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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.056 -0.404
CH3CH2O Ethoxy radical rCC 1.521 1.393 -0.128
C2 Carbon diatomic rCC 1.243 1.341 0.098
CO Carbon monoxide rCO 1.128 1.223 0.094
SO Sulfur monoxide rSO 1.481 1.560 0.079
SO Sulfur monoxide rSO 1.481 1.560 0.079
PO Phosphorus monoxide rPO 1.476 1.540 0.064
O2+ diatomic oxygen cation rOO 1.116 1.180 0.064
SO Sulfur monoxide rOS 1.500 1.560 0.060
SO Sulfur monoxide rOS 1.500 1.560 0.060
O2 Oxygen diatomic rOO 1.208 1.264 0.056
11 molecules.