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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 CCD/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.378 1.918
Mg2 Magnesium diatomic rMgMg 3.891 4.479 0.589
Be2 Beryllium diatomic rBeBe 2.460 2.016 -0.444
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
Al2 Aluminum diatomic rAlAl 2.701 2.969 0.268
Si2 Silicon diatomic rSiSi 2.246 2.079 -0.167
AlN Aluminum nitride rNAl 1.786 1.687 -0.100
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
BC boron monocarbide rBC 1.491 1.394 -0.098
B2 Boron diatomic rBB 1.590 1.520 -0.070
B2 Boron diatomic rBB 1.590 1.520 -0.070
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.068
C2 Carbon diatomic rCC 1.243 1.308 0.065
Ne2+ Neon dimer cation rNeNe 1.765 1.709 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
C3H5 Allyl radical rCC 1.428 1.377 -0.051
16 molecules.