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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/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 4.132 1.672
Mg2 Magnesium diatomic rMgMg 3.891 4.488 0.597
Ne2 Neon dimer rNeNe 3.100 2.542 -0.558
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.521 0.429
Al2 Aluminum diatomic rAlAl 2.701 2.971 0.270
B2 Boron diatomic rBB 1.590 1.396 -0.194
Cu2 Copper dimer rCuCu 2.220 2.049 -0.170
Si2 Silicon diatomic rSiSi 2.246 2.079 -0.167
N2O3 Dinitrogen trioxide rNN 1.864 1.711 -0.153
CH3CH2O Ethoxy radical rCC 1.521 1.384 -0.137
NaK Sodium Potassium rNaK 3.589 3.459 -0.130
K2 Potassium dimer rKK 3.905 4.032 0.127
CuO Copper Monoxide rCuO 1.724 1.613 -0.111
AlN Aluminum nitride rNAl 1.786 1.676 -0.111
BC boron monocarbide rBC 1.491 1.390 -0.101
CaH Calcium monohydride rHCa 2.003 2.093 0.090
CaH Calcium monohydride rHCa 2.003 2.093 0.090
CaCl calcium monochloride rClCa 2.437 2.527 0.090
Na2 Sodium diatomic rNaNa 3.079 3.167 0.088
CuF Copper monofluoride rCuF 1.745 1.664 -0.080
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
C2 Carbon diatomic rCC 1.243 1.311 0.068
NaLi lithium sodium rLiNa 2.889 2.951 0.062
CuH Copper monohydride rHCu 1.463 1.401 -0.062
CuH Copper monohydride rHCu 1.463 1.401 -0.062
Li2 Lithium diatomic rLiLi 2.673 2.734 0.061
CuCl Copper monochloride rCuCl 2.051 1.995 -0.056
Ne2+ Neon dimer cation rNeNe 1.765 1.711 -0.054
As4 Arsenic tetramer rAsAs 2.435 2.381 -0.054
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
32 molecules.