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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 CCD/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.013 -0.381
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
CaO Calcium monoxide rOCa 1.822 2.179 0.357
HNCS Isothiocyanic acid rCN 1.207 1.573 0.366
HNCS Isothiocyanic acid rCS 1.567 1.208 -0.359
CH3SO2NH2 methanesulfonamide rCN 1.207 1.676 0.469
CaBr Calcium monobromide rCaBr 2.594 2.731 0.137
N2O3 Dinitrogen trioxide rNN 1.864 1.747 -0.117
FO Oxygen monofluoride rFO 1.354 1.526 0.172
GaP Gallium monophosphide rPGa 2.450 2.234 -0.216
CaOH Calcium monohydroxide rOCa 1.976 2.111 0.135
Ar2 Argon dimer rArAr 3.758 4.085 0.327
CaF Calcium monofluoride rFCa 1.967 2.092 0.125
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
Be2 Beryllium diatomic rBeBe 2.460 5.070 2.610
CaH Calcium monohydride rCaH 2.003 2.117 0.115
CaCl calcium monochloride rClCa 2.437 2.572 0.135
CaS Calcium sulfide rSCa 2.318 2.521 0.203
AlP Aluminum monophosphide rAlP 2.220 2.075 -0.145
K2 Potassium dimer rKK 3.905 4.066 0.161
Mg2 Magnesium diatomic rMgMg 3.891 5.184 1.293
CaC Calcium monocarbide rCCa 2.302 2.430 0.128
23 molecules.