return to home page

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 PBEPBE/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.398 0.319
SO2 Sulfur dioxide rSO 1.432 1.496 0.064
LiH Lithium Hydride rLiH 1.595 1.658 0.063
Cl2 Chlorine diatomic rClCl 1.988 2.051 0.063
C2H2 Acetylene rCC 1.203 1.253 0.050
5 molecules.