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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 B2PLYP=FULL/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 3.171 0.711
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.362 0.332
Cl2 Chlorine diatomic rClCl 1.988 2.240 0.252
O2+ diatomic oxygen cation rOO 1.116 1.286 0.170
AlCl Aluminum monochloride rAlCl 2.130 2.276 0.146
P2 Phosphorus diatomic rPP 1.893 2.010 0.116
SF5Cl sulfur chloropentafluoride rFS 1.576 1.678 0.102
HOBr Hypobromous acid rBrO 1.834 1.913 0.079
B2 Boron diatomic rBB 1.590 1.649 0.059
B2 Boron diatomic rBB 1.590 1.534 -0.056
10 molecules.