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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 MP2=FULL/TZVP

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.219 4.791
Mg2 Magnesium diatomic rMgMg 3.891 6.038 2.148
H2SO4 Sulfuric acid rOH 0.970 2.801 1.831
C12H8 biphenylene rCC 1.370 2.890 1.520
C12H8 biphenylene rCC 1.372 2.446 1.074
Be2 Beryllium diatomic rBeBe 2.460 2.034 -0.426
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.513 0.421
K2 Potassium dimer rKK 3.905 4.146 0.241
CaH Calcium monohydride rHCa 2.003 2.155 0.153
Fe(CO)5 Iron pentacarbonyl rCFe 1.824 1.694 -0.130
Na2 Sodium diatomic rNaNa 3.079 3.204 0.125
C12H8 biphenylene rCC 1.524 1.418 -0.106
NaK Sodium Potassium rNaK 3.589 3.673 0.084
Li2 Lithium diatomic rLiLi 2.673 2.749 0.076
C12H8 biphenylene rCC 1.432 1.505 0.073
B2 Boron diatomic rBB 1.590 1.519 -0.071
GaCl3 Gallium trichloride rClGa 2.180 2.113 -0.067
HClO4 perchloric acid rOCl 1.641 1.704 0.063
SO2F2 Sulfuryl fluoride rFS 1.530 1.588 0.058
BeCl2 Beryllium chloride rBeCl 1.750 1.808 0.058
C3H5 Allyl radical rCC 1.428 1.373 -0.055
Be2 Beryllium diatomic rBeBe 2.460 2.514 0.054
AsN Arsenic mononitride rNAs 1.618 1.672 0.053
F2SO Thionyl Fluoride rFS 1.585 1.639 0.053
SO2 Sulfur dioxide rSO 1.432 1.484 0.052
H2SO4 Sulfuric acid rSO 1.574 1.625 0.051
O2 Oxygen diatomic rOO 1.208 1.258 0.050
27 molecules.