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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 PBE1PBE/3-21G*

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.250 4.822
C12H8 biphenylene rCC 1.370 2.890 1.520
C12H8 biphenylene rCC 1.372 2.450 1.078
Na2 Sodium diatomic rNaNa 3.079 2.315 -0.764
Mg2 Magnesium diatomic rMgMg 3.891 3.347 -0.543
Be2 Beryllium diatomic rBeBe 2.460 2.019 -0.441
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.525 0.433
CaH Calcium monohydride rHCa 2.003 2.171 0.168
K2 Potassium dimer rKK 3.905 4.040 0.135
Be2 Beryllium diatomic rBeBe 2.460 2.582 0.122
C12H8 biphenylene rCC 1.524 1.430 -0.094
C12H8 biphenylene rCC 1.432 1.524 0.092
O2 Oxygen diatomic rOO 1.208 1.294 0.086
Li2 Lithium diatomic rLiLi 2.673 2.758 0.085
O2 Oxygen diatomic rOO 1.208 1.289 0.082
O2+ diatomic oxygen cation rOO 1.116 1.185 0.068
B2 Boron diatomic rBB 1.590 1.655 0.065
H2O3 Hydrogen trioxide rOO 1.428 1.489 0.061
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 1.433 -0.055
BeCl2 Beryllium chloride rBeCl 1.750 1.803 0.053
GaCl3 Gallium trichloride rClGa 2.180 2.128 -0.052
GaH Gallium monohydride rHGa 1.663 1.713 0.050
24 molecules.