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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/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.251 4.823
Be2 Beryllium diatomic rBeBe 2.460 5.042 2.582
C12H8 biphenylene rCC 1.370 2.898 1.528
Mg2 Magnesium diatomic rMgMg 3.891 5.136 1.245
C12H8 biphenylene rCC 1.372 2.453 1.081
Be2 Beryllium diatomic rBeBe 2.460 2.022 -0.438
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.523 0.431
Al2 Aluminum diatomic rAlAl 2.701 2.976 0.275
Ne2 Neon dimer rNeNe 3.100 2.837 -0.263
B2 Boron diatomic rBB 1.590 1.399 -0.191
Si2 Silicon diatomic rSiSi 2.246 2.068 -0.178
N2O3 Dinitrogen trioxide rNN 1.864 1.724 -0.140
CH3CH2O Ethoxy radical rCC 1.521 1.386 -0.135
ZnS Zinc sulfide rSZn 2.046 2.171 0.125
AlN Aluminum nitride rNAl 1.786 1.680 -0.107
C12H8 biphenylene rCC 1.524 1.426 -0.098
BC boron monocarbide rBC 1.491 1.396 -0.095
C12H8 biphenylene rCC 1.432 1.516 0.084
Na2 Sodium diatomic rNaNa 3.079 3.158 0.079
C2 Carbon diatomic rCC 1.243 1.316 0.074
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
K2 Potassium dimer rKK 3.905 3.965 0.060
Cu2 Copper dimer rCuCu 2.220 2.277 0.057
B2 Boron diatomic rBB 1.590 1.647 0.057
LiCl- lithium chloride anion rLiCl 2.180 2.127 -0.053
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.052
27 molecules.