return to home page

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 ROMP2/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.034 -0.426
CaCl calcium monochloride rClCa 2.437 2.572 0.135
CH3CH2O Ethoxy radical rCC 1.521 1.394 -0.127
CaH Calcium monohydride rHCa 2.003 2.109 0.106
CO Carbon monoxide rCO 1.128 1.223 0.095
O2+ diatomic oxygen cation rOO 1.116 1.202 0.086
C2 Carbon diatomic rCC 1.243 1.328 0.086
O2 Oxygen diatomic rOO 1.208 1.276 0.069
B2 Boron diatomic rBB 1.590 1.526 -0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
SO Sulfur monoxide rSO 1.481 1.545 0.064
GeF Germanium monofluoride rFGe 1.745 1.807 0.061
GaO Gallium monoxide rOGa 1.743 1.801 0.058
13 molecules.