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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/6-311G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.213 4.785
C12H8 biphenylene rCC 1.370 2.880 1.510
C12H8 biphenylene rCC 1.372 2.440 1.068
Be2 Beryllium diatomic rBeBe 2.460 2.012 -0.448
Ne2 Neon dimer rNeNe 3.100 2.662 -0.438
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
Mg2 Magnesium diatomic rMgMg 3.891 3.576 -0.315
CH3CH2O Ethoxy radical rCC 1.521 1.360 -0.161
K2 Potassium dimer rKK 3.905 4.014 0.109
C12H8 biphenylene rCC 1.524 1.417 -0.107
Ne2+ Neon dimer cation rNeNe 1.765 1.839 0.074
B2 Boron diatomic rBB 1.590 1.519 -0.071
CO Carbon monoxide rCO 1.128 1.199 0.070
C12H8 biphenylene rCC 1.432 1.501 0.069
GaCl3 Gallium trichloride rClGa 2.180 2.114 -0.066
BN boron nitride rBN 1.325 1.262 -0.063
Li2 Lithium diatomic rLiLi 2.673 2.733 0.060
B2 Boron diatomic rBB 1.590 1.643 0.053
SF5Cl sulfur chloropentafluoride rSCl 2.030 2.082 0.052
19 molecules.