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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
VO Vanadium monoxide rVO 1.589 0.723 -0.866
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
NH3NH3 Ammonia Dimer rCC 1.394 0.999 -0.395
NH3NH3 Ammonia Dimer rCC 1.394 1.010 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.005 -0.384
NH3NH3 Ammonia Dimer rCC 1.389 1.012 -0.377
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
Ar2 Argon dimer rArAr 3.758 3.870 0.112
BC boron monocarbide rBC 1.491 1.382 -0.109
Na2 Sodium diatomic rNaNa 3.079 3.173 0.094
SiP Silicon monophosphide rSiP 2.078 1.988 -0.089
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
C2 Carbon diatomic rCC 1.243 1.313 0.070
NaF sodium fluoride rNaF 1.926 1.994 0.068
NaF sodium fluoride rNaF 1.926 1.994 0.068
ScF Scandium monofluoride rFSc 1.788 1.853 0.065
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
BH Boron monohydride rBH 1.232 1.182 -0.050
39 molecules.