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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 B3LYPultrafine/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.931 -1.052
ClS2 Sulfur chloride rSCl 2.071 2.152 0.081
S2Cl2 Disulfur dichloride rSCl 2.057 2.127 0.070
Ne2+ Neon dimer cation rNeNe 1.765 1.834 0.069
B2 Boron diatomic rBB 1.590 1.525 -0.065
ClNO2 Nitryl chloride rNCl 1.840 1.899 0.059
ClF3 Chlorine trifluoride rFCl 1.597 1.654 0.057
Cl2 Chlorine diatomic rClCl 1.988 2.044 0.057
OClO Chlorine dioxide rClO 1.470 1.526 0.057
B2 Boron diatomic rBB 1.590 1.645 0.055
H2SO4 Sulfuric acid rSO 1.574 1.629 0.055
ClF3 Chlorine trifluoride rFCl 1.697 1.751 0.054
BHCl2 Borane, dichloro- rBH 1.130 1.184 0.054
BN boron nitride rBN 1.325 1.272 -0.053
SCl2 Sulfur dichloride rSCl 2.014 2.067 0.053
15 molecules.