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III.G.11.

Comparison of polarizabilities for BLYP/6-311G**

species name calculated experimental difference
NaLi lithium sodium 31.348 39.999 -8.651
Na Sodium atom 20.162 24.110 -3.947
Li Lithium atom 20.436 24.330 -3.894
CCl4 Carbon tetrachloride 8.219 10.002 -1.783
CH3Br methyl bromide 4.001 5.610 -1.609
CF2Cl2 difluorodichloromethane 4.898 6.370 -1.473
Cl Chlorine atom 0.726 2.180 -1.454
CFCl3 Trichloromonofluoromethane 6.532 7.931 -1.399
CF3Cl Methane, chlorotrifluoro- 3.377 4.740 -1.363
CH3SCH3 Dimethyl sulfide 6.296 7.550 -1.254
H2S Hydrogen sulfide 2.427 3.631 -1.203
CH3Cl Methyl chloride 3.232 4.416 -1.184
C5H5N Pyridine 8.317 9.493 -1.176
C6H5F Fluorobenzene 9.054 10.200 -1.146
CH2F2 Methane, difluoro- 2.054 3.200 -1.146
HCl Hydrogen chloride 1.374 2.515 -1.141
Ar Argon atom 0.525 1.664 -1.139
C2H2 Acetylene 2.498 3.487 -0.989
NO2 Nitrogen dioxide 1.993 2.910 -0.918
C2H4 Ethylene 3.366 4.188 -0.822
N2O Nitrous oxide 2.180 2.998 -0.818
CF4 Carbon tetrafluoride 2.048 2.824 -0.776
B Boron atom 2.274 3.030 -0.756
C Carbon atom 1.069 1.760 -0.691
C3H6 Cyclopropane 4.958 5.640 -0.682
CH3OCH3 Dimethyl ether 4.494 5.160 -0.666
CH3CH2OH Ethanol 4.452 5.112 -0.661
H2CO Formaldehyde 2.141 2.770 -0.629
NH3 Ammonia 1.479 2.103 -0.623
HCOOH Formic acid 2.702 3.319 -0.617
CH2CCH2 allene 5.083 5.690 -0.607
H2O Water 0.918 1.501 -0.583
O2 Oxygen diatomic 0.979 1.562 -0.583
CO2 Carbon dioxide 1.935 2.507 -0.572
NO Nitric oxide 1.126 1.698 -0.572
N Nitrogen atom 0.573 1.100 -0.527
CH3NH2 methyl amine 3.227 3.754 -0.526
O Oxygen atom 0.286 0.802 -0.516
CH3F Methyl fluoride 2.062 2.540 -0.478
CH3OH Methyl alcohol 2.621 3.081 -0.460
CH3OH Methyl alcohol 2.621 3.081 -0.460
CO Carbon monoxide 1.536 1.953 -0.417
C2H6 Ethane 3.810 4.226 -0.416
N2 Nitrogen diatomic 1.299 1.710 -0.411
N2 Nitrogen diatomic 1.299 1.710 -0.411
F Fluorine atom 0.152 0.557 -0.405
CH3COCH3 Acetone 5.741 6.096 -0.355
CH4 Methane 2.100 2.448 -0.348
C2H6 Ethane 3.883 4.226 -0.343
CH3NHCH3 Dimethylamine 5.111 5.447 -0.336
HD Deuterium hydride 0.457 0.791 -0.334
H2 Hydrogen diatomic 0.457 0.787 -0.331
D2 Deuterium diatomic 0.457 0.783 -0.326
C6H14 Hexane 11.130 11.447 -0.317
C5H12 Pentane 9.296 9.579 -0.283
CH3CH2CH2CH3 Butane 7.418 7.688 -0.270
CH3CHO Acetaldehyde 4.022 4.278 -0.256
SO2 Sulfur dioxide 2.975 3.219 -0.244
C3H8 Propane 5.686 5.921 -0.235
CH3CH2CH2CH3 Butane 7.484 7.688 -0.204
H2+ Hydrogen cation 0.343 0.469 -0.127
CO Carbon monoxide 1.837 1.953 -0.116
He Helium atom 0.095 0.208 -0.113
N(CH3)3 Trimethylamine 7.031 7.076 -0.045
Be Beryllium atom 6.127 5.600 0.527
Be Beryllium atom 6.127 5.600 0.527