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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(T)/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.030 -0.430
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
Al2 Aluminum diatomic rAlAl 2.701 2.978 0.276
Mg2 Magnesium diatomic rMgMg 3.891 4.053 0.163
Si2 Silicon diatomic rSiSi 2.246 2.102 -0.144
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
CO Carbon monoxide rCO 1.128 1.216 0.087
C2 Carbon diatomic rCC 1.243 1.321 0.079
AlN Aluminum nitride rNAl 1.786 1.719 -0.068
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
NaLi lithium sodium rLiNa 2.889 2.951 0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
Be2 Beryllium diatomic rBeBe 2.460 2.517 0.057
15 molecules.