return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) 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 PBEPBE/cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.288 0.248
ClF3 Chlorine trifluoride rFCl 1.597 1.759 0.163
ClF3 Chlorine trifluoride rFCl 1.597 1.759 0.163
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.091 -0.149
SiC silicon monocarbide rCSi 1.722 1.650 -0.072
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.093 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
ClF3 Chlorine trifluoride rFCl 1.697 1.759 0.063
8 molecules.