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III.G.11.

Comparison of polarizabilities for HF/cc-pVDZ

species name calculated experimental difference
NaLi lithium sodium 36.079 39.999 -3.921
CCl4 Carbon tetrachloride 6.989 10.002 -3.014
CFCl3 Trichloromonofluoromethane 5.541 7.931 -2.390
CF2Cl2 difluorodichloromethane 4.128 6.370 -2.243
C6H5F Fluorobenzene 8.161 10.200 -2.039
C5H5N Pyridine 7.538 9.493 -1.955
CF3Cl Methane, chlorotrifluoro- 2.797 4.740 -1.943
CH3SCH3 Dimethyl sulfide 5.661 7.550 -1.889
CH3Br methyl bromide 3.735 5.610 -1.875
C6H14 Hexane 9.883 11.447 -1.564
CH2F2 Methane, difluoro- 1.723 3.200 -1.477
H2S Hydrogen sulfide 2.181 3.631 -1.450
CH3Cl Methyl chloride 3.002 4.416 -1.414
Cl Chlorine atom 0.829 2.180 -1.351
C5H12 Pentane 8.280 9.579 -1.298
CH3OCH3 Dimethyl ether 3.866 5.160 -1.293
HCl Hydrogen chloride 1.260 2.515 -1.255
CH3CH2OH Ethanol 3.873 5.112 -1.239
CF4 Carbon tetrafluoride 1.620 2.824 -1.205
CH3COCH3 Acetone 4.951 6.096 -1.146
HCOOH Formic acid 2.178 3.319 -1.142
C2H2 Acetylene 2.362 3.487 -1.125
C3H6 Cyclopropane 4.526 5.640 -1.114
NO2 Nitrogen dioxide 1.824 2.910 -1.087
Ar Argon atom 0.578 1.664 -1.086
N2O Nitrous oxide 1.937 2.998 -1.061
N(CH3)3 Trimethylamine 6.031 7.076 -1.045
CH3CH2CH2CH3 Butane 6.652 7.688 -1.036
CH3NHCH3 Dimethylamine 4.428 5.447 -1.019
C2H4 Ethylene 3.183 4.188 -1.005
CH3CH2CH2CH3 Butane 6.690 7.688 -0.998
CH3NH2 methyl amine 2.815 3.754 -0.938
H2CO Formaldehyde 1.866 2.770 -0.903
H2CO Formaldehyde 1.866 2.770 -0.903
CH2CCH2 allene 4.814 5.690 -0.876
NH3 Ammonia 1.231 2.103 -0.872
CO2 Carbon dioxide 1.657 2.507 -0.850
CH3CHO Acetaldehyde 3.449 4.278 -0.829
C3H8 Propane 5.111 5.921 -0.811
CH3OH Methyl alcohol 2.272 3.081 -0.809
CH3OH Methyl alcohol 2.272 3.081 -0.809
H2O Water 0.727 1.501 -0.774
C2H6 Ethane 3.477 4.226 -0.749
CH3F Methyl fluoride 1.817 2.540 -0.723
O2 Oxygen diatomic 0.864 1.562 -0.698
C2H6 Ethane 3.531 4.226 -0.696
SO2 Sulfur dioxide 2.542 3.219 -0.677
NO Nitric oxide 1.040 1.698 -0.658
N Nitrogen atom 0.476 1.100 -0.624
CO Carbon monoxide 1.348 1.953 -0.605
C Carbon atom 1.172 1.760 -0.588
CO Carbon monoxide 1.375 1.953 -0.578
H Hydrogen atom 0.093 0.667 -0.574
O2 Oxygen diatomic 0.998 1.562 -0.563
B Boron atom 2.498 3.030 -0.532
O Oxygen atom 0.276 0.802 -0.526
CH4 Methane 1.928 2.448 -0.520
N2 Nitrogen diatomic 1.197 1.710 -0.513
N2 Nitrogen diatomic 1.197 1.710 -0.513
N Nitrogen atom 0.631 1.100 -0.469
F Fluorine atom 0.136 0.557 -0.421
HD Deuterium hydride 0.438 0.791 -0.353
H2 Hydrogen diatomic 0.438 0.787 -0.350
D2 Deuterium diatomic 0.438 0.783 -0.346
Ne Neon atom 0.072 0.381 -0.309
He Helium atom 0.046 0.208 -0.163
H2+ Hydrogen cation 0.327 0.469 -0.143
Li Lithium atom 24.891 24.330 0.561
Be Beryllium atom 6.531 5.600 0.931
Be Beryllium atom 6.531 5.600 0.931
Mg Magnesium atom 11.857 10.600 1.257
Na Sodium atom 27.750 24.110 3.640