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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 mPW1PW91/6-31+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 1.015 -0.374
CaO Calcium monoxide rOCa 1.822 2.036 0.214
HNCS Isothiocyanic acid rCN 1.207 1.572 0.365
HNCS Isothiocyanic acid rCS 1.567 1.204 -0.363
CH3SO2NH2 methanesulfonamide rCN 1.207 1.678 0.471
CaBr Calcium monobromide rCaBr 2.594 2.703 0.110
LiK Lithium Potassium rLiK 3.270 3.405 0.135
GaP Gallium monophosphide rPGa 2.450 2.201 -0.249
CaOH Calcium monohydroxide rOCa 1.976 2.095 0.119
Ne2 Neon dimer rNeNe 3.100 3.225 0.125
Ar2 Argon dimer rArAr 3.758 4.435 0.677
CaF Calcium monofluoride rFCa 1.967 2.076 0.109
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.276 0.236
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.082 -0.158
CaH Calcium monohydride rCaH 2.003 2.112 0.110
CaCl calcium monochloride rClCa 2.437 2.563 0.126
CaS Calcium sulfide rSCa 2.318 2.472 0.154
AlP Aluminum monophosphide rAlP 2.220 2.079 -0.141
K2 Potassium dimer rKK 3.905 4.026 0.121
Mg2 Magnesium diatomic rMgMg 3.891 3.592 -0.299
Al2 Aluminum diatomic rAlAl 2.701 2.483 -0.218
CaC Calcium monocarbide rCCa 2.302 2.426 0.124
23 molecules.