return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 CISD/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.008 -0.386
NH3NH3 Ammonia Dimer rCC 1.389 1.009 -0.380
ZnS Zinc sulfide rSZn 2.046 2.164 0.117
HNCS Isothiocyanic acid rCS 1.567 1.193 -0.374
HNCS Isothiocyanic acid rCN 1.207 1.574 0.367
CH3SO2NH2 methanesulfonamide rCN 1.207 1.652 0.445
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
Ne2 Neon dimer rNeNe 3.100 2.837 -0.263
Ar2 Argon dimer rArAr 3.758 4.469 0.711
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.261 0.221
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.070 -0.170
Be2 Beryllium diatomic rBeBe 2.460 4.818 2.358
AlP Aluminum monophosphide rAlP 2.220 2.077 -0.143
Mg2 Magnesium diatomic rMgMg 3.891 4.859 0.969
14 molecules.