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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 MP4=FULL/CEP-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Na2 Sodium diatomic rNaNa 3.079 3.398 0.320
SO2 Sulfur dioxide rSO 1.432 1.507 0.075
LiH Lithium Hydride rLiH 1.595 1.668 0.073
N2 Nitrogen diatomic rNN 1.098 1.155 0.057
Cl2 Chlorine diatomic rClCl 1.988 2.043 0.055
C2H2 Acetylene rCC 1.203 1.257 0.055
6 molecules.