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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 QCISD/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Ne2 Neon dimer rNeNe 3.100 2.534 -0.566
Al2 Aluminum diatomic rAlAl 2.701 2.974 0.272
Si2 Silicon diatomic rSiSi 2.246 2.086 -0.160
Na2+ sodium dimer cation rNaNa 3.540 3.700 0.160
NaK Sodium Potassium rNaK 3.589 3.451 -0.138
N2O3 Dinitrogen trioxide rNN 1.864 1.734 -0.130
ClF+ clorine monofluoride cation rFCl 1.448 1.553 0.105
CaH Calcium monohydride rHCa 2.003 2.099 0.097
CaCl calcium monochloride rClCa 2.437 2.527 0.090
AlN Aluminum nitride rNAl 1.786 1.699 -0.088
C2 Carbon diatomic rCC 1.243 1.317 0.075
BN boron nitride rBN 1.325 1.254 -0.071
B2 Boron diatomic rBB 1.590 1.525 -0.065
NaLi lithium sodium rLiNa 2.889 2.950 0.061
14 molecules.