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Comparison of polarizabilities for M06-2X/aug-cc-pVTZ

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 5.480    
CH2CHCHCH2 1,3-Butadiene 7.645 8.881 -1.236
PF3 Phosphorus trifluoride 3.748 4.414 -0.666
CSe2 Carbon diselenide 10.653 11.269 -0.616
C5H8O Cyclopentanone 8.767 9.250 -0.483
CH3CH(NH2)CH3 2-Propanamine 7.312 7.769 -0.458
SeF6 Selenium hexafluoride 4.880 5.320 -0.440
CH3CH2Cl Ethyl chloride 6.176 6.590 -0.414
NH2CH2CH2CH3 1-Propanamine 7.298 7.700 -0.401
C2H4S Thiirane 6.539 6.910 -0.371
O3 Ozone 2.722 3.079 -0.357
PBr3 Phosphorus tribromide 14.033 14.380 -0.347
PCl3 Phosphorus trichloride 10.295 10.634 -0.339
C3H6 Cyclopropane 5.308 5.640 -0.332
CH3CH2COOH Propanoic Acid 6.630 6.960 -0.330
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.173 6.499 -0.326
AsCl3 Arsenous trichloride 11.047 11.370 -0.323
CH3CH2NH2 Ethylamine 5.552 5.870 -0.318
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 6.189 6.499 -0.310
CH3CH(CH3)CH3 Isobutane 7.709 8.009 -0.300
CH3CH2CHO Propanal 6.060 6.350 -0.289
CH3SCH3 Dimethyl sulfide 7.261 7.550 -0.289
C2H4O Ethylene oxide 4.142 4.431 -0.288
CH2Cl2 Methylene chloride 6.398 6.659 -0.261
CH3OCH3 Dimethyl ether 4.900 5.160 -0.259
C6H12 hex-1-ene 11.392 11.650 -0.258
CH3CH2OH Ethanol 4.860 5.112 -0.253
CH3COOH Acetic acid 4.917 5.149 -0.233
CH3CH(CH3)CN Propanenitrile, 2-methyl- 7.826 8.049 -0.223
CH3CCH propyne 5.329 5.550 -0.221
C2N2 Cyanogen 4.796 5.015 -0.219
H2CO Formaldehyde 2.555 2.770 -0.215
CH2CO Ketene 4.188 4.400 -0.211
CH3SOCH3 Dimethyl sulfoxide 7.761 7.969 -0.208
CH2F2 Methane, difluoro- 2.556 2.761 -0.204
NO2 Nitrogen dioxide 2.710 2.910 -0.200
CH2C(CH3)CH3 1-Propene, 2-methyl- 7.681 7.880 -0.200
SO2 Sulfur dioxide 3.684 3.882 -0.198
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 8.204 8.401 -0.196
H2Se Hydrogen selenide 4.591 4.770 -0.179
GeCl4 Germanium Tetrachloride 12.313 12.490 -0.177
N2O Nitrous oxide 2.821 2.998 -0.177
NF3 Nitrogen trifluoride 2.636 2.810 -0.173
SiH4 Silane 4.604 4.777 -0.173
CH3Br methyl bromide 5.440 5.610 -0.170
BF3 Borane, trifluoro- 2.254 2.420 -0.166
C4H10O 1-Butanol 8.406 8.570 -0.163
CH2CHCHO Acrolein 6.220 6.379 -0.159
CCl2O Phosgene 6.639 6.790 -0.151
CHF3 Methane, trifluoro- 2.651 2.801 -0.150
C2H4 Ethylene 4.041 4.188 -0.146
C4H8O2 Ethyl acetate 8.480 8.620 -0.140
CH3OCHO methyl formate 4.912 5.050 -0.138
CH3CH2SH ethanethiol 7.242 7.380 -0.138
CH3OH Methyl alcohol 3.072 3.210 -0.137
H2O Water 1.364 1.501 -0.137
N2H4 Hydrazine 3.327 3.460 -0.133
CHBr3 bromoform 11.708 11.840 -0.132
CHFCl2 fluorodichloromethane 6.480 6.611 -0.131
CH3NO2 Methane, nitro- 4.678 4.800 -0.121
CH3CH2SH ethanethiol 7.261 7.380 -0.119
HCOOH Formic acid 3.205 3.319 -0.114
HCN Hydrogen cyanide 2.484 2.593 -0.109
CHONH2 formamide 3.975 4.080 -0.104
CH2CHCH3 Propene 5.887 5.990 -0.102
CHONH2 formamide 3.978 4.080 -0.102
O2 Oxygen diatomic 1.478 1.562 -0.084
CH3F Methyl fluoride 2.459 2.540 -0.081
Cl2 Chlorine diatomic 4.535 4.610 -0.075
CH3Cl Methyl chloride 4.343 4.416 -0.073
C3H7OH 1-Propanol 6.600 6.670 -0.070
C2H6 Ethane 4.157 4.226 -0.069
CH3CHOHCH3 Isopropyl alcohol 6.602 6.670 -0.068
CH2ClCH2OH 2-Chloroethanol 6.814 6.880 -0.067
NH3 Ammonia 2.042 2.103 -0.061
C2H2 Acetylene 3.426 3.487 -0.061
C2H6 Ethane 4.172 4.226 -0.054
CH2FCl fluorochloromethane 4.458 4.509 -0.051
HBr hydrogen bromide 3.565 3.616 -0.051
CO Carbon monoxide 1.906 1.953 -0.047
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 7.988 8.030 -0.042
OCS Carbonyl sulfide 5.057 5.090 -0.034
O2 Oxygen diatomic 1.530 1.562 -0.032
CO2 Carbon dioxide 2.481 2.507 -0.026
HF Hydrogen fluoride 0.774 0.800 -0.026
NO Nitric oxide 1.673 1.698 -0.025
CH3CONH2 Acetamide 5.661 5.670 -0.009
CH3NH2 methyl amine 3.747 3.754 -0.006
H2S Hydrogen sulfide 3.634 3.631 0.004
F2 Fluorine diatomic 1.166 1.160 0.005
H2 Hydrogen diatomic 0.795 0.787 0.008
CH4 Methane 2.462 2.448 0.014
CH3CN Acetonitrile 4.296 4.280 0.016
H2+ Hydrogen cation 0.493 0.469 0.023
CH3CHCl2 Ethane, 1,1-dichloro- 8.189 8.161 0.029
N2 Nitrogen diatomic 1.741 1.710 0.031
C3H8 Propane 5.955 5.921 0.033
HCl Hydrogen chloride 2.554 2.515 0.039
CH2ClCH2Cl Ethane, 1,2-dichloro- 8.059 8.000 0.059
CH3CHO Acetaldehyde 4.372 4.278 0.094
FCN Cyanogen fluoride 2.649 2.550 0.099
CH3NHCH3 Dimethylamine 5.570 5.447 0.123
CF2Cl2 difluorodichloromethane 6.508 6.370 0.138
CH2CCl2 Ethene, 1,1-dichloro- 8.033 7.830 0.203
PH3 Phosphine 4.502 4.237 0.265
CHCl3 Chloroform 8.409 8.129 0.280
N(CH3)3 Trimethylamine 7.412 7.076 0.336
C4H2 Diacetylene 7.154 6.811 0.343
CO Carbon monoxide 2.356 1.953 0.403
C6H4Cl2 1,3-dichlorobenzene 14.553 13.729 0.824
C10H8 Azulene 19.113 15.520 3.593