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 B3LYPultrafine/aug-cc-pVDZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.018 -0.376
NH3NH3 Ammonia Dimer rCC 1.389 1.020 -0.369
HNCS Isothiocyanic acid rCN 1.207 1.585 0.378
HNCS Isothiocyanic acid rCS 1.567 1.211 -0.356
CH3SO2NH2 methanesulfonamide rCN 1.207 1.717 0.511
GaP Gallium monophosphide rPGa 2.450 2.278 -0.172
ClOOCl Dichlorine dioxide rOCl 1.704 1.811 0.107
ClOOCl Dichlorine dioxide rOO 1.426 1.324 -0.102
Ar2 Argon dimer rArAr 3.758 4.815 1.057
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.318 0.278
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.114 -0.126
AlP Aluminum monophosphide rAlP 2.220 2.110 -0.110
12 molecules.