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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/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.027 -0.367
NH3NH3 Ammonia Dimer rCC 1.389 1.030 -0.359
H2ONH3 Water Ammonia Dimer rNH 2.983 1.899 -1.084
CaO Calcium monoxide rOCa 1.822 2.043 0.221
HNCS Isothiocyanic acid rCN 1.207 1.585 0.378
HNCS Isothiocyanic acid rCS 1.567 1.220 -0.346
CH3SO2NH2 methanesulfonamide rCN 1.207 1.720 0.513
ClFO3 Perchloryl fluoride rFCl 1.598 1.705 0.107
He2+ helium dimer cation rHeHe 1.081 1.268 0.188
CaBr Calcium monobromide rCaBr 2.594 2.696 0.102
GaP Gallium monophosphide rPGa 2.450 2.231 -0.219
Ne2+ Neon dimer cation rNeNe 1.765 1.878 0.113
ClOOCl Dichlorine dioxide rOCl 1.704 1.947 0.242
ClOOCl Dichlorine dioxide rOO 1.426 1.260 -0.166
Ar2 Argon dimer rArAr 3.758 3.878 0.120
ClNO2 Nitryl chloride rNCl 1.840 1.952 0.112
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 2.134 0.132
CaS Calcium sulfide rSCa 2.318 2.490 0.172
AlP Aluminum monophosphide rAlP 2.220 2.094 -0.126
Mg2 Magnesium diatomic rMgMg 3.891 3.500 -0.390
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.703 0.100
Al2 Aluminum diatomic rAlAl 2.701 2.497 -0.204
CaC Calcium monocarbide rCCa 2.302 2.435 0.134
25 molecules.