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

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.251    
C16H10 Pyrene 25.370 29.720 -4.350
(CH3)3CC(CH3)3 tetramethylbutane 12.890 15.610 -2.719
CH2CHCHCH2 1,3-Butadiene 6.302 8.881 -2.578
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
PCl3 Phosphorus trichloride 8.607 10.634 -2.026
CSe2 Carbon diselenide 9.287 11.269 -1.983
AsCl3 Arsenous trichloride 9.436 11.370 -1.934
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
C6H12 hex-1-ene 9.887 11.650 -1.763
C3H7OC3H7 di-n-propyl ether 10.630 12.219 -1.589
CH3CH(NH2)CH3 2-Propanamine 6.215 7.769 -1.554
CH2CHCH2CH2CH3 1-pentene 8.106 9.650 -1.544
CH2Cl2 Methylene chloride 5.116 6.659 -1.544
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.889 8.401 -1.512
NH2CH2CH2CH3 1-Propanamine 6.203 7.700 -1.496
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.538 8.030 -1.492
C3H7OC3H7 di-n-propyl ether 10.736 12.219 -1.483
CH3SCH3 Dimethyl sulfide 6.072 7.550 -1.478
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
CH3SOCH3 Dimethyl sulfoxide 6.552 7.969 -1.418
CH3CHCl2 Ethane, 1,1-dichloro- 6.778 8.161 -1.383
CH3CH2SH ethanethiol 6.002 7.380 -1.377
CH3CH2SH ethanethiol 6.018 7.380 -1.361
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.645 8.000 -1.356
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.539 7.880 -1.342
CCl2O Phosgene 5.449 6.790 -1.341
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 4.239 5.550 -1.311
CHCl3 Chloroform 6.826 8.129 -1.303
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
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
CH2ClCH2OH 2-Chloroethanol 5.649 6.880 -1.231
C4H2 Diacetylene 5.582 6.811 -1.228
CH2CHCHO Acrolein 5.164 6.379 -1.215
C4H8O2 Ethyl acetate 7.406 8.620 -1.214
PF3 Phosphorus trifluoride 3.228 4.414 -1.187
Cl2 Chlorine diatomic 3.461 4.610 -1.149
SeF6 Selenium hexafluoride 4.178 5.320 -1.142
CH2CO Ketene 3.260 4.400 -1.140
CH3CH2CHO Propanal 5.228 6.350 -1.122
CH2CHCH3 Propene 4.892 5.990 -1.098
SiH4 Silane 3.694 4.777 -1.083
C2H2 Acetylene 2.421 3.487 -1.065
C3H6 Cyclopropane 4.576 5.640 -1.064
C2N2 Cyanogen 3.954 5.015 -1.061
CH3Br methyl bromide 4.551 5.610 -1.059
CH3COOH Acetic acid 4.121 5.149 -1.028
C2H4 Ethylene 3.165 4.188 -1.023
CH3CONH2 Acetamide 4.650 5.670 -1.020
H2S Hydrogen sulfide 2.616 3.631 -1.015
OCS Carbonyl sulfide 4.084 5.090 -1.006
N2H4 Hydrazine 2.454 3.460 -1.006
CF2Cl2 difluorodichloromethane 5.366 6.370 -1.004
CH3OCH3 Dimethyl ether 4.156 5.160 -1.003
H2Se Hydrogen selenide 3.771 4.770 -0.999
CH3CH2OH Ethanol 4.119 5.112 -0.994
CH3CHOHCH3 Isopropyl alcohol 5.680 6.670 -0.990
C3H7OH 1-Propanol 5.690 6.670 -0.980
CH3Cl Methyl chloride 3.453 4.416 -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
CH3NO2 Methane, nitro- 3.904 4.800 -0.895
CH3OCHO methyl formate 4.159 5.050 -0.892
CH2FCl fluorochloromethane 3.624 4.509 -0.885
SO2 Sulfur dioxide 2.998 3.882 -0.884
C2H4O Ethylene oxide 3.547 4.431 -0.883
N(CH3)3 Trimethylamine 6.281 7.076 -0.794
PH3 Phosphine 3.446 4.237 -0.790
CH3NHCH3 Dimethylamine 4.663 5.447 -0.785
HCl Hydrogen chloride 1.733 2.515 -0.781
C3H8 Propane 5.165 5.921 -0.757
CH3NH2 methyl amine 3.001 3.754 -0.753
NO2 Nitrogen dioxide 2.159 2.910 -0.751
HCOOH Formic acid 2.579 3.319 -0.741
HBr hydrogen bromide 2.899 3.616 -0.716
C2H6 Ethane 3.512 4.226 -0.714
N2O Nitrous oxide 2.288 2.998 -0.710
NH3 Ammonia 1.394 2.103 -0.708
CH3OH Methyl alcohol 2.502 3.210 -0.708
CH3CN Acetonitrile 3.581 4.280 -0.699
H2CO Formaldehyde 2.081 2.770 -0.688
HCN Hydrogen cyanide 1.906 2.593 -0.687
C2H6 Ethane 3.557 4.226 -0.669
NF3 Nitrogen trifluoride 2.165 2.810 -0.645
CH3CHO Acetaldehyde 3.687 4.278 -0.592
CH2F2 Methane, difluoro- 2.180 2.761 -0.581
H2O Water 0.926 1.501 -0.575
CHF3 Methane, trifluoro- 2.243 2.801 -0.558
BF3 Borane, trifluoro- 1.925 2.420 -0.495
CO2 Carbon dioxide 2.031 2.507 -0.476
CH3F Methyl fluoride 2.078 2.540 -0.461
CH4 Methane 1.989 2.448 -0.459
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 1.170 1.562 -0.392
N2 Nitrogen diatomic 1.363 1.710 -0.347
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
H2+ Hydrogen cation 0.364 0.469 -0.106
C10H8 Azulene 16.522 15.520 1.002