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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/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C2H4O4 Formic acid dimer rCOO 108.500 1.329 -107.171
CHFClBr fluorochlorobromomethane rCCl 1.745 1.925 0.180
OH- hydroxide anion rOH 0.964 1.127 0.163
ClCOClCO Oxalyl chloride rCCl 1.744 1.885 0.141
FNO2 Nitryl fluoride rNO 1.180 1.310 0.130
C2H4O4 Formic acid dimer rCO 1.217 1.329 0.112
N2 Nitrogen diatomic rNN 1.098 1.194 0.096
CH2BrF Methane, bromofluoro- rCBr 1.915 1.997 0.082
CO Carbon monoxide rCO 1.128 1.202 0.074
GeF+ Germanium monofluoride cation rFGe 1.665 1.596 -0.070
ClCOClCO Oxalyl chloride rCC 1.534 1.602 0.068
H2S2 Disulfane rSS 2.056 2.122 0.065
ClCOClCO Oxalyl chloride rCO 1.182 1.242 0.060
H3O+ hydronium cation rHO 0.976 1.032 0.056
14 molecules.