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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 ROHF/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.045 -0.415
CaCl calcium monochloride rClCa 2.437 2.630 0.193
CaH Calcium monohydride rHCa 2.003 2.176 0.174
BrO Bromine monoxide rOBr 1.718 1.857 0.140
CO Carbon monoxide rCO 1.128 1.248 0.120
NCl nitrogen monochloride rNCl 1.611 1.726 0.116
Ne2+ Neon dimer cation rNeNe 1.765 1.656 -0.109
CuH Copper monohydride rHCu 1.463 1.355 -0.108
CuH Copper monohydride rHCu 1.463 1.355 -0.108
HO2 Hydroperoxy radical rOO 1.331 1.420 0.089
ClO Monochlorine monoxide rClO 1.596 1.673 0.077
ClO Monochlorine monoxide rClO 1.596 1.673 0.077
N2O Nitrous oxide rNO 1.184 1.260 0.076
B2 Boron diatomic rBB 1.590 1.515 -0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
AlO Aluminum monoxide rAlO 1.618 1.692 0.074
CH3CH2O Ethoxy radical rCC 1.521 1.448 -0.073
CH3OCl methyl hypochlorite rCO 1.389 1.460 0.071
CCl carbon monochloride rCCl 1.649 1.717 0.067
CuO Copper Monoxide rCuO 1.724 1.661 -0.064
C2 Carbon diatomic rCC 1.243 1.304 0.062
He2+ helium dimer cation rHeHe 1.081 1.141 0.061
FO Oxygen monofluoride rFO 1.354 1.413 0.059
PO Phosphorus monoxide rPO 1.476 1.532 0.056
24 molecules.