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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(T)/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H4 cyclopropene rCH 1.088 2.493 1.405
Mg2 Magnesium diatomic rMgMg 3.891 2.608 -1.283
C3H4 cyclopropene rCH 1.072 2.318 1.246
Mg2 Magnesium diatomic rMgMg 3.891 4.761 0.870
Be2 Beryllium diatomic rBeBe 2.460 1.806 -0.654
Al2 Aluminum diatomic rAlAl 2.701 2.491 -0.210
CaH Calcium monohydride rHCa 2.003 2.125 0.123
CaH Calcium monohydride rHCa 2.003 2.125 0.123
CuO Copper Monoxide rCuO 1.724 1.632 -0.093
Na2 Sodium diatomic rNaNa 3.079 3.164 0.085
LiO lithium oxide rLiO 1.688 1.619 -0.069
Si2 Silicon diatomic rSiSi 2.246 2.180 -0.066
NaLi lithium sodium rLiNa 2.889 2.953 0.064
CuF Copper monofluoride rCuF 1.745 1.683 -0.062
Li2 Lithium diatomic rLiLi 2.673 2.733 0.060
ClS2 Sulfur chloride rSCl 2.071 2.124 0.053
HCF Fluoromethylene rCH 1.138 1.086 -0.052
17 molecules.