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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-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.958 -1.025
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
Be2 Beryllium diatomic rBeBe 2.460 2.021 -0.439
Al2 Aluminum diatomic rAlAl 2.701 2.275 -0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.514 0.422
Be2 Beryllium diatomic rBeBe 2.460 2.780 0.320
Al2 Aluminum diatomic rAlAl 2.701 2.991 0.290
Mg2 Magnesium diatomic rMgMg 3.891 4.138 0.248
Mg2 Magnesium diatomic rMgMg 3.891 4.138 0.248
B2 Boron diatomic rBB 1.590 1.381 -0.209
Si2 Silicon diatomic rSiSi 2.246 2.078 -0.168
AlN Aluminum nitride rNAl 1.786 1.642 -0.144
CH3CH2O Ethoxy radical rCC 1.521 1.380 -0.141
BC boron monocarbide rBC 1.491 1.385 -0.106
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
NaLi lithium sodium rLiNa 2.889 2.975 0.086
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
Li2 Lithium diatomic rLiLi 2.673 2.750 0.077
NS Mononitrogen monosulfide rNS 1.497 1.421 -0.076
Si2 Silicon diatomic rSiSi 2.246 2.170 -0.076
C2 Carbon diatomic rCC 1.243 1.317 0.074
NaF sodium fluoride rNaF 1.926 1.999 0.073
GaCl3 Gallium trichloride rClGa 2.180 2.108 -0.072
PS phosphorus sulfide rPS 1.900 1.829 -0.071
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
Ne2 Neon dimer rNeNe 3.100 3.164 0.064
HCF Fluoromethylene rCH 1.138 1.082 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
C3H5 Allyl radical rCC 1.428 1.373 -0.055
NaCl Sodium Chloride rNaCl 2.361 2.413 0.052
NaBr Sodium Bromide rNaBr 2.502 2.553 0.051
32 molecules.