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 MP2/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
Si2 Silicon diatomic rSiSi 2.246 2.163 -0.083
LiO lithium oxide rLiO 1.688 1.613 -0.075
C3H5 Allyl radical rCC 1.428 1.372 -0.056
4 molecules.