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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
CaH Calcium monohydride rHCa 2.003 2.216 0.213
CaH Calcium monohydride rHCa 2.003 2.216 0.213
CaCl calcium monochloride rClCa 2.437 2.636 0.199
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
Na2 Sodium diatomic rNaNa 3.079 3.190 0.111
CaOH Calcium monohydroxide rOCa 1.976 2.081 0.105
F2 Fluorine diatomic rFF 1.412 1.497 0.085
LiH Lithium Hydride rLiH 1.595 1.674 0.079
CH3I methyl iodide rCI 2.136 2.213 0.077
ICl Iodine monochloride rClI 2.321 2.397 0.076
NO Nitric oxide rNO 1.154 1.224 0.070
Cl2 Chlorine diatomic rClCl 1.988 2.045 0.057
CaOH Calcium monohydroxide rHO 0.930 0.987 0.057
BF Boron monofluoride rBF 1.267 1.321 0.054
IF Iodine monofluoride rFI 1.910 1.962 0.052
SO2 Sulfur dioxide rSO 1.432 1.483 0.051
18 molecules.