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 QCISD(T)=FULL/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.580 0.373
HNCS Isothiocyanic acid rCS 1.567 1.220 -0.347
CH3SO2NH2 methanesulfonamide rCN 1.207 1.688 0.481
GaP Gallium monophosphide rPGa 2.450 2.230 -0.220
Ar2 Argon dimer rArAr 3.758 4.059 0.301
CaS Calcium sulfide rSCa 2.318 2.535 0.217
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
7 molecules.