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Comparison of polarizabilities for M06-2X/6-31G(2df,p)

Units are Å3
Change units.
species name calculated experimental difference
C4H8O2 Butanoic acid 7.344    
K Potassium atom 31.892 43.400 -11.508
C60 Buckminsterfullerene 69.739 79.000 -9.261
C16H10 Pyrene 25.370 29.720 -4.350
ClF3 Chlorine trifluoride 3.272 7.483 -4.211
SiH3Cl chlorosilane 5.038 9.113 -4.076
ClF3 Chlorine trifluoride 3.823 7.483 -3.660
C24H12 Coronene 39.159 42.499 -3.340
(CH3)3CC(CH3)3 tetramethylbutane 12.890 15.610 -2.719
CH2CHCHCH2 1,3-Butadiene 6.302 8.881 -2.578
C10H8 naphthalene 14.983 17.400 -2.416
C10H22 Decane 16.704 19.100 -2.395
C9H20 Nonane 15.089 17.370 -2.281
C6H15N triethylamine 11.155 13.380 -2.225
PBr3 Phosphorus tribromide 12.164 14.380 -2.216
C6H5CHO benzaldehyde 10.724 12.800 -2.077
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- 15.823 17.886 -2.063
PCl3 Phosphorus trichloride 8.607 10.634 -2.026
As4 Arsenic tetramer 15.268 17.293 -2.026
BCl3 Borane, trichloro- 6.704 8.700 -1.996
CSe2 Carbon diselenide 9.287 11.269 -1.983
AsCl3 Arsenous trichloride 9.436 11.370 -1.934
BeH2 beryllium dihydride 2.448 4.340 -1.893
CS2 Carbon disulfide 6.861 8.749 -1.888
CHBr3 bromoform 9.988 11.840 -1.852
CCl3CHO trichloroacetaldehyde 8.670 10.500 -1.830
GeCl4 Germanium Tetrachloride 10.671 12.490 -1.819
HCCCl Chloroacetylene 4.251 6.070 -1.819
CH3CHBrCH3 i-propyl bromide 7.809 9.600 -1.791
C6H12 hex-1-ene 9.887 11.650 -1.763
C2H6O2S Dimethyl sulfone 6.643 8.401 -1.757
Cl2CS Thiophosgene 7.834 9.573 -1.738
C2H3Br vinyl bromide 5.959 7.590 -1.631
CH2Cl2 Methylene chloride 5.058 6.659 -1.602
C4H5N Pyrrole 6.344 7.940 -1.596
C3H7OC3H7 di-n-propyl ether 10.630 12.219 -1.589
CH3CH2CH2CN Butanenitrile 6.834 8.400 -1.566
CH3CH(NH2)CH3 2-Propanamine 6.215 7.769 -1.554
Si2H6 disilane 7.857 9.410 -1.553
CH2CHCH2CH2CH3 1-pentene 8.106 9.650 -1.544
C5H10O 3-Pentanone 8.394 9.930 -1.535
CCl4 Carbon tetrachloride 8.469 10.002 -1.533
C2H3Cl Ethene, chloro- 4.881 6.410 -1.529
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.889 8.401 -1.512
CHCCH2CH3 1-Butyne 5.906 7.410 -1.504
NH2CH2CH2CH3 1-Propanamine 6.203 7.700 -1.497
CH3SCH3 Dimethyl sulfide 6.055 7.550 -1.495
C6H6 Benzene 8.467 9.959 -1.493
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.538 8.030 -1.492
C3H7OC3H7 di-n-propyl ether 10.736 12.219 -1.483
CH3CH2Cl Ethyl chloride 5.114 6.590 -1.476
C5H8O Cyclopentanone 7.781 9.250 -1.468
C2H4S Thiirane 5.458 6.910 -1.452
C4H10O Methyl propyl ether 7.411 8.860 -1.449
C4H4O Furan 5.785 7.230 -1.445
CH3SOCH3 Dimethyl sulfoxide 6.546 7.969 -1.423
CH3CHCl2 Ethane, 1,1-dichloro- 6.778 8.161 -1.383
CHCl3 Chloroform 6.751 8.129 -1.379
CH3CH2SH ethanethiol 6.002 7.380 -1.377
C3H4N2 1H-Imidazole 5.724 7.090 -1.366
CH3CH2SH ethanethiol 6.018 7.380 -1.361
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.645 8.000 -1.356
BBr3 Boron tribromide 9.998 11.351 -1.353
CH2Br2 dibromomethane 7.336 8.680 -1.344
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.539 7.880 -1.342
CCl2O Phosgene 5.449 6.790 -1.341
CH2CHCHO Acrolein 5.046 6.379 -1.333
CHFCl2 fluorodichloromethane 5.281 6.611 -1.329
C6H4Cl2 1,3-dichlorobenzene 12.416 13.729 -1.313
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.187 6.499 -1.312
CH3CCH propyne 4.254 5.550 -1.296
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.213 6.499 -1.286
CH3CH(CH3)CH3 Isobutane 6.730 8.009 -1.280
CH3CH2COOH Propanoic Acid 5.683 6.960 -1.278
C3H7ONO Propyl nitrite 7.227 8.500 -1.273
CH2CHCH2CH3 1-Butene 6.567 7.830 -1.263
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.789 8.049 -1.261
CH2CCl2 Ethene, 1,1-dichloro- 6.573 7.830 -1.257
CH3CH2NH2 Ethylamine 4.619 5.870 -1.251
C4H10O 1-Butanol 7.323 8.570 -1.247
CH3CH2CH2CH3 Butane 6.784 8.020 -1.236
CH2ClCH2OH 2-Chloroethanol 5.649 6.880 -1.231
C4H2 Diacetylene 5.582 6.811 -1.228
BrCN Cyanogen bromide 4.626 5.824 -1.197
CH2CHCHO Acrolein 5.188 6.379 -1.191
CH3CH2CH2Br n-propyl bromide 7.879 9.070 -1.191
PF3 Phosphorus trifluoride 3.228 4.414 -1.187
C4H8O2 Ethyl acetate 7.434 8.620 -1.186
P Phosphorus atom 2.456 3.630 -1.174
Cl2 Chlorine diatomic 3.461 4.610 -1.149
SeF6 Selenium hexafluoride 4.178 5.320 -1.142
CH2CO Ketene 3.271 4.400 -1.128
CH3CH2CHO Propanal 5.228 6.350 -1.122
SiH4 Silane 3.682 4.777 -1.096
CH2CHCH3 Propene 4.902 5.990 -1.088
HCOOC2H5 Ethyl formate 5.803 6.880 -1.077
C2H2 Acetylene 2.423 3.487 -1.064
C2N2 Cyanogen 3.954 5.015 -1.061
CF2Cl2 difluorodichloromethane 5.318 6.370 -1.053
C3H6 Cyclopropane 4.589 5.640 -1.051
C2H5Br Ethyl bromide 6.244 7.280 -1.036
CH3COOH Acetic acid 4.121 5.149 -1.028
CH3COCH3 Acetone 5.245 6.270 -1.025
H2S Hydrogen sulfide 2.608 3.631 -1.022
C2H5CN ethyl cyanide 5.218 6.240 -1.022
CH3Br methyl bromide 4.589 5.610 -1.021
CH3CONH2 Acetamide 4.650 5.670 -1.020
OCS Carbonyl sulfide 4.073 5.090 -1.017
CH3OCH3 Dimethyl ether 4.151 5.160 -1.008
N2H4 Hydrazine 2.454 3.460 -1.006
C2H4 Ethylene 3.182 4.188 -1.006
H2Se Hydrogen selenide 3.771 4.770 -0.999
CH3CHOHCH3 Isopropyl alcohol 5.680 6.670 -0.990
CH3CH2OH Ethanol 4.126 5.112 -0.986
C3H7OH 1-Propanol 5.690 6.670 -0.980
CH3Cl Methyl chloride 3.439 4.416 -0.977
C3H7OH 1-Propanol 5.708 6.670 -0.962
O3 Ozone 2.133 3.079 -0.947
CHONH2 formamide 3.135 4.080 -0.944
CHONH2 formamide 3.137 4.080 -0.942
AsH3 Arsine 4.541 5.468 -0.927
C3H6O3 1,3,5-Trioxane 6.096 7.020 -0.924
CH2CCH2 allene 4.787 5.690 -0.903
CH3NO2 Methane, nitro- 3.904 4.800 -0.895
CH3OCHO methyl formate 4.159 5.050 -0.892
SO3 Sulfur trioxide 3.406 4.297 -0.891
CF3Cl Methane, chlorotrifluoro- 3.760 4.650 -0.890
CH2FCl fluorochloromethane 3.624 4.509 -0.885
SO2 Sulfur dioxide 3.003 3.882 -0.880
C2H4O Ethylene oxide 3.563 4.431 -0.868
CH3SH Methanethiol 4.331 5.186 -0.856
CF3Br Bromotrifluoromethane 4.815 5.650 -0.835
B2H6 Diborane 4.308 5.115 -0.807
PH3 Phosphine 3.438 4.237 -0.799
N(CH3)3 Trimethylamine 6.281 7.076 -0.794
HCl Hydrogen chloride 1.721 2.515 -0.794
CH3NHCH3 Dimethylamine 4.663 5.447 -0.785
SF6 Sulfur Hexafluoride 3.739 4.490 -0.751
C3H8 Propane 5.178 5.921 -0.743
CH3NH2 methyl amine 3.011 3.754 -0.743
NO2 Nitrogen dioxide 2.170 2.910 -0.741
HCOOH Formic acid 2.591 3.319 -0.728
CF3CHF2 pentafluoroethane 3.896 4.623 -0.727
F2SO Thionyl Fluoride 3.202 3.927 -0.724
HBr hydrogen bromide 2.899 3.616 -0.716
C2H6 Ethane 3.512 4.226 -0.714
Br2 Bromine diatomic 5.720 6.431 -0.712
GeF4 Germanium tetrafluoride 3.341 4.050 -0.708
CH3OH Methyl alcohol 2.502 3.210 -0.708
NH3 Ammonia 1.398 2.103 -0.705
N2O Nitrous oxide 2.301 2.998 -0.697
HCOOH Formic acid 2.631 3.319 -0.689
HCN Hydrogen cyanide 1.913 2.593 -0.681
CH3CN Acetonitrile 3.599 4.280 -0.680
H2CO Formaldehyde 2.096 2.770 -0.674
NF3 Nitrogen trifluoride 2.152 2.810 -0.657
C2H6 Ethane 3.579 4.226 -0.647
CH2F2 Methane, difluoro- 2.170 2.761 -0.590
CH3CHO Acetaldehyde 3.706 4.278 -0.572
H2O Water 0.929 1.501 -0.572
CHF3 Methane, trifluoro- 2.236 2.801 -0.565
C2H5F fluoroethane 3.666 4.164 -0.498
BF3 Borane, trifluoro- 1.925 2.420 -0.495
CO2 Carbon dioxide 2.036 2.507 -0.472
CH4 Methane 1.986 2.448 -0.462
CH3F Methyl fluoride 2.085 2.540 -0.455
PF5 Phosphorus pentafluoride 3.203 3.650 -0.447
O2 Oxygen diatomic 1.115 1.562 -0.446
NO Nitric oxide 1.259 1.698 -0.440
CO Carbon monoxide 1.518 1.953 -0.435
FCN Cyanogen fluoride 2.128 2.550 -0.422
H2 Hydrogen diatomic 0.386 0.787 -0.402
O2 Oxygen diatomic 1.176 1.562 -0.386
N2 Nitrogen diatomic 1.374 1.710 -0.336
CO Carbon monoxide 1.639 1.953 -0.315
HF Hydrogen fluoride 0.565 0.800 -0.235
F2 Fluorine diatomic 0.951 1.160 -0.210
GeH4 Germane 4.642 4.770 -0.128
H2+ Hydrogen cation 0.364 0.469 -0.106
C10H8 Azulene 16.522 15.520 1.002
N2 Nitrogen diatomic 2.970 1.710 1.260
CaO Calcium monoxide 12.629 2.841 9.788