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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 QCISD(T)/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.296 0.308
CaCl calcium monochloride rClCa 2.437 2.704 0.267
IBr Iodine monobromide rBrI 2.469 2.726 0.257
CaF Calcium monofluoride rFCa 1.967 2.222 0.255
ICl Iodine monochloride rClI 2.321 2.572 0.252
CaH Calcium monohydride rHCa 2.003 2.221 0.219
CaH Calcium monohydride rHCa 2.003 2.221 0.219
SO2 Sulfur dioxide rSO 1.432 1.629 0.196
Na2 Sodium diatomic rNaNa 3.079 3.239 0.160
HO2 Hydroperoxy radical rOO 1.331 1.476 0.146
HO2 Hydroperoxy radical rOO 1.331 1.476 0.145
O2 Oxygen diatomic rOO 1.208 1.333 0.126
CaOH Calcium monohydroxide rOCa 1.976 2.095 0.119
IF Iodine monofluoride rFI 1.910 2.004 0.094
CH3I methyl iodide rCI 2.136 2.222 0.086
CS carbon monosulfide rCS 1.535 1.621 0.086
F2 Fluorine diatomic rFF 1.412 1.497 0.085
NaBr Sodium Bromide rNaBr 2.502 2.585 0.083
LiH Lithium Hydride rLiH 1.595 1.674 0.079
LiBr Lithium Bromide rLiBr 2.170 2.246 0.076
NO Nitric oxide rNO 1.154 1.224 0.070
HCF Fluoromethylene rCF 1.305 1.372 0.067
HI Hydrogen iodide rHI 1.609 1.674 0.065
BF Boron monofluoride rBF 1.267 1.321 0.054
CaOH Calcium monohydroxide rHO 0.930 0.983 0.053
25 molecules.