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/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.009 -0.385
NH3NH3 Ammonia Dimer rCC 1.389 1.010 -0.379
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
HNCS Isothiocyanic acid rCS 1.567 1.194 -0.372
HNCS Isothiocyanic acid rCN 1.207 1.573 0.366
CH3SO2NH2 methanesulfonamide rCN 1.207 1.658 0.451
PF3 Phosphorus trifluoride rFP 1.561 1.670 0.109
GaP Gallium monophosphide rPGa 2.450 2.222 -0.228
Ar2 Argon dimer rArAr 3.758 4.051 0.293
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.268 0.228
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.081 -0.159
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
Mg2 Magnesium diatomic rMgMg 3.891 4.011 0.120
13 molecules.