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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 B3PW91/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.017 -0.372
CaO Calcium monoxide rOCa 1.822 2.040 0.218
HNCS Isothiocyanic acid rCN 1.207 1.574 0.367
HNCS Isothiocyanic acid rCS 1.567 1.207 -0.359
CH3SO2NH2 methanesulfonamide rCN 1.207 1.686 0.479
CaBr Calcium monobromide rCaBr 2.594 2.707 0.114
LiK Lithium Potassium rLiK 3.270 3.406 0.136
GaP Gallium monophosphide rPGa 2.450 2.206 -0.244
CaOH Calcium monohydroxide rOCa 1.976 2.099 0.123
Ne2 Neon dimer rNeNe 3.100 4.030 0.930
Ar2 Argon dimer rArAr 3.758 5.923 2.165
CaF Calcium monofluoride rFCa 1.967 2.080 0.113
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.282 0.242
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
CaH Calcium monohydride rCaH 2.003 2.116 0.113
CaCl calcium monochloride rClCa 2.437 2.567 0.130
CaS Calcium sulfide rSCa 2.318 2.477 0.159
AlP Aluminum monophosphide rAlP 2.220 2.082 -0.138
K2 Potassium dimer rKK 3.905 4.023 0.118
Mg2 Magnesium diatomic rMgMg 3.891 3.605 -0.285
Al2 Aluminum diatomic rAlAl 2.701 2.489 -0.213
CaC Calcium monocarbide rCCa 2.302 2.431 0.130
23 molecules.