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IV.D.7. (XVIII.A.2.)

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/3-21G

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Cl2 Chlorine diatomic rClCl 1.988 2.287 0.299
IBr Iodine monobromide rBrI 2.469 2.722 0.253
Na2 Sodium diatomic rNaNa 3.079 3.239 0.160
SO2 Sulfur dioxide rSO 1.432 1.591 0.159
HO2 Hydroperoxy radical rOO 1.331 1.458 0.127
O2 Oxygen diatomic rOO 1.208 1.317 0.109
CaOH Calcium monohydroxide rOCa 1.976 2.085 0.109
LiH Lithium Hydride rLiH 1.595 1.673 0.079
F2 Fluorine diatomic rFF 1.412 1.483 0.071
CS carbon monosulfide rCS 1.535 1.602 0.067
NO Nitric oxide rNO 1.154 1.217 0.063
HCF Fluoromethylene rCF 1.305 1.367 0.062
BF Boron monofluoride rBF 1.267 1.317 0.050
13 molecules.