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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/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.248 4.820
C12H8 biphenylene rCC 1.370 2.888 1.518
C12H8 biphenylene rCC 1.372 2.450 1.078
Na2 Sodium diatomic rNaNa 3.079 2.310 -0.769
Mg2 Magnesium diatomic rMgMg 3.891 3.338 -0.552
Be2 Beryllium diatomic rBeBe 2.460 2.020 -0.440
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.524 0.432
CaH Calcium monohydride rHCa 2.003 2.170 0.168
K2 Potassium dimer rKK 3.905 4.045 0.140
Be2 Beryllium diatomic rBeBe 2.460 2.572 0.112
CO Carbon monoxide rCO 1.128 1.235 0.107
CH3CH2O Ethoxy radical rCC 1.521 1.425 -0.096
C12H8 biphenylene rCC 1.524 1.430 -0.094
C12H8 biphenylene rCC 1.432 1.523 0.091
O2 Oxygen diatomic rOO 1.208 1.294 0.087
Li2 Lithium diatomic rLiLi 2.673 2.758 0.085
O2 Oxygen diatomic rOO 1.208 1.290 0.082
CH3OCl methyl hypochlorite rCO 1.389 1.468 0.079
O2+ diatomic oxygen cation rOO 1.116 1.184 0.068
B2 Boron diatomic rBB 1.590 1.655 0.065
H2O3 Hydrogen trioxide rOO 1.428 1.490 0.062
MgF2 Magnesium fluoride rFMg 1.770 1.710 -0.060
B2 Boron diatomic rBB 1.590 1.532 -0.058
C4F6 perfluorobutadiene rCC 1.488 1.432 -0.056
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.052
26 molecules.