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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 PBEPBEultrafine/TZVP

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 1.025 -0.364
KOH Potassium hydroxide rOK 2.212 2.313 0.102
HNCS Isothiocyanic acid rCN 1.207 1.583 0.376
HNCS Isothiocyanic acid rCS 1.567 1.211 -0.356
CH3SO2NH2 methanesulfonamide rCN 1.207 1.724 0.517
KH Potassium hydride rKH 2.243 2.344 0.101
CaBr Calcium monobromide rCaBr 2.594 2.801 0.207
GaP Gallium monophosphide rPGa 2.450 2.255 -0.195
Ne2+ Neon dimer cation rNeNe 1.765 1.972 0.207
ClOOCl Dichlorine dioxide rOCl 1.704 1.956 0.252
ClOOCl Dichlorine dioxide rOO 1.426 1.252 -0.174
Ar2 Argon dimer rArAr 3.758 3.965 0.207
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.299 0.259
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.101 -0.139
Be2 Beryllium diatomic rBeBe 2.460 2.338 -0.122
FSN Thiazyl fluoride rFS 1.643 1.751 0.108
CaS Calcium sulfide rSCa 2.318 2.575 0.257
AlP Aluminum monophosphide rAlP 2.220 2.095 -0.125
Mg2 Magnesium diatomic rMgMg 3.891 3.591 -0.299
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.737 0.134
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.817 0.104
CaC Calcium monocarbide rCCa 2.302 2.525 0.223
23 molecules.