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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 QCISD(T)/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.819 1.849
Be2 Beryllium diatomic rBeBe 2.460 2.029 -0.431
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.520 0.428
Al2 Aluminum diatomic rAlAl 2.701 2.983 0.282
Mg2 Magnesium diatomic rMgMg 3.891 4.056 0.166
Si2 Silicon diatomic rSiSi 2.246 2.100 -0.146
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
Ne2 Neon dimer rNeNe 3.100 2.983 -0.117
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
CO Carbon monoxide rCO 1.128 1.217 0.088
C2 Carbon diatomic rCC 1.243 1.322 0.079
AlN Aluminum nitride rNAl 1.786 1.720 -0.066
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
Si2 Silicon diatomic rSiSi 2.246 2.182 -0.064
NaLi lithium sodium rLiNa 2.889 2.951 0.062
B2 Boron diatomic rBB 1.590 1.529 -0.061
B2 Boron diatomic rBB 1.590 1.529 -0.061
Be2 Beryllium diatomic rBeBe 2.460 2.520 0.060
BeCl2 Beryllium chloride rBeCl 1.750 1.806 0.056
HCF Fluoromethylene rCH 1.138 1.087 -0.051
CaH Calcium monohydride rHCa 2.003 2.053 0.051
21 molecules.