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 CCSD/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HO2 Hydroperoxy radical rOO 1.331 1.458 0.127
Na2 Sodium diatomic rNaNa 3.079 3.190 0.111
O2 Oxygen diatomic rOO 1.208 1.317 0.109
CaOH Calcium monohydroxide rOCa 1.976 2.075 0.099
LiH Lithium Hydride rLiH 1.595 1.673 0.079
F2 Fluorine diatomic rFF 1.412 1.483 0.071
NO Nitric oxide rNO 1.154 1.217 0.063
CaOH Calcium monohydroxide rHO 0.930 0.984 0.054
BF Boron monofluoride rBF 1.267 1.317 0.050
9 molecules.