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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 CCSD(T)/aug-cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.978 -1.005
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
Be2 Beryllium diatomic rBeBe 2.460 2.028 -0.432
Al2 Aluminum diatomic rAlAl 2.701 2.977 0.276
Mg2 Magnesium diatomic rMgMg 3.891 4.056 0.165
Mg2 Magnesium diatomic rMgMg 3.891 4.056 0.165
Si2 Silicon diatomic rSiSi 2.246 2.102 -0.144
CH3CH2O Ethoxy radical rCC 1.521 1.380 -0.141
ONNO NO dimer rNN 2.236 2.129 -0.107
Na2 Sodium diatomic rNaNa 3.079 3.180 0.101
AlN Aluminum nitride rNAl 1.786 1.686 -0.100
CO Carbon monoxide rCO 1.128 1.210 0.082
BC boron monocarbide rBC 1.491 1.410 -0.081
C2 Carbon diatomic rCC 1.243 1.320 0.078
Be2 Beryllium diatomic rBeBe 2.460 2.532 0.072
NaF sodium fluoride rNaF 1.926 1.997 0.071
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
NaLi lithium sodium rLiNa 2.889 2.951 0.062
B2 Boron diatomic rBB 1.590 1.528 -0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
NaBr Sodium Bromide rNaBr 2.502 2.555 0.053
NaCl Sodium Chloride rNaCl 2.361 2.413 0.052
23 molecules.