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 HF/aug-cc-pV(T+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.281 0.241
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.080 -0.160
SiC silicon monocarbide rCSi 1.722 1.623 -0.099
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
SO Sulfur monoxide rOS 1.500 1.443 -0.057
ClF3 Chlorine trifluoride rFCl 1.597 1.543 -0.054
ClF3 Chlorine trifluoride rFCl 1.597 1.543 -0.054
9 molecules.