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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 B97D3/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.315 -107.185
H2S2 Disulfane rSS 2.056 2.277 0.220
CHFClBr fluorochlorobromomethane rCCl 1.745 1.864 0.119
CH2BrF Methane, bromofluoro- rCBr 1.915 2.033 0.118
ClCOClCO Oxalyl chloride rCCl 1.744 1.862 0.118
FNO2 Nitryl fluoride rNF 1.467 1.570 0.103
CH3SH Methanethiol rCS 1.818 1.907 0.089
GeF+ Germanium monofluoride cation rFGe 1.665 1.750 0.084
O2- oxygen diatomic anion rOO 1.350 1.432 0.082
CHFClBr fluorochlorobromomethane rCBr 1.928 2.004 0.076
CH3SeCH3 dimethylselenide rCSe 1.943 2.011 0.068
CH3F Methyl fluoride rCF 1.383 1.441 0.058
C2H4O4 Formic acid dimer rCO 1.217 1.274 0.057
CH3SH Methanethiol rSH 1.329 1.384 0.055
OH- hydroxide anion rOH 0.964 1.015 0.051
15 molecules.