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Comparison of polarizabilities for B2PLYP/6-31G(2df,p)

Units are Å3
Change units.
species name calculated experimental difference
HCCCl Chloroacetylene 4.197    
(CH3)3CC(CH3)3 tetramethylbutane 12.726 15.610 -2.884
C9H20 Nonane 14.870 17.370 -2.501
PCl3 Phosphorus trichloride 8.598 10.634 -2.035
PBr3 Phosphorus tribromide 12.446 14.380 -1.934
C6H12 hex-1-ene 9.754 11.650 -1.897
AsCl3 Arsenous trichloride 9.474 11.370 -1.897
CSe2 Carbon diselenide 9.471 11.269 -1.798
CHBr3 bromoform 10.140 11.840 -1.700
CH3CH(NH2)CH3 2-Propanamine 6.133 7.769 -1.636
CH2Cl2 Methylene chloride 5.026 6.659 -1.634
CH3SCH3 Dimethyl sulfide 5.954 7.550 -1.596
NH2CH2CH2CH3 1-Propanamine 6.127 7.700 -1.573
CH3CH2Cl Ethyl chloride 5.031 6.590 -1.559
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 6.475 8.030 -1.555
CHCl2CHF2 1,1-dichloro-2,2-difluoroethane 6.855 8.401 -1.546
C2H4S Thiirane 5.395 6.910 -1.515
C5H8O Cyclopentanone 7.741 9.250 -1.508
CH3CH2SH ethanethiol 5.883 7.380 -1.497
CH3CHCl2 Ethane, 1,1-dichloro- 6.676 8.161 -1.484
CH3CH2SH ethanethiol 5.906 7.380 -1.473
CH2ClCH2Cl Ethane, 1,2-dichloro- 6.551 8.000 -1.449
CH3SOCH3 Dimethyl sulfoxide 6.526 7.969 -1.444
CH2C(CH3)CH3 1-Propene, 2-methyl- 6.457 7.880 -1.424
CHCl3 Chloroform 6.743 8.129 -1.387
CH3CH(CH3)CH3 Isobutane 6.629 8.009 -1.380
CHFCl2 fluorodichloromethane 5.232 6.611 -1.379
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.121 6.499 -1.378
CH3CCH propyne 4.188 5.550 -1.362
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 5.144 6.499 -1.356
C6H4Cl2 1,3-dichlorobenzene 12.376 13.729 -1.353
C4H10O 1-Butanol 7.235 8.570 -1.335
CH2CCl2 Ethene, 1,1-dichloro- 6.504 7.830 -1.327
CCl2O Phosgene 5.470 6.790 -1.320
CH3CH2NH2 Ethylamine 4.552 5.870 -1.318
CH3CH(CH3)CN Propanenitrile, 2-methyl- 6.753 8.049 -1.296
CH2ClCH2OH 2-Chloroethanol 5.587 6.880 -1.293
CH3CH2COOH Propanoic Acid 5.690 6.960 -1.270
C4H2 Diacetylene 5.597 6.811 -1.214
C4H8O2 Ethyl acetate 7.411 8.620 -1.208
CH2CHCHO Acrolein 5.185 6.379 -1.195
Cl2 Chlorine diatomic 3.423 4.610 -1.187
CH2CHCH3 Propene 4.816 5.990 -1.174
CH3CH2CHO Propanal 5.199 6.350 -1.150
PF3 Phosphorus trifluoride 3.284 4.414 -1.130
SiH4 Silane 3.661 4.777 -1.116
CH2CO Ketene 3.297 4.400 -1.103
C2H4 Ethylene 3.122 4.188 -1.065
CH3Br methyl bromide 4.545 5.610 -1.065
H2S Hydrogen sulfide 2.567 3.631 -1.064
CH3OCH3 Dimethyl ether 4.100 5.160 -1.060
H2Se Hydrogen selenide 3.720 4.770 -1.050
CH3CH2OH Ethanol 4.067 5.112 -1.045
CH3CHOHCH3 Isopropyl alcohol 5.625 6.670 -1.045
C3H7OH 1-Propanol 5.630 6.670 -1.040
CH3Cl Methyl chloride 3.391 4.416 -1.025
N2H4 Hydrazine 2.441 3.460 -1.019
CF2Cl2 difluorodichloromethane 5.352 6.370 -1.018
CH3COOH Acetic acid 4.145 5.149 -1.004
CH3CONH2 Acetamide 4.674 5.670 -0.996
O3 Ozone 2.104 3.079 -0.975
OCS Carbonyl sulfide 4.130 5.090 -0.960
SeF6 Selenium hexafluoride 4.366 5.320 -0.954
C2N2 Cyanogen 4.072 5.015 -0.943
CH2FCl fluorochloromethane 3.580 4.509 -0.929
C2H4O Ethylene oxide 3.528 4.431 -0.903
CHONH2 formamide 3.178 4.080 -0.901
CHONH2 formamide 3.178 4.080 -0.901
CH3OCHO methyl formate 4.181 5.050 -0.869
CH3NO2 Methane, nitro- 3.934 4.800 -0.866
N(CH3)3 Trimethylamine 6.210 7.076 -0.865
CH3NHCH3 Dimethylamine 4.590 5.447 -0.857
C3H8 Propane 5.071 5.921 -0.850
PH3 Phosphine 3.395 4.237 -0.841
HCl Hydrogen chloride 1.703 2.515 -0.812
CH3NH2 methyl amine 2.961 3.754 -0.793
SO2 Sulfur dioxide 3.113 3.882 -0.769
CH3OH Methyl alcohol 2.480 3.210 -0.729
NH3 Ammonia 1.382 2.103 -0.720
HBr hydrogen bromide 2.902 3.616 -0.713
NO2 Nitrogen dioxide 2.198 2.910 -0.712
CH3CN Acetonitrile 3.581 4.280 -0.698
HCOOH Formic acid 2.623 3.319 -0.697
H2CO Formaldehyde 2.083 2.770 -0.687
HCN Hydrogen cyanide 1.917 2.593 -0.676
N2O Nitrous oxide 2.372 2.998 -0.625
CH3CHO Acetaldehyde 3.675 4.278 -0.603
CH2F2 Methane, difluoro- 2.164 2.761 -0.597
H2O Water 0.925 1.501 -0.576
NF3 Nitrogen trifluoride 2.241 2.810 -0.569
CHF3 Methane, trifluoro- 2.261 2.801 -0.539
CH4 Methane 1.934 2.448 -0.514
CH3F Methyl fluoride 2.055 2.540 -0.485
H2 Hydrogen diatomic 0.367 0.787 -0.420
NO Nitric oxide 1.282 1.698 -0.416
CO2 Carbon dioxide 2.096 2.507 -0.411
CO Carbon monoxide 1.549 1.953 -0.404
O2 Oxygen diatomic 1.178 1.562 -0.384
FCN Cyanogen fluoride 2.178 2.550 -0.372
N2 Nitrogen diatomic 1.395 1.710 -0.315
HF Hydrogen fluoride 0.559 0.800 -0.241
F2 Fluorine diatomic 0.963 1.160 -0.198
H2+ Hydrogen cation 0.315 0.469 -0.154
C10H8 Azulene 16.587 15.520 1.067