return to home page Computational Chemistry Comparison and Benchmark DataBase Release 17b (September 2015) 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 BLYP/cc-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HClO4 perchloric acid rOCl 1.641 1.797 0.156
HClO4 perchloric acid rOCl 1.404 1.505 0.101
HClO4 perchloric acid rOCl 1.414 1.494 0.080
HOCl hypochlorous acid rClO 1.691 1.771 0.080
NCl nitrogen monochloride rNCl 1.611 1.681 0.071
AlF3 Aluminum trifluoride rAlF 1.630 1.686 0.056
6 molecules.