return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) 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)/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HClO4 perchloric acid rOH 0.980 3.263 2.283
HClO4 perchloric acid rOCl 1.414 1.713 0.299
HClO4 perchloric acid rOCl 1.641 1.460 -0.181
CaOH Calcium monohydroxide rOCa 1.976 2.116 0.140
CuF Copper monofluoride rCuF 1.745 1.525 -0.220
CaF Calcium monofluoride rFCa 1.967 2.098 0.131
CaH Calcium monohydride rCaH 2.003 2.125 0.122
CaCl calcium monochloride rClCa 2.437 2.574 0.138
8 molecules.