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

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.730    
C60 Buckminsterfullerene 74.233 79.000 -4.767
CH3CHClCH2CH3 Butane, 2-chloro- 8.628 12.499 -3.871
SiH3Cl chlorosilane 5.255 9.113 -3.858
ClF3 Chlorine trifluoride 3.651 7.483 -3.833
ClF3 Chlorine trifluoride 4.094 7.483 -3.390
CH2ClCH2CH3 Propane, 1-chloro- 6.889 10.000 -3.111
CH2ClCH2CH3 Propane, 1-chloro- 6.979 10.000 -3.020
C16H10 Pyrene 27.065 29.720 -2.655
C6H5Br bromobenzene 12.054 14.700 -2.646
CH2ClCH2CH2CH3 Butane, 1-chloro- 8.722 11.301 -2.578
CH2CHCHCH2 1,3-Butadiene 6.614 8.881 -2.267
(CH3)3CC(CH3)3 tetramethylbutane 13.351 15.610 -2.259
C5H12O 1-Pentanol 9.323 11.581 -2.258
TiCl4 Titanium tetrachloride 12.938 15.001 -2.063
CS2 Carbon disulfide 6.860 8.749 -1.889
CSe2 Carbon diselenide 9.390 11.269 -1.879
CH2CHCHCH2 1,3-Butadiene 7.057 8.881 -1.823
HCCCl Chloroacetylene 4.330 6.070 -1.740
BeH2 beryllium dihydride 2.601 4.340 -1.739
As4 Arsenic tetramer 15.571 17.293 -1.722
C9H20 Nonane 15.649 17.370 -1.721
C6H15N triethylamine 11.683 13.380 -1.697
C5H12 Propane, 2,2-dimethyl- 8.547 10.240 -1.693
BCl3 Borane, trichloro- 7.013 8.700 -1.686
C10H22 Decane 17.416 19.100 -1.683
C10H8 naphthalene 15.739 17.400 -1.661
C6H5OCH3 Anisole 11.529 13.100 -1.570
PCl3 Phosphorus trichloride 9.068 10.634 -1.566
C5H11Cl Pentane, 1-chloro- 10.492 12.000 -1.508
C6H12 Cyclohexane 9.499 11.000 -1.501
C6H5CHO benzaldehyde 11.311 12.800 -1.489
CH3CHBrCH3 i-propyl bromide 8.152 9.600 -1.448
Cl2CS Thiophosgene 8.130 9.573 -1.442
CH2ClCHCl2 1,1,2-trichloroethane 8.825 10.260 -1.436
C2H3Cl Ethene, chloro- 4.978 6.410 -1.433
C5H5N Pyridine 8.068 9.493 -1.425
AsCl3 Arsenous trichloride 9.946 11.370 -1.424
CH2Cl2 Methylene chloride 5.244 6.659 -1.416
C6H5CHCH2 Styrene 13.003 14.409 -1.407
C6H12 hex-1-ene 10.248 11.650 -1.402
C6H12 Cyclohexane 9.612 11.000 -1.388
C4H5N Pyrrole 6.560 7.940 -1.380
C6H5OH phenol 9.546 10.909 -1.364
CH3SCH3 Dimethyl sulfide 6.187 7.550 -1.363
C8H18 Octane 13.887 15.239 -1.352
CH3CH2Cl Ethyl chloride 5.241 6.590 -1.349
C2H4S Thiirane 5.562 6.910 -1.348
C2H6O2S Dimethyl sulfone 7.071 8.401 -1.330
CH3CH(NH2)CH3 2-Propanamine 6.445 7.769 -1.324
CHCCH2CH3 1-Butyne 6.112 7.410 -1.298
Si2H6 disilane 8.114 9.410 -1.296
C5H10 2-Pentene, (E)- 8.548 9.839 -1.291
C2H8N2 Ethylenediamine 5.912 7.200 -1.288
C6H10 1-Hexyne 9.613 10.900 -1.288
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.745 8.030 -1.285
CH3CCl3 Ethane, 1,1,1-trichloro- 8.836 10.120 -1.283
C6H5NH2 aniline 10.302 11.581 -1.279
CH3CH2CH2CN Butanenitrile 7.126 8.400 -1.274
CH2CHCH2CH2CH3 1-pentene 8.384 9.650 -1.265
CH3CH2SH ethanethiol 6.115 7.380 -1.265
C6H6 Benzene 8.696 9.959 -1.263
C4H4O Furan 5.968 7.230 -1.261
C3H4N2 1H-Pyrazole 5.971 7.230 -1.259
NH2CH2CH2CH3 1-Propanamine 6.441 7.700 -1.259
PBr3 Phosphorus tribromide 13.123 14.380 -1.257
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 8.630 9.879 -1.249
C5H10 Cyclopentane 7.921 9.170 -1.249
C7H16 heptane 12.135 13.371 -1.236
C6H14 Hexane 10.394 11.630 -1.235
CCl3CHO trichloroacetaldehyde 9.271 10.500 -1.230
CH3CH2SH ethanethiol 6.154 7.380 -1.226
SiCl4 Silane, tetrachloro- 10.048 11.269 -1.221
C5H12 Pentane 8.668 9.879 -1.212
C6H5CH3 toluene 10.651 11.861 -1.209
C5H12O Propane, 1-ethoxy- 9.485 10.680 -1.194
P Phosphorus atom 2.436 3.630 -1.194
C5H11N Piperidine 9.139 10.320 -1.181
CH3CCH propyne 4.374 5.550 -1.176
C5H10O 3-Pentanone 8.754 9.930 -1.176
CHBr3 bromoform 10.673 11.840 -1.167
C5H8O Cyclopentanone 8.090 9.250 -1.160
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.844 8.000 -1.156
CH2CHCH2CH2CH3 1-pentene 8.494 9.650 -1.156
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 7.245 8.401 -1.156
C6H4O2 parabenzoquinone 10.074 11.229 -1.155
CH3CHCl2 Ethane, 1,1-dichloro- 7.009 8.161 -1.151
C3H7OC3H7 di-n-propyl ether 11.075 12.219 -1.144
C4H10O Methyl propyl ether 7.723 8.860 -1.137
CHClCHCl Ethene, 1,2-dichloro-, (E)- 7.016 8.150 -1.134
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.748 7.880 -1.132
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.370 6.499 -1.129
C5H11N Piperidine 9.195 10.320 -1.125
Cl2 Chlorine diatomic 3.496 4.610 -1.114
C3H8O2 Methane, dimethoxy- 6.589 7.700 -1.111
C3H4N2 1H-Imidazole 5.981 7.090 -1.109
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.394 6.499 -1.105
CHFCl2 fluorodichloromethane 5.506 6.611 -1.105
CH3COCH2CH3 2-Butanone 7.088 8.190 -1.102
C6H5Cl chlorobenzene 10.768 11.861 -1.093
CH3SOCH3 Dimethyl sulfoxide 6.881 7.969 -1.088
CH2CHCHO Acrolein 5.294 6.379 -1.086
CH3CH(CH3)CH3 Isobutane 6.925 8.009 -1.084
CH3CH2NH2 Ethylamine 4.790 5.870 -1.080
CH2CHCH2CH3 1-Butene 6.751 7.830 -1.079
CCl2O Phosgene 5.716 6.790 -1.074
CH3CH2CH2CH3 Butane 6.963 8.020 -1.056
GeCl4 Germanium Tetrachloride 11.437 12.490 -1.053
CH2CO Ketene 3.351 4.400 -1.048
C2H2 Acetylene 2.441 3.487 -1.046
CH2CCl2 Ethene, 1,1-dichloro- 6.786 7.830 -1.044
CCl4 Carbon tetrachloride 8.961 10.002 -1.041
CH2Br2 dibromomethane 7.646 8.680 -1.034
CHOCH2CH2CH3 Butanal 7.147 8.180 -1.033
CHCl3 Chloroform 7.098 8.129 -1.031
CH2ClCH2OH 2-Chloroethanol 5.857 6.880 -1.023
C3H7OC3H7 di-n-propyl ether 11.199 12.219 -1.020
H2S Hydrogen sulfide 2.619 3.631 -1.011
C4H10O 2-Butanol, (.+/-.)- 7.561 8.570 -1.009
BrCN Cyanogen bromide 4.828 5.824 -0.996
CH3CCCH3 2-Butyne 6.489 7.480 -0.992
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.062 8.049 -0.988
CHOCHCHCH3 2-Butenal 7.515 8.500 -0.985
H2Se Hydrogen selenide 3.791 4.770 -0.979
CH2CHCH3 Propene 5.014 5.990 -0.976
C2H4 Ethylene 3.212 4.188 -0.976
CH3CH2COOH Propanoic Acid 5.985 6.960 -0.975
C3H6 Cyclopropane 4.671 5.640 -0.969
N2O4 Dinitrogen tetroxide 5.528 6.495 -0.967
CHClCCl2 Trichloroethylene 8.788 9.751 -0.963
C4H10O 1-Butanol 7.607 8.570 -0.962
PF3 Phosphorus trifluoride 3.455 4.414 -0.960
CH2CHCHO Acrolein 5.420 6.379 -0.959
P4 Phosphorus tetramer 12.631 13.589 -0.958
C4H4S Thiophene 8.054 9.010 -0.956
CH3CHCHCH3 2-Butene, (E)- 6.925 7.880 -0.955
C3H7NO dimethylformamide 6.855 7.809 -0.954
OCS Carbonyl sulfide 4.138 5.090 -0.952
C4H6O2 2,3-Butanedione 7.249 8.201 -0.951
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 16.937 17.886 -0.949
SiH4 Silane 3.832 4.777 -0.946
C4H10O Ethoxy ethane 7.784 8.730 -0.946
CH3Br methyl bromide 4.675 5.610 -0.935
C4H2 Diacetylene 5.877 6.811 -0.933
CFCl3 Trichloromonofluoromethane 7.320 8.249 -0.930
CH3Cl Methyl chloride 3.491 4.416 -0.925
AsH3 Arsine 4.549 5.468 -0.919
O3 Ozone 2.175 3.079 -0.905
C4H4O2 2-Oxetanone, 4-methylene- 7.099 8.000 -0.902
CH3CH2CHO Propanal 5.453 6.350 -0.897
C5H9N Propanenitrile, 2,2-dimethyl- 8.701 9.591 -0.890
CH2ClCH2Cl Ethane, 1,2-dichloro- 7.114 8.000 -0.886
N2H4 Hydrazine 2.583 3.460 -0.877
C2H6O2 1,2-Ethanediol 4.846 5.710 -0.864
CH3CH2CH2Br n-propyl bromide 8.208 9.070 -0.862
C2H5Br Ethyl bromide 6.433 7.280 -0.847
CH3CH2OH Ethanol 4.267 5.112 -0.845
C2H5CN ethyl cyanide 5.397 6.240 -0.843
CH3OCH3 Dimethyl ether 4.320 5.160 -0.840
CH3COCH3 Acetone 5.450 6.270 -0.820
CH3SH Methanethiol 4.387 5.186 -0.800
CH3COOH Acetic acid 4.354 5.149 -0.796
C4H8O2 Ethyl acetate 7.828 8.620 -0.792
C3H8O3 1,2,3-Propanetriol 7.070 7.860 -0.789
C6H4Cl2 1,3-dichlorobenzene 12.947 13.729 -0.783
CH2CCH2 allene 4.909 5.690 -0.781
HCl Hydrogen chloride 1.734 2.515 -0.781
C2N2 Cyanogen 4.234 5.015 -0.780
C3H7OH 1-Propanol 5.900 6.670 -0.769
CH2FCl fluorochloromethane 3.741 4.509 -0.768
C2H4O Ethylene oxide 3.671 4.431 -0.760
C3H7OH 1-Propanol 5.912 6.670 -0.758
C4H8O2 1,4-Dioxane 7.674 8.430 -0.756
CH3CHOHCH3 Isopropyl alcohol 5.915 6.670 -0.755
PH3 Phosphine 3.483 4.237 -0.754
C2H5SC2H5 Diethyl sulfide 9.796 10.549 -0.753
CH3CONH2 Acetamide 4.919 5.670 -0.751
C6H5NO2 Nitrobenzene 11.509 12.259 -0.751
C4H5N (E)-2-Butenenitrile 7.452 8.201 -0.748
B2H6 Diborane 4.368 5.115 -0.748
BBr3 Boron tribromide 10.607 11.351 -0.744
HCOOC2H5 Ethyl formate 6.137 6.880 -0.743
CHONH2 formamide 3.346 4.080 -0.734
CHONH2 formamide 3.346 4.080 -0.734
CH3COOCH3 methyl acetate 6.077 6.811 -0.733
CF2Cl2 difluorodichloromethane 5.647 6.370 -0.723
CH3NO2 Methane, nitro- 4.080 4.800 -0.720
SO2 Sulfur dioxide 3.179 3.882 -0.703
NO2 Nitrogen dioxide 2.217 2.910 -0.693
C3H7ONO Propyl nitrite 7.838 8.500 -0.662
HBr hydrogen bromide 2.957 3.616 -0.659
CH3NH2 methyl amine 3.099 3.754 -0.654
CH3OCHO methyl formate 4.396 5.050 -0.654
C2H6 Ethane 3.574 4.226 -0.652
NH3 Ammonia 1.452 2.103 -0.651
C3H8 Propane 5.279 5.921 -0.642
CF3Cl Methane, chlorotrifluoro- 4.008 4.650 -0.642
HCN Hydrogen cyanide 1.959 2.593 -0.634
C6H5CN phenyl cyanide 11.351 11.981 -0.630
CH3NHCH3 Dimethylamine 4.829 5.447 -0.618
N2O Nitrous oxide 2.384 2.998 -0.614
CH3OH Methyl alcohol 2.598 3.210 -0.612
H2CO Formaldehyde 2.164 2.770 -0.606
C2H6 Ethane 3.623 4.226 -0.603
SO3 Sulfur trioxide 3.714 4.297 -0.584
HCOOH Formic acid 2.748 3.319 -0.572
C3H7ONO Propyl nitrite 7.929 8.500 -0.571
C3H6O3 1,3,5-Trioxane 6.452 7.020 -0.567
Br2 Bromine diatomic 5.866 6.431 -0.565
CH3CN Acetonitrile 3.720 4.280 -0.560
H2O Water 0.968 1.501 -0.533
CF3Br Bromotrifluoromethane 5.119 5.650 -0.531
N(CH3)3 Trimethylamine 6.553 7.076 -0.523
C3H5Cl 1-Propene, 3-chloro- 6.879 7.400 -0.521
CHF2Cl difluorochloromethane 3.919 4.440 -0.520
SeF6 Selenium hexafluoride 4.807 5.320 -0.513
HCOOH Formic acid 2.810 3.319 -0.510
CH2F2 Methane, difluoro- 2.276 2.761 -0.484
CF3CH2F 1,1,1,2-tetrafluoroethane 4.072 4.549 -0.477
CH3CF3 Ethane, 1,1,1-trifluoro- 3.925 4.400 -0.474
CH4 Methane 1.989 2.448 -0.459
F2SO Thionyl Fluoride 3.473 3.927 -0.454
CF3CHF2 pentafluoroethane 4.194 4.623 -0.430
CH3CHO Acetaldehyde 3.850 4.278 -0.428
HD Deuterium hydride 0.374 0.791 -0.417
H2 Hydrogen diatomic 0.374 0.787 -0.414
CHF3 Methane, trifluoro- 2.389 2.801 -0.412
D2 Deuterium diatomic 0.374 0.783 -0.409
NO Nitric oxide 1.294 1.698 -0.404
NF3 Nitrogen trifluoride 2.409 2.810 -0.401
CH3F Methyl fluoride 2.143 2.540 -0.397
C3F8 perfluoropropane 6.130 6.525 -0.395
C2H5F fluoroethane 3.774 4.164 -0.390
CO2 Carbon dioxide 2.117 2.507 -0.390
CO Carbon monoxide 1.566 1.953 -0.387
C12H10 biphenyl 19.271 19.640 -0.369
C2F6 hexafluoroethane 4.299 4.668 -0.368
O2 Oxygen diatomic 1.194 1.562 -0.368
CF4 Carbon tetrafluoride 2.482 2.824 -0.343
BF3 Borane, trifluoro- 2.079 2.420 -0.341
C5H8 Spiropentane 7.719 8.049 -0.330
FCN Cyanogen fluoride 2.243 2.550 -0.307
N2 Nitrogen diatomic 1.413 1.710 -0.297
SF6 Sulfur Hexafluoride 4.199 4.490 -0.291
C3H2N2 Malononitrile 5.522 5.790 -0.267
HF Hydrogen fluoride 0.579 0.800 -0.221
SiF4 Silicon tetrafluoride 3.101 3.319 -0.218
C5H12 Butane, 2-methyl- 8.582 8.770 -0.188
F2 Fluorine diatomic 0.978 1.160 -0.182
GeF4 Germanium tetrafluoride 3.889 4.050 -0.161
H2+ Hydrogen cation 0.318 0.469 -0.151
C24H12 Coronene 42.352 42.499 -0.147
PF5 Phosphorus pentafluoride 3.555 3.650 -0.095
CO Carbon monoxide 1.878 1.953 -0.075
C3F6 hexafluoropropene 5.827 5.838 -0.011
GeH4 Germane 4.789 4.770 0.019
N2 Nitrogen diatomic 1.853 1.710 0.143
B3N3H6 borazine 8.202 8.000 0.202
C6F6 hexafluorobenzene 9.940 9.580 0.360
C10H8 Azulene 17.053 15.520 1.533
MgO magnesium oxide 7.462 1.750 5.712
CaO Calcium monoxide 11.062 2.841 8.222