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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/6-31G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.310 0.280
Be2 Beryllium diatomic rBeBe 2.460 2.711 0.251
Cl2 Chlorine diatomic rClCl 1.988 2.212 0.224
SF5Cl sulfur chloropentafluoride rFS 1.576 1.749 0.173
AlCl Aluminum monochloride rAlCl 2.130 2.292 0.161
P2 Phosphorus diatomic rPP 1.893 2.016 0.123
HOBr Hypobromous acid rBrO 1.834 1.949 0.115
O2+ diatomic oxygen cation rOO 1.116 1.189 0.073
BF Boron monofluoride rBF 1.267 1.329 0.063
B2 Boron diatomic rBB 1.590 1.652 0.062
CF3COOH trifluoroacetic acid rCF 1.325 1.379 0.054
B2 Boron diatomic rBB 1.590 1.536 -0.054
12 molecules.