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 ROMP2/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HO2 Hydroperoxy radical rOO 1.331 1.436 0.106
KH Potassium hydride rKH 2.243 2.367 0.124
O2 Oxygen diatomic rOO 1.208 1.421 0.214
O2- oxygen diatomic anion rOO 1.350 1.476 0.126
HeH+ Helium hydride cation rHHe 0.790 0.904 0.114
GaP Gallium monophosphide rPGa 2.450 2.200 -0.250
Ar2+ Argon diatomic cation rArAr 2.320 2.523 0.203
NBr nitrogen monobromide rNBr 1.765 1.874 0.109
HNO Nitrosyl hydride rNO 1.209 1.329 0.120
CaH Calcium monohydride rCaH 2.003 2.186 0.183
CaCl calcium monochloride rClCa 2.437 2.632 0.195
BrO Bromine monoxide rOBr 1.718 1.824 0.106
AlP Aluminum monophosphide rAlP 2.400 2.174 -0.226
13 molecules.