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 PBEPBE/3-21G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.032 -0.362
NH3NH3 Ammonia Dimer rCC 1.389 1.039 -0.350
CH3OCl methyl hypochlorite rOCl 1.674 1.788 0.114
C2H5NO3 Nitric acid, ethyl ester rNO 1.407 1.533 0.126
CaO Calcium monoxide rOCa 1.822 2.057 0.235
ZnS Zinc sulfide rSZn 2.046 1.911 -0.135
CFCl chlorofluoromethylene rCCl 1.714 1.851 0.137
HNCS Isothiocyanic acid rCN 1.207 1.588 0.381
HNCS Isothiocyanic acid rCS 1.567 1.206 -0.361
CH3SO2NH2 methanesulfonamide rCN 1.207 1.664 0.458
HO2 Hydroperoxy radical rOO 1.331 1.433 0.102
OH- hydroxide anion rOH 0.964 1.071 0.107
CuCl Copper monochloride rCuCl 2.051 2.314 0.263
O2 Oxygen diatomic rOO 1.208 1.321 0.113
O2+ diatomic oxygen cation rOO 1.116 1.225 0.109
ClF3 Chlorine trifluoride rFCl 1.597 1.717 0.120
He2+ helium dimer cation rHeHe 1.081 1.276 0.195
CaBr Calcium monobromide rCaBr 2.594 2.696 0.102
O3 Ozone rOO 1.278 1.390 0.112
NO- nitric oxide anion rNO 1.258 1.362 0.104
LiK Lithium Potassium rLiK 3.270 3.399 0.129
GaP Gallium monophosphide rPGa 2.450 2.264 -0.186
Ne2 Neon dimer rNeNe 3.100 3.252 0.152
ClOOCl Dichlorine dioxide rOCl 1.704 1.867 0.163
Ar2 Argon dimer rArAr 3.758 3.637 -0.121
CuF Copper monofluoride rCuF 1.745 1.596 -0.149
CuH Copper monohydride rCuH 1.463 1.798 0.335
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.284 0.244
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.092 -0.148
CaH Calcium monohydride rCaH 2.003 2.185 0.183
CaCl calcium monochloride rClCa 2.437 2.619 0.182
CaS Calcium sulfide rSCa 2.318 2.546 0.228
AlP Aluminum monophosphide rAlP 2.220 2.085 -0.135
K2 Potassium dimer rKK 3.905 4.022 0.117
Mg2 Magnesium diatomic rMgMg 3.891 3.284 -0.607
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.716 0.113
CaC Calcium monocarbide rCCa 2.302 2.466 0.164
ZnCN Zinc monocyanide rCZn 1.950 1.803 -0.146
38 molecules.