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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/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.209 4.781
C12H8 biphenylene rCC 1.370 2.881 1.511
C12H8 biphenylene rCC 1.372 2.440 1.068
Ne2 Neon dimer rNeNe 3.100 2.484 -0.616
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.515 0.423
Mg2 Magnesium diatomic rMgMg 3.891 3.552 -0.338
CH3CH2O Ethoxy radical rCC 1.521 1.358 -0.163
K2 Potassium dimer rKK 3.905 4.016 0.111
C12H8 biphenylene rCC 1.524 1.418 -0.106
CaH Calcium monohydride rHCa 2.003 2.085 0.082
Li2 Lithium diatomic rLiLi 2.673 2.749 0.076
GaCl3 Gallium trichloride rClGa 2.180 2.107 -0.073
CO Carbon monoxide rCO 1.128 1.201 0.073
C12H8 biphenylene rCC 1.432 1.500 0.068
B2 Boron diatomic rBB 1.590 1.522 -0.068
As4 Arsenic tetramer rAsAs 2.435 2.368 -0.067
BN boron nitride rBN 1.325 1.266 -0.059
B2 Boron diatomic rBB 1.590 1.643 0.053
19 molecules.