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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 MP4/6-311G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CaO Calcium monoxide rOCa 1.822 2.118 0.296
ZnS Zinc sulfide rSZn 2.046 2.161 0.114
HNCS Isothiocyanic acid rCN 1.207 1.583 0.376
HNCS Isothiocyanic acid rCS 1.567 1.224 -0.342
N2O3 Dinitrogen trioxide rNN 1.864 2.057 0.193
GaP Gallium monophosphide rPGa 2.450 2.251 -0.199
Ne2 Neon dimer rNeNe 3.100 2.820 -0.280
ClOOCl Dichlorine dioxide rOCl 1.704 1.818 0.114
Ar2 Argon dimer rArAr 3.758 4.391 0.633
BrNO Nitrosyl bromide rNBr 2.140 2.257 0.117
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.261 0.221
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.075 -0.165
Be2 Beryllium diatomic rBeBe 2.460 2.623 0.163
FSN Thiazyl fluoride rFS 1.643 1.745 0.102
AlP Aluminum monophosphide rAlP 2.220 2.073 -0.147
Mg2 Magnesium diatomic rMgMg 3.891 4.229 0.339
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.752 0.149
17 molecules.