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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 MP2/cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.023 -0.371
NH3NH3 Ammonia Dimer rCC 1.389 1.025 -0.364
HNCS Isothiocyanic acid rCN 1.207 1.585 0.379
HNCS Isothiocyanic acid rCS 1.567 1.224 -0.342
CH3SO2NH2 methanesulfonamide rCN 1.207 1.705 0.498
ClFO3 Perchloryl fluoride rFCl 1.598 1.722 0.124
PCl5 Phosphorus pentachloride rPCl 2.020 2.152 0.132
FO Oxygen monofluoride rFO 1.354 1.501 0.147
GaP Gallium monophosphide rPGa 2.450 2.241 -0.209
Ne2 Neon dimer rNeNe 3.100 2.741 -0.359
NaLi lithium sodium rLiNa 2.889 2.996 0.107
Ar2 Argon dimer rArAr 3.758 4.114 0.356
ClNO2 Nitryl chloride rNCl 1.840 1.975 0.135
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.307 0.267
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.104 -0.136
Li2 Lithium diatomic rLiLi 2.673 2.787 0.114
Be2 Beryllium diatomic rBeBe 2.460 4.239 1.779
FO2 Dioxygen monofluoride rFO 1.649 1.378 -0.271
FSN Thiazyl fluoride rFS 1.643 1.747 0.104
AlP Aluminum monophosphide rAlP 2.220 2.075 -0.145
Na2 Sodium diatomic rNaNa 3.079 3.205 0.126
Mg2 Magnesium diatomic rMgMg 3.891 4.634 0.743
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.714 0.111
Al2 Aluminum diatomic rAlAl 2.701 2.503 -0.198
24 molecules.