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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 ROMP2/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.040 -0.420
CH3CH2O Ethoxy radical rCC 1.521 1.381 -0.140
C2 Carbon diatomic rCC 1.243 1.329 0.086
CO Carbon monoxide rCO 1.128 1.213 0.084
B2 Boron diatomic rBB 1.590 1.528 -0.062
GaO Gallium monoxide rOGa 1.743 1.800 0.057
SO Sulfur monoxide rSO 1.481 1.537 0.056
SO Sulfur monoxide rSO 1.481 1.537 0.056
CuH Copper monohydride rHCu 1.463 1.408 -0.055
CuH Copper monohydride rHCu 1.463 1.408 -0.055
Se2 Selenium diatomic rSeSe 2.166 2.219 0.053
GeF Germanium monofluoride rFGe 1.745 1.797 0.052
O2+ diatomic oxygen cation rOO 1.116 1.167 0.051
13 molecules.