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 B3LYP/6-31G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.019 -0.375
NH3NH3 Ammonia Dimer rCC 1.389 1.021 -0.368
CaO Calcium monoxide rOCa 1.822 2.032 0.210
HNCS Isothiocyanic acid rCN 1.207 1.581 0.374
HNCS Isothiocyanic acid rCS 1.567 1.208 -0.358
CH3SO2NH2 methanesulfonamide rCN 1.207 1.701 0.494
He2+ helium dimer cation rHeHe 1.081 1.220 0.140
CaBr Calcium monobromide rCaBr 2.594 2.699 0.106
GaP Gallium monophosphide rPGa 2.450 2.243 -0.207
Ne2 Neon dimer rNeNe 3.100 2.478 -0.622
Cu2 Copper dimer rCuCu 2.220 2.023 -0.196
ClOOCl Dichlorine dioxide rOCl 1.704 1.809 0.105
Ar2 Argon dimer rArAr 3.758 4.214 0.456
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.295 0.255
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.093 -0.147
CaH Calcium monohydride rCaH 2.003 2.123 0.121
CaCl calcium monochloride rClCa 2.437 2.568 0.131
CaS Calcium sulfide rSCa 2.318 2.489 0.171
AlP Aluminum monophosphide rAlP 2.220 2.093 -0.127
Al2 Aluminum diatomic rAlAl 2.701 2.514 -0.187
ONNO NO dimer rNN 2.236 1.981 -0.255
CaC Calcium monocarbide rCCa 2.302 2.429 0.127
22 molecules.