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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/cc-pVQZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
Mg2 Magnesium diatomic rMgMg 3.891 4.188 0.297
Be2 Beryllium diatomic rBeBe 2.460 2.733 0.273
Al2 Aluminum diatomic rAlAl 2.701 2.463 -0.238
B2 Boron diatomic rBB 1.590 1.375 -0.215
Si2 Silicon diatomic rSiSi 2.246 2.066 -0.180
Mg2 Magnesium diatomic rMgMg 3.891 4.064 0.174
CH3CH2O Ethoxy radical rCC 1.521 1.375 -0.146
FO Oxygen monofluoride rFO 1.354 1.499 0.145
BC boron monocarbide rBC 1.491 1.382 -0.109
Na2 Sodium diatomic rNaNa 3.079 3.173 0.094
Ne2 Neon dimer rNeNe 3.100 3.185 0.085
GaCl3 Gallium trichloride rClGa 2.180 2.095 -0.085
NS Mononitrogen monosulfide rNS 1.497 1.412 -0.085
NaLi lithium sodium rLiNa 2.889 2.972 0.083
PS phosphorus sulfide rPS 1.900 1.825 -0.075
B2 Boron diatomic rBB 1.590 1.516 -0.074
B2 Boron diatomic rBB 1.590 1.516 -0.074
Li2 Lithium diatomic rLiLi 2.673 2.746 0.073
Li2 Lithium diatomic rLiLi 2.673 2.746 0.073
C2 Carbon diatomic rCC 1.243 1.313 0.070
NaF sodium fluoride rNaF 1.926 1.994 0.068
GaO Gallium monoxide rOGa 1.743 1.680 -0.063
C3H5 Allyl radical rCC 1.428 1.370 -0.058
HCF Fluoromethylene rCH 1.138 1.081 -0.057
CP Carbon monophosphide rCP 1.562 1.507 -0.055
Ne2+ Neon dimer cation rNeNe 1.765 1.711 -0.054
NCl nitrogen monochloride rNCl 1.611 1.558 -0.053
28 molecules.