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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 QCISD(TQ)/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.299 0.311
SO2 Sulfur dioxide rSO 1.432 1.609 0.177
O2 Oxygen diatomic rOO 1.208 1.333 0.126
F2 Fluorine diatomic rFF 1.412 1.498 0.086
NO Nitric oxide rNO 1.154 1.237 0.083
BF Boron monofluoride rBF 1.267 1.318 0.051
6 molecules.