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 CCSD=FULL/TZVP

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.012 -0.382
NH3NH3 Ammonia Dimer rCC 1.389 1.014 -0.375
KOH Potassium hydroxide rOK 2.212 2.319 0.107
HNCS Isothiocyanic acid rCN 1.207 1.580 0.373
HNCS Isothiocyanic acid rCS 1.567 1.197 -0.369
CH3SO2NH2 methanesulfonamide rCN 1.207 1.687 0.480
KH Potassium hydride rKH 2.243 2.374 0.132
CaBr Calcium monobromide rCaBr 2.594 2.799 0.206
GaP Gallium monophosphide rPGa 2.450 2.263 -0.187
Ar2 Argon dimer rArAr 3.758 4.258 0.500
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.273 0.233
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.086 -0.154
Be2 Beryllium diatomic rBeBe 2.460 4.847 2.387
CaH Calcium monohydride rCaH 2.003 2.168 0.166
CaS Calcium sulfide rSCa 2.318 2.627 0.309
AlP Aluminum monophosphide rAlP 2.220 2.104 -0.116
Na2 Sodium diatomic rNaNa 3.079 3.229 0.150
K2 Potassium dimer rKK 3.905 4.166 0.261
Mg2 Magnesium diatomic rMgMg 3.891 5.794 1.903
CaC Calcium monocarbide rCCa 2.302 2.494 0.193
20 molecules.