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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 HSEh1PBE/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.224 4.796
C12H8 biphenylene rCC 1.370 2.887 1.517
C12H8 biphenylene rCC 1.372 2.445 1.073
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
Mg2 Magnesium diatomic rMgMg 3.891 3.571 -0.320
CH3CH2O Ethoxy radical rCC 1.521 1.365 -0.156
CaH Calcium monohydride rHCa 2.003 2.116 0.114
K2 Potassium dimer rKK 3.905 4.017 0.112
C12H8 biphenylene rCC 1.524 1.420 -0.104
Li2 Lithium diatomic rLiLi 2.673 2.756 0.083
CO Carbon monoxide rCO 1.128 1.205 0.077
GaCl3 Gallium trichloride rClGa 2.180 2.110 -0.070
C12H8 biphenylene rCC 1.432 1.502 0.070
B2 Boron diatomic rBB 1.590 1.526 -0.064
Ne2 Neon dimer rNeNe 3.100 3.159 0.059
B2 Boron diatomic rBB 1.590 1.647 0.057
BN boron nitride rBN 1.325 1.269 -0.056
SO2F2 Sulfuryl fluoride rFS 1.530 1.581 0.051
Ne2+ Neon dimer cation rNeNe 1.765 1.816 0.051
20 molecules.