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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 B3LYP/CEP-121G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.021 -0.373
NH3NH3 Ammonia Dimer rCC 1.389 1.022 -0.367
HNCS Isothiocyanic acid rCN 1.207 1.593 0.387
HNCS Isothiocyanic acid rCS 1.567 1.218 -0.349
CH3SO2NH2 methanesulfonamide rCN 1.207 1.719 0.513
ClFO3 Perchloryl fluoride rFCl 1.598 1.719 0.121
He2+ helium dimer cation rHeHe 1.081 1.196 0.115
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.310 0.270
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
Be2 Beryllium diatomic rBeBe 2.460 2.561 0.101
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
11 molecules.