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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 MP4=FULL/6-31G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.007 -0.453
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
Mg2 Magnesium diatomic rMgMg 3.891 4.155 0.264
K2 Potassium dimer rKK 3.905 4.065 0.160
CaH Calcium monohydride rHCa 2.003 2.142 0.140
Be2 Beryllium diatomic rBeBe 2.460 2.579 0.119
BeO beryllium oxide rBeO 1.331 1.443 0.112
AsN Arsenic mononitride rNAs 1.618 1.698 0.080
Li2 Lithium diatomic rLiLi 2.673 2.739 0.066
B2 Boron diatomic rBB 1.590 1.526 -0.064
Na2 Sodium diatomic rNaNa 3.079 3.142 0.064
SO2 Sulfur dioxide rSO 1.432 1.491 0.059
O2 Oxygen diatomic rOO 1.208 1.264 0.056
GaCl3 Gallium trichloride rClGa 2.180 2.125 -0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
O2+ diatomic oxygen cation rOO 1.116 1.168 0.051
16 molecules.