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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 B3LYP/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HClO4 perchloric acid rOCl 1.641 1.721 0.080
C2 Carbon diatomic rCC 1.243 1.315 0.073
C2 Carbon diatomic rCC 1.243 1.315 0.073
Al2 Aluminum diatomic rAlAl 2.701 2.769 0.068
HClO4 perchloric acid rOCl 1.404 1.472 0.068
HN3 hydrogen azide rNH 0.975 1.028 0.053
AlF Aluminum monofluoride rAlF 1.654 1.706 0.052
7 molecules.