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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 MP2/aug-cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
Mg2 Magnesium diatomic rMgMg 3.891 4.188 0.298
Be2 Beryllium diatomic rBeBe 2.460 2.726 0.266
Al2 Aluminum diatomic rAlAl 2.701 2.463 -0.238
B2 Boron diatomic rBB 1.590 1.376 -0.214
Mg2 Magnesium diatomic rMgMg 3.891 4.067 0.177
FO Oxygen monofluoride rFO 1.354 1.500 0.146
CH3CH2O Ethoxy radical rCC 1.521 1.376 -0.145
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
Ne2 Neon dimer rNeNe 3.100 3.192 0.092
GaCl3 Gallium trichloride rClGa 2.180 2.094 -0.087
NS Mononitrogen monosulfide rNS 1.497 1.411 -0.086
NaLi lithium sodium rLiNa 2.889 2.973 0.084
PS phosphorus sulfide rPS 1.900 1.825 -0.075
Li2 Lithium diatomic rLiLi 2.673 2.747 0.074
Li2 Lithium diatomic rLiLi 2.673 2.747 0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
NaF sodium fluoride rNaF 1.926 1.999 0.073
C2 Carbon diatomic rCC 1.243 1.313 0.070
GaO Gallium monoxide rOGa 1.743 1.676 -0.067
C3H5 Allyl radical rCC 1.428 1.370 -0.058
CP Carbon monophosphide rCP 1.562 1.507 -0.055
Ne2+ Neon dimer cation rNeNe 1.765 1.710 -0.055
24 molecules.