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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 M06-2X/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.262 4.834
C12H8 biphenylene rCC 1.370 2.892 1.522
C12H8 biphenylene rCC 1.372 2.452 1.080
Na2 Sodium diatomic rNaNa 3.079 2.303 -0.776
Be2 Beryllium diatomic rBeBe 2.460 2.913 0.453
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
Mg2 Magnesium diatomic rMgMg 3.891 3.440 -0.450
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.530 0.438
Ne2 Neon dimer rNeNe 3.100 2.910 -0.190
CaH Calcium monohydride rHCa 2.003 2.171 0.168
NaK Sodium Potassium rNaK 3.589 3.430 -0.159
K2 Potassium dimer rKK 3.905 3.760 -0.145
CO Carbon monoxide rCO 1.128 1.231 0.103
C12H8 biphenylene rCC 1.432 1.530 0.098
C12H8 biphenylene rCC 1.524 1.432 -0.092
CH3CH2O Ethoxy radical rCC 1.521 1.437 -0.084
CH3OCl methyl hypochlorite rCO 1.389 1.471 0.082
O2 Oxygen diatomic rOO 1.208 1.287 0.079
O2 Oxygen diatomic rOO 1.208 1.283 0.075
B2 Boron diatomic rBB 1.590 1.664 0.074
Li2 Lithium diatomic rLiLi 2.673 2.744 0.071
MgF2 Magnesium fluoride rFMg 1.770 1.705 -0.065
B2 Boron diatomic rBB 1.590 1.527 -0.063
O2+ diatomic oxygen cation rOO 1.116 1.176 0.059
Ne2+ Neon dimer cation rNeNe 1.765 1.708 -0.057
H2O3 Hydrogen trioxide rOO 1.428 1.484 0.056
GaCl3 Gallium trichloride rClGa 2.180 2.125 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.801 0.051
28 molecules.