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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/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.224 4.796
Be2 Beryllium diatomic rBeBe 2.460 4.733 2.273
C12H8 biphenylene rCC 1.370 2.887 1.517
C12H8 biphenylene rCC 1.372 2.443 1.071
Mg2 Magnesium diatomic rMgMg 3.891 4.577 0.687
Be2 Beryllium diatomic rBeBe 2.460 2.026 -0.434
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
CH3CH2O Ethoxy radical rCC 1.521 1.378 -0.143
C12H8 biphenylene rCC 1.524 1.421 -0.103
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
Si2 Silicon diatomic rSiSi 2.246 2.168 -0.078
C12H8 biphenylene rCC 1.432 1.510 0.078
CO Carbon monoxide rCO 1.128 1.205 0.077
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.068
B2 Boron diatomic rBB 1.590 1.523 -0.067
NaLi lithium sodium rLiNa 2.889 2.950 0.061
BeCl2 Beryllium chloride rBeCl 1.750 1.805 0.055
HCF Fluoromethylene rCH 1.138 1.085 -0.053
CaH Calcium monohydride rHCa 2.003 2.053 0.051
20 molecules.