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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-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.026 -0.368
NH3NH3 Ammonia Dimer rCC 1.389 1.027 -0.362
HNCS Isothiocyanic acid rCN 1.207 1.598 0.391
HNCS Isothiocyanic acid rCS 1.567 1.231 -0.335
CH3SO2NH2 methanesulfonamide rCN 1.207 1.721 0.515
ClFO3 Perchloryl fluoride rFCl 1.598 1.719 0.121
LiF lithium fluoride rLiF 1.564 1.676 0.112
LiO lithium oxide rLiO 1.688 1.796 0.108
NaLi lithium sodium rLiNa 2.889 3.028 0.139
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.311 0.271
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
Li2 Lithium diatomic rLiLi 2.673 2.947 0.274
Be2 Beryllium diatomic rBeBe 2.460 2.591 0.131
AlP Aluminum monophosphide rAlP 2.220 2.115 -0.105
Na2 Sodium diatomic rNaNa 3.079 3.380 0.301
15 molecules.