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 ROHF/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
KH Potassium hydride rKH 2.243 2.353 0.110
CaBr Calcium monobromide rCaBr 2.594 2.712 0.119
GaP Gallium monophosphide rPGa 2.450 2.313 -0.137
Ne2+ Neon dimer cation rNeNe 1.765 1.656 -0.109
NCl nitrogen monochloride rNCl 1.611 1.726 0.116
BrNO Nitrosyl bromide rNBr 2.140 2.013 -0.127
CuH Copper monohydride rCuH 1.463 1.355 -0.108
NBr nitrogen monobromide rNBr 1.765 2.616 0.851
CaH Calcium monohydride rCaH 2.003 2.176 0.174
CaCl calcium monochloride rClCa 2.437 2.630 0.193
BrO Bromine monoxide rOBr 1.718 1.857 0.140
CaC Calcium monocarbide rCCa 2.302 3.232 0.931
12 molecules.