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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=FULL/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
O2 Oxygen diatomic rOO 1.208 1.317 0.109
Na2 Sodium diatomic rNaNa 3.079 3.181 0.102
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
BF Boron monofluoride rBF 1.267 1.317 0.050
6 molecules.