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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 HF/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Li2 Lithium diatomic rLiLi 2.673 2.792 0.119
FNO Nitrosyl fluoride rNF 1.512 1.395 -0.117
Na2 Sodium diatomic rNaNa 3.079 3.195 0.116
AlN Aluminum nitride rNAl 1.786 1.857 0.071
NCl nitrogen monochloride rNCl 1.611 1.671 0.060
B2 Boron diatomic rBB 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.649 0.059
C2 Carbon diatomic rCC 1.243 1.298 0.056
HNO Nitrosyl hydride rNH 1.090 1.039 -0.051
9 molecules.