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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 B97D3/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.319 -107.181
OH- hydroxide anion rOH 0.964 1.065 0.101
O2- oxygen diatomic anion rOO 1.350 1.445 0.095
CHFClBr fluorochlorobromomethane rCCl 1.745 1.818 0.073
FNO2 Nitryl fluoride rNF 1.467 1.539 0.072
CH2BrF Methane, bromofluoro- rCBr 1.915 1.982 0.067
FNO2 Nitryl fluoride rNO 1.180 1.240 0.060
C2H4O4 Formic acid dimer rCO 1.217 1.270 0.053
ClCOClCO Oxalyl chloride rCCl 1.744 1.797 0.053
9 molecules.