 -1.143
CH2CCH2 allene 4.550 5.690 -1.140
CF3CHF2 pentafluoroethane 3.494 4.623 -1.129
CH3NO2 Methane, nitro- 3.693 4.800 -1.106
CF3CH2F 1,1,1,2-tetrafluoroethane 3.471 4.549 -1.078
Ar Argon atom 0.604 1.664 -1.060
SO2 Sulfur dioxide 2.844 3.882 -1.038
C2H4O Ethylene oxide 3.397 4.431 -1.034
SF6 Sulfur Hexafluoride 3.485 4.490 -1.005
B Boron atom 2.029 3.030 -1.001
SO3 Sulfur trioxide 3.299 4.297 -0.998
F2SO Thionyl Fluoride 2.988 3.927 -0.939
NO2 Nitrogen dioxide 1.976 2.910 -0.934
HCOOH Formic acid 2.405 3.319 -0.915
B2H6 Diborane 4.205 5.115 -0.911
C3F6 hexafluoropropene 4.930 5.838 -0.908
CH3NH2 methyl amine 2.851 3.754 -0.902
GeF4 Germanium tetrafluoride 3.148 4.050 -0.902
C3H8 Propane 5.026 5.921 -0.895
N2O Nitrous oxide 2.122 2.998 -0.876
HCOOH Formic acid 2.450 3.319 -0.869
NF3 Nitrogen trifluoride 1.946 2.810 -0.864
NH3 Ammonia 1.243 2.103 -0.860
CH3OH Methyl alcohol 2.350 3.210 -0.859
CH3CN Acetonitrile 3.429 4.280 -0.851
C2H6 Ethane 3.383 4.226 -0.843
HCN Hydrogen cyanide 1.757 2.593 -0.837
C6F6 hexafluorobenzene 8.752 9.580 -0.828
CHF3 Methane, trifluoro- 1.976 2.801 -0.825
H2CO Formaldehyde 1.956 2.770 -0.814
CH2F2 Methane, difluoro- 1.955 2.761 -0.806
C2H6 Ethane 3.454 4.226 -0.772
C3H2N2 Malononitrile 5.044 5.790 -0.746
CH3CHO Acetaldehyde 3.544 4.278 -0.734
H2O Water 0.774 1.501 -0.727
PF5 Phosphorus pentafluoride 2.924 3.650 -0.726
C2H5F fluoroethane 3.481 4.164 -0.683
CO2 Carbon dioxide 1.841 2.507 -0.666
CH3F Methyl fluoride 1.925 2.540 -0.615
O2 Oxygen diatomic 0.965 1.562 -0.596
FCN Cyanogen fluoride 1.955 2.550 -0.595
GeH4 Germane 4.190 4.770 -0.580
CH4 Methane 1.877 2.448 -0.571
NO Nitric oxide 1.128 1.698 -0.571
CO Carbon monoxide 1.414 1.953 -0.539
O2 Oxygen diatomic 1.036 1.562 -0.526
B3N3H6 borazine 7.480 8.000 -0.520
N2 Nitrogen diatomic 1.269 1.710 -0.441
HD Deuterium hydride 0.374 0.791 -0.416
H2 Hydrogen diatomic 0.374 0.787 -0.413
CO Carbon monoxide 1.544 1.953 -0.409
D2 Deuterium diatomic 0.374 0.783 -0.409
F2 Fluorine diatomic 0.776 1.160 -0.384
HF Hydrogen fluoride 0.423 0.800 -0.377
Ne Neon atom 0.183 0.381 -0.198
Be Beryllium atom 5.418 5.600 -0.182
H2+ Hydrogen cation 0.307 0.469 -0.163
N2 Nitrogen diatomic 2.237 1.710 0.527
C10H8 Azulene 16.050 15.520 0.530
Na Sodium atom 24.674 24.110 0.565
CaO Calcium monoxide 12.674 2.841 9.833