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IV.D.7. (XVIII.A.2.)

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 B2PLYP=FULL/STO-3G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.294 0.264
O2+ diatomic oxygen cation rOO 1.116 1.292 0.175
Ne2+ Neon dimer cation rNeNe 1.765 1.600 -0.165
SF5Cl sulfur chloropentafluoride rFS 1.576 1.722 0.146
Cl2 Chlorine diatomic rClCl 1.988 2.107 0.119
B2 Boron diatomic rBB 1.590 1.481 -0.109
CF3COOH trifluoroacetic acid rCC 1.546 1.631 0.085
HOBr Hypobromous acid rOH 0.961 1.032 0.071
CF3COOH trifluoroacetic acid rCF 1.325 1.394 0.069
CH3OH Methyl alcohol rOH 0.956 1.021 0.065
CF3COOH trifluoroacetic acid rHO 0.960 1.024 0.064
CF3COOH trifluoroacetic acid rCO 1.353 1.414 0.061
CF3COOH trifluoroacetic acid rCO 1.192 1.252 0.060
HOBr Hypobromous acid rBrO 1.834 1.889 0.055
14 molecules.