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Comparison of polarizabilities for PBEPBE/6-31G(2df,p)

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.713    
C60 Buckminsterfullerene 73.930 79.000 -5.070
ClF3 Chlorine trifluoride 3.562 7.483 -3.921
CH3CHClCH2CH3 Butane, 2-chloro- 8.588 12.499 -3.912
SiH3Cl chlorosilane 5.296 9.113 -3.817
ClF3 Chlorine trifluoride 4.026 7.483 -3.458
CH2ClCH2CH3 Propane, 1-chloro- 6.858 10.000 -3.142
CH2ClCH2CH3 Propane, 1-chloro- 6.939 10.000 -3.061
C16H10 Pyrene 26.955 29.720 -2.765
C6H5Br bromobenzene 12.021 14.700 -2.679
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.672 11.301 -2.629
CH2CHCHCH2 1,3-Butadiene 6.600 8.881 -2.281
C5H12O 1-Pentanol 9.310 11.581 -2.270
(CH3)3CC(CH3)3 tetramethylbutane 13.345 15.610 -2.265
TiCl4 Titanium tetrachloride 12.743 15.001 -2.257
CS2 Carbon disulfide 6.852 8.749 -1.897
As4 Arsenic tetramer 15.428 17.293 -1.866
CSe2 Carbon diselenide 9.411 11.269 -1.858
CH2CHCHCH2 1,3-Butadiene 7.052 8.881 -1.829
C9H20 Nonane 15.633 17.370 -1.737
PCl3 Phosphorus trichloride 8.912 10.634 -1.722
HCCCl Chloroacetylene 4.348 6.070 -1.722
C6H15N triethylamine 11.661 13.380 -1.718
C10H8 naphthalene 15.690 17.400 -1.710
C10H22 Decane 17.398 19.100 -1.702
BCl3 Borane, trichloro- 7.003 8.700 -1.697
C5H12 Propane, 2,2-dimethyl- 8.546 10.240 -1.693
BeH2 beryllium dihydride 2.670 4.340 -1.671
C6H5OCH3 Anisole 11.503 13.100 -1.596
AsCl3 Arsenous trichloride 9.783 11.370 -1.588
C5H11Cl Pentane, 1-chloro- 10.434 12.000 -1.566
C6H12 Cyclohexane 9.483 11.000 -1.517
C6H5CHO benzaldehyde 11.285 12.800 -1.516
CH2ClCHCl2 1,1,2-trichloroethane 8.748 10.260 -1.512
Cl2CS Thiophosgene 8.064 9.573 -1.509
CH3CHBrCH3 i-propyl bromide 8.105 9.600 -1.495
PBr3 Phosphorus tribromide 12.886 14.380 -1.494
CH2Cl2 Methylene chloride 5.189 6.659 -1.470
C2H3Cl Ethene, chloro- 4.966 6.410 -1.444
C6H5CHCH2 Styrene 12.972 14.409 -1.438
C5H5N Pyridine 8.058 9.493 -1.436
C6H12 hex-1-ene 10.246 11.650 -1.404
C6H12 Cyclohexane 9.603 11.000 -1.397
C2H6O2S Dimethyl sulfone 7.007 8.401 -1.394
CH3SCH3 Dimethyl sulfide 6.156 7.550 -1.394
C4H5N Pyrrole 6.548 7.940 -1.392
C2H4S Thiirane 5.520 6.910 -1.389
CH3CCl3 Ethane, 1,1,1-trichloro- 8.731 10.120 -1.388
CH3CH2Cl Ethyl chloride 5.209 6.590 -1.380
C6H5OH phenol 9.529 10.909 -1.380
C8H18 Octane 13.875 15.239 -1.364
CCl3CHO trichloroacetaldehyde 9.156 10.500 -1.345
CH3CH(NH2)CH3 2-Propanamine 6.440 7.769 -1.329
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.716 8.030 -1.314
C2H8N2 Ethylenediamine 5.895 7.200 -1.305
SiCl4 Silane, tetrachloro- 9.968 11.269 -1.301
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.580 9.879 -1.299
CHBr3 bromoform 10.543 11.840 -1.297
C6H5NH2 aniline 10.286 11.581 -1.295
CH3CH2SH ethanethiol 6.091 7.380 -1.289
CHCCH2CH3 1-Butyne 6.124 7.410 -1.286
C5H10 2-Pentene, (E)- 8.558 9.839 -1.281
C6H6 Benzene 8.682 9.959 -1.278
C6H10 1-Hexyne 9.626 10.900 -1.274
C3H4N2 1H-Pyrazole 5.957 7.230 -1.273
CH2CHCH2CH2CH3 1-pentene 8.378 9.650 -1.272
GeCl4 Germanium Tetrachloride 11.219 12.490 -1.272
C4H4O Furan 5.962 7.230 -1.268
NH2CH2CH2CH3 1-Propanamine 6.433 7.700 -1.267
CH3CH2CH2CN Butanenitrile 7.137 8.400 -1.263
CH3CH2SH ethanethiol 6.131 7.380 -1.249
C7H16 heptane 12.125 13.371 -1.245
C6H14 Hexane 10.390 11.630 -1.240
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.178 8.401 -1.223
C6H5CH3 toluene 10.640 11.861 -1.221
CH3CHCl2 Ethane, 1,1-dichloro- 6.942 8.161 -1.218
C5H12 Pentane 8.666 9.879 -1.214
C5H12O Propane, 1-ethoxy- 9.467 10.680 -1.213
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.789 8.000 -1.212
C5H11N Piperidine 9.121 10.320 -1.198
C10H16 adamantane 14.736 15.930 -1.194
C5H10O 3-Pentanone 8.747 9.930 -1.183
Si2H6 disilane 8.231 9.410 -1.179
C6H4O2 parabenzoquinone 10.057 11.229 -1.172
CHClCHCl Ethene, 1,2-dichloro-, (E)- 6.979 8.150 -1.171
P Phosphorus atom 2.460 3.630 -1.170
CCl4 Carbon tetrachloride 8.833 10.002 -1.170
C5H8O Cyclopentanone 8.081 9.250 -1.169
Cl2 Chlorine diatomic 3.446 4.610 -1.164
CHFCl2 fluorodichloromethane 5.447 6.611 -1.164
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.337 6.499 -1.162
C3H7OC3H7 di-n-propyl ether 11.059 12.219 -1.160
C5H10 Cyclopentane 8.010 9.170 -1.159
CH3SOCH3 Dimethyl sulfoxide 6.811 7.969 -1.158
CH2CHCH2CH2CH3 1-pentene 8.493 9.650 -1.157
CH3CCH propyne 4.395 5.550 -1.155
C4H10O Methyl propyl ether 7.712 8.860 -1.148
P4 Phosphorus tetramer 12.441 13.589 -1.148
C5H11N Piperidine 9.177 10.320 -1.143
N2O4 Dinitrogen tetroxide 5.354 6.495 -1.141
C3H8O2 Methane, dimethoxy- 6.560 7.700 -1.140
CCl2O Phosgene 5.652 6.790 -1.138
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.368 6.499 -1.131
C5H10O 2-Pentanone 8.799 9.930 -1.130
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.755 7.880 -1.125
C6H5Cl chlorobenzene 10.736 11.861 -1.125
CHCl3 Chloroform 7.007 8.129 -1.122
C3H4N2 1H-Imidazole 5.971 7.090 -1.119
CH2Br2 dibromomethane 7.579 8.680 -1.101
CH2CHCHO Acrolein 5.284 6.379 -1.095
CH3CH2NH2 Ethylamine 4.784 5.870 -1.085
CH3CH(CH3)CH3 Isobutane 6.928 8.009 -1.081
CH2CCl2 Ethene, 1,1-dichloro- 6.749 7.830 -1.081
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.806 17.886 -1.080
CH2CHCH2CH3 1-Butene 6.751 7.830 -1.079
CH2ClCH2OH 2-Chloroethanol 5.817 6.880 -1.063
CH3CH2CH2CH3 Butane 6.965 8.020 -1.055
C3H7OC3H7 di-n-propyl ether 11.179 12.219 -1.041
CH2CO Ketene 3.361 4.400 -1.039
CHOCH2CH2CH3 Butanal 7.149 8.180 -1.031
CFCl3 Trichloromonofluoromethane 7.220 8.249 -1.029
C2H2 Acetylene 2.458 3.487 -1.028
CHClCCl2 Trichloroethylene 8.729 9.751 -1.021
C4H10O 2-Butanol, (.+/-.)- 7.554 8.570 -1.015
H2S Hydrogen sulfide 2.628 3.631 -1.003
C4H4S Thiophene 8.021 9.010 -0.988
CH3CH2COOH Propanoic Acid 5.974 6.960 -0.987
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.014 8.000 -0.986
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.068 8.049 -0.982
BrCN Cyanogen bromide 4.842 5.824 -0.981
CHOCHCHCH3 2-Butenal 7.526 8.500 -0.974
C3H6 Cyclopropane 4.667 5.640 -0.973
C4H10O 1-Butanol 7.598 8.570 -0.972
C2H4 Ethylene 3.218 4.188 -0.970
CH2CHCH3 Propene 5.021 5.990 -0.969
CH3CCCH3 2-Butyne 6.518 7.480 -0.962
CH2CHCHO Acrolein 5.419 6.379 -0.961
PF3 Phosphorus trifluoride 3.456 4.414 -0.958
C4H6O2 2,3-Butanedione 7.242 8.201 -0.958
C4H10O Ethoxy ethane 7.772 8.730 -0.958
CH3Br methyl bromide 4.658 5.610 -0.952
C3H7NO dimethylformamide 6.858 7.809 -0.951
OCS Carbonyl sulfide 4.139 5.090 -0.951
CH3Cl Methyl chloride 3.472 4.416 -0.944
CH3CHCHCH3 2-Butene, (E)- 6.938 7.880 -0.943
H2Se Hydrogen selenide 3.828 4.770 -0.943
O3 Ozone 2.155 3.079 -0.924
C4H4O2 2-Oxetanone, 4-methylene- 7.083 8.000 -0.918
CH3CH2CH2Br n-propyl bromide 8.161 9.070 -0.909
N2H4 Hydrazine 2.559 3.460 -0.901
C4H2 Diacetylene 5.912 6.811 -0.899
CH3CH2CHO Propanal 5.457 6.350 -0.893
C5H9N Propanenitrile, 2,2-dimethyl- 8.704 9.591 -0.887
C2H5Br Ethyl bromide 6.405 7.280 -0.876
C2H6O2 1,2-Ethanediol 4.836 5.710 -0.874
SiH4 Silane 3.905 4.777 -0.872
AsH3 Arsine 4.598 5.468 -0.870
CH3CH2OH Ethanol 4.265 5.112 -0.848
CH3OCH3 Dimethyl ether 4.316 5.160 -0.844
C6H4Cl2 1,3-dichlorobenzene 12.892 13.729 -0.837
C2H5CN ethyl cyanide 5.407 6.240 -0.833
C6H5NO2 Nitrobenzene 11.440 12.259 -0.819
CH3COCH3 Acetone 5.451 6.270 -0.819
C3H8O3 1,2,3-Propanetriol 7.045 7.860 -0.815
CH3SH Methanethiol 4.372 5.186 -0.814
C4H8O2 Ethyl acetate 7.810 8.620 -0.810
C2H5SC2H5 Diethyl sulfide 9.744 10.549 -0.805
CH3COOH Acetic acid 4.347 5.149 -0.802
CH2FCl fluorochloromethane 3.718 4.509 -0.792
CF2Cl2 difluorodichloromethane 5.583 6.370 -0.787
CH2CCH2 allene 4.910 5.690 -0.780
HCl Hydrogen chloride 1.736 2.515 -0.779
C4H8O2 1,4-Dioxane 7.652 8.430 -0.778
C3H7OH 1-Propanol 5.896 6.670 -0.774
C2H4O Ethylene oxide 3.664 4.431 -0.767
C3H7OH 1-Propanol 5.906 6.670 -0.764
C2N2 Cyanogen 4.255 5.015 -0.760
CH3CHOHCH3 Isopropyl alcohol 5.911 6.670 -0.759
CH3CONH2 Acetamide 4.911 5.670 -0.758
HCOOC2H5 Ethyl formate 6.123 6.880 -0.757
BBr3 Boron tribromide 10.596 11.351 -0.755
CHONH2 formamide 3.341 4.080 -0.739
CHONH2 formamide 3.341 4.080 -0.739
CH3NO2 Methane, nitro- 4.063 4.800 -0.737
C3H7ONO Propyl nitrite 7.767 8.500 -0.733
PH3 Phosphine 3.509 4.237 -0.727
C4H5N (E)-2-Butenenitrile 7.474 8.201 -0.726
SO2 Sulfur dioxide 3.174 3.882 -0.708
NO2 Nitrogen dioxide 2.213 2.910 -0.698
B2H6 Diborane 4.437 5.115 -0.678
CH3COOCH3 methyl acetate 6.139 6.811 -0.672
CF3Cl Methane, chlorotrifluoro- 3.979 4.650 -0.671
CH3OCHO methyl formate 4.386 5.050 -0.664
CH3NH2 methyl amine 3.096 3.754 -0.658
NH3 Ammonia 1.447 2.103 -0.655
C2H6 Ethane 3.578 4.226 -0.649
C3H7ONO Propyl nitrite 7.856 8.500 -0.644
C6H5CN phenyl cyanide 11.339 11.981 -0.641
C3H8 Propane 5.284 5.921 -0.638
HBr hydrogen bromide 2.980 3.616 -0.636
CH3NHCH3 Dimethylamine 4.825 5.447 -0.622
HCN Hydrogen cyanide 1.972 2.593 -0.621
N2O Nitrous oxide 2.385 2.998 -0.613
CH3OH Methyl alcohol 2.597 3.210 -0.613
Br2 Bromine diatomic 5.825 6.431 -0.606
SO3 Sulfur trioxide 3.695 4.297 -0.603
H2CO Formaldehyde 2.172 2.770 -0.598
C2H6 Ethane 3.630 4.226 -0.596
C3H5Cl 1-Propene, 3-chloro- 6.808 7.400 -0.592
C3H6O3 1,3,5-Trioxane 6.430 7.020 -0.590
SeF6 Selenium hexafluoride 4.731 5.320 -0.589
HCOOH Formic acid 2.746 3.319 -0.574
CF3Br Bromotrifluoromethane 5.091 5.650 -0.560
CHF2Cl difluorochloromethane 3.892 4.440 -0.547
CH3CN Acetonitrile 3.738 4.280 -0.542
H2O Water 0.965 1.501 -0.537
N(CH3)3 Trimethylamine 6.545 7.076 -0.531
HCOOH Formic acid 2.806 3.319 -0.513
CF3CH2F 1,1,1,2-tetrafluoroethane 4.067 4.549 -0.482
CH2F2 Methane, difluoro- 2.280 2.761 -0.480
CH3CF3 Ethane, 1,1,1-trifluoro- 3.921 4.400 -0.478
F2SO Thionyl Fluoride 3.453 3.927 -0.474
CH4 Methane 1.997 2.448 -0.451
NF3 Nitrogen trifluoride 2.368 2.810 -0.442
CF3CHF2 pentafluoroethane 4.185 4.623 -0.438
CH3CHO Acetaldehyde 3.857 4.278 -0.421
C3F8 perfluoropropane 6.108 6.525 -0.417
CHF3 Methane, trifluoro- 2.389 2.801 -0.412
HD Deuterium hydride 0.379 0.791 -0.412
H2 Hydrogen diatomic 0.379 0.787 -0.408
D2 Deuterium diatomic 0.379 0.783 -0.404
C12H10 biphenyl 19.236 19.640 -0.404
NO Nitric oxide 1.300 1.698 -0.398
CH3F Methyl fluoride 2.150 2.540 -0.390
C2H5F fluoroethane 3.780 4.164 -0.384
CO2 Carbon dioxide 2.125 2.507 -0.382
C2F6 hexafluoroethane 4.286 4.668 -0.382
CO Carbon monoxide 1.576 1.953 -0.377
O2 Oxygen diatomic 1.195 1.562 -0.367
C24H12 Coronene 42.145 42.499 -0.354
C5H8 Spiropentane 7.697 8.049 -0.352
CF4 Carbon tetrafluoride 2.478 2.824 -0.347
SF6 Sulfur Hexafluoride 4.145 4.490 -0.345
BF3 Borane, trifluoro- 2.089 2.420 -0.331
FCN Cyanogen fluoride 2.253 2.550 -0.297
N2 Nitrogen diatomic 1.421 1.710 -0.289
C3H2N2 Malononitrile 5.549 5.790 -0.240
HF Hydrogen fluoride 0.580 0.800 -0.220
SiF4 Silicon tetrafluoride 3.115 3.319 -0.205
F2 Fluorine diatomic 0.970 1.160 -0.190
GeF4 Germanium tetrafluoride 3.860 4.050 -0.190
C5H12 Butane, 2-methyl- 8.584 8.770 -0.186
H2+ Hydrogen cation 0.314 0.469 -0.156
CO Carbon monoxide 1.805 1.953 -0.148
PF5 Phosphorus pentafluoride 3.557 3.650 -0.093
C3F6 hexafluoropropene 5.813 5.838 -0.025
GeH4 Germane 4.828 4.770 0.058
N2 Nitrogen diatomic 1.853 1.710 0.143
B3N3H6 borazine 8.236 8.000 0.236
C6F6 hexafluorobenzene 9.916 9.580 0.336
C10H8 Azulene 16.992 15.520 1.472
MgO magnesium oxide 7.609 1.750 5.859
CaO Calcium monoxide 11.199 2.841 8.358