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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 CCSD/CEP-31G

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
SO2 Sulfur dioxide rSO 1.432 1.648 0.216
LiH Lithium Hydride rLiH 1.595 1.704 0.109
F2 Fluorine diatomic rFF 1.412 1.515 0.103
Cl2 Chlorine diatomic rClCl 1.988 2.253 0.265
IBr Iodine monobromide rBrI 2.469 2.682 0.213
ICl Iodine monochloride rClI 2.321 2.538 0.217
IF Iodine monofluoride rFI 1.910 2.034 0.125
Na2 Sodium diatomic rNaNa 3.079 3.503 0.424
8 molecules.