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 CID/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
N2O3 Dinitrogen trioxide rNN 1.864 1.632 -0.232
CaCl calcium monochloride rClCa 2.437 2.527 0.090
Na2 Sodium diatomic rNaNa 3.079 3.167 0.088
CaH Calcium monohydride rHCa 2.003 2.089 0.086
CaH Calcium monohydride rHCa 2.003 2.089 0.086
C3H5 Allyl radical rCC 1.428 1.377 -0.051
6 molecules.