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IV.D.7. (XVIII.A.2.)

Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at CCSD(T)=FULL/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.269 0.281
SO2 Sulfur dioxide rSO 1.432 1.655 0.223
F2 Fluorine diatomic rFF 1.412 1.547 0.135
Na2 Sodium diatomic rNaNa 3.079 3.188 0.109
BF Boron monofluoride rBF 1.267 1.346 0.080
LiH Lithium Hydride rLiH 1.595 1.672 0.077
O2 Oxygen diatomic rOO 1.208 1.283 0.076
NaH sodium hydride rNaH 1.887 1.956 0.070
AlF3 Aluminum trifluoride rAlF 1.630 1.688 0.058
BF3 Borane, trifluoro- rBF 1.307 1.364 0.057
HCl Hydrogen chloride rHCl 1.275 1.326 0.052
11 molecules.