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Comparison of polarizabilities for M06-2X/3-21G*

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 6.408    
C60 Buckminsterfullerene 63.134 79.000 -15.865
C24H12 Coronene 35.504 42.499 -6.995
C16H10 Pyrene 22.810 29.720 -6.910
C14H10 Anthracene 20.609 26.700 -6.091
C14H10 Phenanthrene 19.444 24.779 -5.335
CH3CHClCH2CH3 Butane, 2-chloro- 7.341 12.499 -5.159
C6H5Br bromobenzene 9.813 14.700 -4.887
PBr3 Phosphorus tribromide 10.000 14.380 -4.380
TiCl4 Titanium tetrachloride 10.674 15.001 -4.327
C2F6 hexafluoroethane 2.636 6.819 -4.184
CH2ClCH2CH3 Propane, 1-chloro- 5.824 10.000 -4.176
C10H8 naphthalene 13.225 17.400 -4.174
CH2ClCH2CH3 Propane, 1-chloro- 5.894 10.000 -4.106
(CH3)3CC(CH3)3 tetramethylbutane 11.608 15.610 -4.002
(CH3)3CC(CH3)3 tetramethylbutane 11.620 15.610 -3.990
C10H22 Decane 15.206 19.100 -3.893
CH2ClCH2CH2CH3 Butane, 1-chloro- 7.410 11.301 -3.891
CHBr3 bromoform 8.089 11.840 -3.751
C9H20 Nonane 13.671 17.370 -3.699
C12H10 biphenyl 15.945 19.640 -3.696
C6H5CHCH2 Styrene 10.717 14.409 -3.693
C6H5CHO benzaldehyde 9.241 12.800 -3.559
C5H12O 1-Pentanol 8.022 11.581 -3.559
CH3C6H4CH3 paraxylene 10.735 14.260 -3.525
PCl3 Phosphorus trichloride 7.144 10.634 -3.490
GeCl4 Germanium Tetrachloride 9.003 12.490 -3.487
C6H5OCH3 Anisole 9.624 13.100 -3.476
CH2CHCHCH2 1,3-Butadiene 5.444 8.881 -3.437
SiCl4 Silane, tetrachloro- 7.835 11.269 -3.435
C6H15N triethylamine 10.028 13.380 -3.352
AsCl3 Arsenous trichloride 8.062 11.370 -3.308
CCl3CHO trichloroacetaldehyde 7.258 10.500 -3.242
CH2ClCHCl2 1,1,2-trichloroethane 7.090 10.260 -3.170
CSe2 Carbon diselenide 8.147 11.269 -3.122
C8H18 Octane 12.140 15.239 -3.099
C6H4Cl2 1,3-dichlorobenzene 10.643 13.729 -3.087
C5H11Cl Pentane, 1-chloro- 8.938 12.000 -3.062
C6H5NH2 aniline 8.519 11.581 -3.061
CH2CHCHCH2 1,3-Butadiene 5.846 8.881 -3.035
C6H5OH phenol 7.894 10.909 -3.016
C6H4O2 parabenzoquinone 8.238 11.229 -2.992
BCl3 Borane, trichloro- 5.727 8.700 -2.973
CH3CHBrCH3 i-propyl bromide 6.661 9.600 -2.939
C6H5Cl chlorobenzene 8.925 11.861 -2.935
CH3CCl3 Ethane, 1,1,1-trichloro- 7.187 10.120 -2.933
C6H5F Fluorobenzene 7.276 10.200 -2.924
CH2Br2 dibromomethane 5.757 8.680 -2.923
C4H4N2O2 Uracil 7.178 10.090 -2.912
C6H5NO2 Nitrobenzene 9.363 12.259 -2.896
CCl4 Carbon tetrachloride 7.112 10.002 -2.891
C6H5CH3 toluene 8.982 11.861 -2.879
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 5.540 8.401 -2.860
C6H12 hex-1-ene 8.835 11.650 -2.815
C5H5N Pyridine 6.702 9.493 -2.791
CS2 Carbon disulfide 5.971 8.749 -2.778
C7H16 heptane 10.608 13.371 -2.763
C5H12 Propane, 2,2-dimethyl- 7.477 10.240 -2.763
C6H10 1-Hexyne 8.154 10.900 -2.746
C2H3Br vinyl bromide 4.855 7.590 -2.735
C2H6O2S Dimethyl sulfone 5.686 8.401 -2.714
CHClCCl2 Trichloroethylene 7.039 9.751 -2.712
HCCCl Chloroacetylene 3.365 6.070 -2.704
C6H6 Benzene 7.291 9.959 -2.669
C3H7OC3H7 di-n-propyl ether 9.559 12.219 -2.660
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5.402 8.030 -2.628
C6H5CN phenyl cyanide 9.354 11.981 -2.627
CFCl3 Trichloromonofluoromethane 5.638 8.249 -2.611
C6H12 Cyclohexane 8.407 11.000 -2.593
C6H10O cyclohexanone 8.469 11.061 -2.591
C4H5N Pyrrole 5.377 7.940 -2.563
CH3CCl(CH3)CH3 Propane, 2-chloro-2-methyl- 7.332 9.879 -2.548
C6H14 Hexane 9.089 11.630 -2.541
C5H10O 3-Pentanone 7.392 9.930 -2.538
C3H7OC3H7 di-n-propyl ether 9.686 12.219 -2.533
C5H12O Propane, 1-ethoxy- 8.157 10.680 -2.523
CHClCHCl Ethene, 1,2-dichloro-, (E)- 5.630 8.150 -2.520
CHCl3 Chloroform 5.616 8.129 -2.514
C5H10 2-Pentene, (E)- 7.336 9.839 -2.503
C6H12 Cyclohexane 8.512 11.000 -2.488
CH2Cl2 Methylene chloride 4.172 6.659 -2.487
C5H10O 2-Pentanone 7.445 9.930 -2.485
C5H10O 2-Pentanone 7.446 9.930 -2.484
CH2CHCH2CH2CH3 1-pentene 7.195 9.650 -2.455
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.572 8.000 -2.429
CH3CHCl2 Ethane, 1,1-dichloro- 5.739 8.161 -2.422
C2H8N2 Ethylenediamine 4.784 7.200 -2.416
CHFCl2 fluorodichloromethane 4.210 6.611 -2.401
Si2H6 disilane 7.022 9.410 -2.388
C5H11N Piperidine 7.934 10.320 -2.386
CH2CHCl Ethene, chloro- 4.043 6.410 -2.367
C4H4O Furan 4.863 7.230 -2.367
C3H4N2 1H-Pyrazole 4.864 7.230 -2.366
CH3CH2CH2Br n-propyl bromide 6.710 9.070 -2.360
CH3CH2CH2CN Butanenitrile 6.041 8.400 -2.359
CH2CCl2 Ethene, 1,1-dichloro- 5.472 7.830 -2.358
CH2CHCH2CH2CH3 1-pentene 7.298 9.650 -2.351
CHOCHCHCH3 2-Butenal 6.153 8.500 -2.347
CCl2O Phosgene 4.449 6.790 -2.340
C3H8O2 Methane, dimethoxy- 5.364 7.700 -2.335
C4H6O2 2,3-Butanedione 5.866 8.201 -2.335
C4H6O2 2,3-Butanedione 5.866 8.201 -2.334
C4H6O2 2,3-Butanedione 5.870 8.201 -2.330
CHCCH2CH3 1-Butyne 5.090 7.410 -2.320
C5H11N Piperidine 8.001 10.320 -2.319
CH3SCH3 Dimethyl sulfide 5.247 7.550 -2.303
C5H12 Pentane 7.580 9.879 -2.299
CH3CH(NH2)CH3 2-Propanamine 5.480 7.769 -2.289
C4H10O Methyl propyl ether 6.571 8.860 -2.289
SeF6 Selenium hexafluoride 3.038 5.320 -2.281
C5H8O Cyclopentanone 6.970 9.250 -2.279
C3H4N2 1H-Imidazole 4.824 7.090 -2.266
C4H4S Thiophene 6.751 9.010 -2.259
CH3SOCH3 Dimethyl sulfoxide 5.712 7.969 -2.258
NH2CH2CH2CH3 1-Propanamine 5.460 7.700 -2.239
CH2ClCH2Cl Ethane, 1,2-dichloro- 5.767 8.000 -2.234
C3H7NO dimethylformamide 5.577 7.809 -2.232
CH3COCH2CH3 2-Butanone 5.959 8.190 -2.231
C3H7NO dimethylformamide 5.579 7.809 -2.230
C4H2 Diacetylene 4.581 6.811 -2.229
CF2Cl2 difluorodichloromethane 4.142 6.370 -2.229
CH3COCH2CH3 2-Butanone 5.962 8.190 -2.228
CF3Br Bromotrifluoromethane 3.433 5.650 -2.217
CH3CH2Cl Ethyl chloride 4.374 6.590 -2.216
CH3CH2SH ethanethiol 5.168 7.380 -2.212
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.288 6.499 -2.211
CHOCH2CH2CH3 Butanal 5.980 8.180 -2.200
CH3CH2SH ethanethiol 5.180 7.380 -2.199
Br2 Bromine diatomic 4.235 6.431 -2.196
BrCN Cyanogen bromide 3.634 5.824 -2.190
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 4.315 6.499 -2.185
CH3I methyl iodide 5.153 7.325 -2.172
C5H9N Propanenitrile, 2,2-dimethyl- 7.419 9.591 -2.172
C5H10 Cyclopentane 7.010 9.170 -2.160
CH3CCCH3 2-Butyne 5.328 7.480 -2.152
C2H4S Thiirane 4.758 6.910 -2.152
C3H8O3 1,2,3-Propanetriol 5.709 7.860 -2.151
C4H8O2 Ethyl acetate 6.485 8.620 -2.135
C2H5Br Ethyl bromide 5.146 7.280 -2.134
C4H10O 2-Butanol, (.+/-.)- 6.436 8.570 -2.133
BeH2 beryllium dihydride 2.210 4.340 -2.130
C2H5SC2H5 Diethyl sulfide 8.419 10.549 -2.130
C4H4O2 2-Oxetanone, 4-methylene- 5.886 8.000 -2.114
CH2C(CH3)CH3 1-Propene, 2-methyl- 5.770 7.880 -2.111
C4H8O2 Ethyl acetate 6.509 8.620 -2.111
SF6 Sulfur Hexafluoride 2.383 4.490 -2.107
C3H8O2 Methane, dimethoxy- 5.595 7.700 -2.104
CH3CH2COOH Propanoic Acid 4.860 6.960 -2.100
PF3 Phosphorus trifluoride 2.323 4.414 -2.092
CH2ClCH2OH 2-Chloroethanol 4.789 6.880 -2.091
C4H5N (E)-2-Butenenitrile 6.114 8.201 -2.087
C3H7ONO Propyl nitrite 6.414 8.500 -2.086
P Phosphorus atom 1.546 3.630 -2.084
HI Hydrogen iodide 3.376 5.453 -2.077
C4H10O Ethoxy ethane 6.666 8.730 -2.064
CH3CH(CH3)CN Propanenitrile, 2-methyl- 5.992 8.049 -2.057
C4H10O 1-Butanol 6.515 8.570 -2.055
CH2CHCH2CH3 1-Butene 5.777 7.830 -2.053
C4H10O 1-Butanol 6.522 8.570 -2.047
C6F6 hexafluorobenzene 7.535 9.580 -2.045
CH3Br methyl bromide 3.580 5.610 -2.030
CH2CHCHO Acrolein 4.363 6.379 -2.016
Cl2 Chlorine diatomic 2.608 4.610 -2.002
CH3CCH propyne 3.550 5.550 -2.000
C3H5Cl 1-Propene, 3-chloro- 5.414 7.400 -1.987
C4H8O2 1,4-Dioxane 6.451 8.430 -1.980
CH3CHCHCH3 2-Butene, (E)- 5.903 7.880 -1.977
CH3CH2CH2CH3 Butane 6.048 8.020 -1.972
CH3CH(CH3)CH3 Isobutane 6.045 8.009 -1.964
CF3Cl Methane, chlorotrifluoro- 2.696 4.650 -1.954
H2Se Hydrogen selenide 2.829 4.770 -1.941
CH3CH2CH2CH3 Butane 6.090 8.020 -1.930
C3H7ONO Propyl nitrite 6.612 8.500 -1.888
CH3COOCH3 methyl acetate 4.934 6.811 -1.877
CH3CH2NH2 Ethylamine 3.997 5.870 -1.872
CH3CH2CHO Propanal 4.522 6.350 -1.828
CH3CONH2 Acetamide 3.849 5.670 -1.820
C3H6O3 1,3,5-Trioxane 5.201 7.020 -1.818
C2H6O2 1,2-Ethanediol 3.956 5.710 -1.754
OCS Carbonyl sulfide 3.344 5.090 -1.746
CH2CO Ketene 2.661 4.400 -1.739
CH2CHCH3 Propene 4.257 5.990 -1.732
CH3COCH3 Acetone 4.544 6.270 -1.725
CH3COCH3 Acetone 4.544 6.270 -1.725
C2H5CN ethyl cyanide 4.525 6.240 -1.715
CH3COOH Acetic acid 3.444 5.149 -1.706
C2N2 Cyanogen 3.319 5.015 -1.696
HBr hydrogen bromide 1.925 3.616 -1.690
GeF4 Germanium tetrafluoride 2.386 4.050 -1.664
CH2FCl fluorochloromethane 2.854 4.509 -1.656
CH3CHOHCH3 Isopropyl alcohol 5.019 6.670 -1.651
Xe Xenon atom 2.366 4.005 -1.640
CHF2Cl difluorochloromethane 2.807 4.440 -1.633
H2S Hydrogen sulfide 2.001 3.631 -1.629
C3H7OH 1-Propanol 5.041 6.670 -1.629
CHONH2 formamide 2.458 4.080 -1.621
CHONH2 formamide 2.458 4.080 -1.621
SiH4 Silane 3.159 4.777 -1.619
C2H2 Acetylene 1.870 3.487 -1.617
CH2CCH2 allene 4.076 5.690 -1.614
PF5 Phosphorus pentafluoride 2.053 3.650 -1.597
CH3OCHO methyl formate 3.455 5.050 -1.595
CH3Cl Methyl chloride 2.822 4.416 -1.594
CH3OCH3 Dimethyl ether 3.584 5.160 -1.576
N2H4 Hydrazine 1.888 3.460 -1.572
CH3CF3 Ethane, 1,1,1-trifluoro- 2.828 4.400 -1.571
C3H6 Cyclopropane 4.069 5.640 -1.571
CH3COCH3 Acetone 4.709 6.270 -1.560
N(CH3)3 Trimethylamine 5.537 7.076 -1.539
CH3CH2OH Ethanol 3.583 5.112 -1.530
CH3NO2 Methane, nitro- 3.276 4.800 -1.524
SO2 Sulfur dioxide 2.360 3.882 -1.522
SiF4 Silicon tetrafluoride 1.797 3.319 -1.522
CF4 Carbon tetrafluoride 1.392 2.824 -1.432
CH3NHCH3 Dimethylamine 4.047 5.447 -1.400
O3 Ozone 1.698 3.079 -1.382
PH3 Phosphine 2.878 4.237 -1.359
C3H2N2 Malononitrile 4.443 5.790 -1.346
C5H8 Spiropentane 6.712 8.049 -1.337
C2H4O Ethylene oxide 3.097 4.431 -1.333
CHF3 Methane, trifluoro- 1.475 2.801 -1.325
HCl Hydrogen chloride 1.198 2.515 -1.316
HCOOH Formic acid 2.009 3.319 -1.310
C3H8 Propane 4.613 5.921 -1.308
NO2 Nitrogen dioxide 1.632 2.910 -1.278
C5H12 Butane, 2-methyl- 7.492 8.770 -1.277
CH3NH2 methyl amine 2.505 3.754 -1.249
CH3CN Acetonitrile 3.039 4.280 -1.240
N2O Nitrous oxide 1.761 2.998 -1.236
NF3 Nitrogen trifluoride 1.613 2.810 -1.197
CH2F2 Methane, difluoro- 1.566 2.761 -1.195
BF3 Borane, trifluoro- 1.249 2.420 -1.171
NH3 Ammonia 0.943 2.103 -1.159
CH3CHO Acetaldehyde 3.133 4.278 -1.145
B3N3H6 borazine 6.870 8.000 -1.131
H2CO Formaldehyde 1.642 2.770 -1.127
C2H6 Ethane 3.099 4.226 -1.127
CH3OH Methyl alcohol 2.087 3.210 -1.123
HCN Hydrogen cyanide 1.514 2.593 -1.080
C2H6 Ethane 3.157 4.226 -1.069
CO2 Carbon dioxide 1.515 2.507 -0.992
FCN Cyanogen fluoride 1.629 2.550 -0.921
CH3F Methyl fluoride 1.636 2.540 -0.904
H2O Water 0.608 1.501 -0.893
O2 Oxygen diatomic 0.727 1.562 -0.835
O2 Oxygen diatomic 0.727 1.562 -0.835
NO Nitric oxide 0.885 1.698 -0.813
O2 Oxygen diatomic 0.810 1.562 -0.751
CH4 Methane 1.697 2.448 -0.751
C10H8 Azulene 14.801 15.520 -0.719
C10H8 Azulene 14.801 15.520 -0.719
CO Carbon monoxide 1.239 1.953 -0.714
F2 Fluorine diatomic 0.481 1.160 -0.679
N2 Nitrogen diatomic 1.035 1.710 -0.675
CO Carbon monoxide 1.402 1.953 -0.551
HF Hydrogen fluoride 0.253 0.800 -0.547
MgO magnesium oxide 7.001 1.750 5.251
CaO Calcium monoxide 11.464 2.841 8.623