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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 SVWN/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.181 4.753
C12H8 biphenylene rCC 1.370 2.868 1.498
C12H8 biphenylene rCC 1.372 2.431 1.059
Mg2 Magnesium diatomic rMgMg 3.891 3.371 -0.520
Be2 Beryllium diatomic rBeBe 2.460 1.993 -0.467
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.496 0.404
C12H8 biphenylene rCC 1.524 1.413 -0.111
Na2 Sodium diatomic rNaNa 3.079 2.971 -0.107
GaCl3 Gallium trichloride rClGa 2.180 2.094 -0.086
Be2 Beryllium diatomic rBeBe 2.460 2.381 -0.079
CO Carbon monoxide rCO 1.128 1.203 0.075
B2 Boron diatomic rBB 1.590 1.519 -0.071
GaO Gallium monoxide rOGa 1.743 1.676 -0.067
BN boron nitride rBN 1.325 1.265 -0.060
C4F6 perfluorobutadiene rCC 1.488 1.429 -0.059
C12H8 biphenylene rCC 1.432 1.491 0.059
C4F6 perfluorobutadiene rCC 1.488 1.430 -0.058
Ne2+ Neon dimer cation rNeNe 1.765 1.823 0.058
C3H5 Allyl radical rCC 1.428 1.372 -0.056
CaH Calcium monohydride rHCa 2.003 1.950 -0.052
20 molecules.