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 MP4/STO-3G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CO2 Carbon dioxide rCO 1.162 1.266 0.104
CO Carbon monoxide rCO 1.128 1.234 0.105
CaO Calcium monoxide rOCa 1.822 2.159 0.337
SO2 Sulfur dioxide rSO 1.432 1.629 0.197
LiBr Lithium Bromide rLiBr 2.170 2.053 -0.117
NaBr Sodium Bromide rNaBr 2.502 2.318 -0.184
Cl2 Chlorine diatomic rClCl 1.988 2.123 0.135
SF4 Sulfur tetrafluoride rSF 1.545 1.764 0.219
SF4 Sulfur tetrafluoride rSF 1.646 1.764 0.118
CaOH Calcium monohydroxide rOCa 1.976 2.086 0.110
CaF Calcium monofluoride rFCa 1.967 4.115 2.148
CaCl calcium monochloride rClCa 2.437 2.590 0.154
CSe Carbon monoselenide rCSe 1.676 1.835 0.159
13 molecules.