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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 PBEPBE/6-31G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.025 -0.369
NH3NH3 Ammonia Dimer rCC 1.389 1.028 -0.361
CaO Calcium monoxide rOCa 1.822 2.042 0.220
HNCS Isothiocyanic acid rCN 1.207 1.585 0.378
HNCS Isothiocyanic acid rCS 1.567 1.219 -0.347
CH3SO2NH2 methanesulfonamide rCN 1.207 1.718 0.511
ClFO3 Perchloryl fluoride rFCl 1.598 1.705 0.107
CaBr Calcium monobromide rCaBr 2.594 2.696 0.102
LiK Lithium Potassium rLiK 3.270 3.389 0.119
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
Ne2 Neon dimer rNeNe 3.100 2.492 -0.608
Ne2+ Neon dimer cation rNeNe 1.765 1.886 0.121
Cu2 Copper dimer rCuCu 2.220 2.009 -0.211
ClOOCl Dichlorine dioxide rOCl 1.704 1.944 0.240
ClOOCl Dichlorine dioxide rOO 1.426 1.261 -0.165
Ar2 Argon dimer rArAr 3.758 3.863 0.105
ClNO2 Nitryl chloride rNCl 1.840 1.954 0.114
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.297 0.257
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.098 -0.142
CaH Calcium monohydride rCaH 2.003 2.132 0.130
CaCl calcium monochloride rClCa 2.437 2.566 0.129
CaS Calcium sulfide rSCa 2.318 2.489 0.171
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
Mg2 Magnesium diatomic rMgMg 3.891 3.499 -0.392
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
CaC Calcium monocarbide rCCa 2.302 2.434 0.133
26 molecules.