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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/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.221 4.793
C12H8 biphenylene rCC 1.370 2.885 1.515
C12H8 biphenylene rCC 1.372 2.444 1.072
Be2 Beryllium diatomic rBeBe 2.460 2.014 -0.446
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
Mg2 Magnesium diatomic rMgMg 3.891 3.577 -0.314
CaH Calcium monohydride rHCa 2.003 2.118 0.115
K2 Potassium dimer rKK 3.905 4.013 0.108
C12H8 biphenylene rCC 1.524 1.419 -0.105
Li2 Lithium diatomic rLiLi 2.673 2.753 0.080
C12H8 biphenylene rCC 1.432 1.502 0.070
GaCl3 Gallium trichloride rClGa 2.180 2.115 -0.065
B2 Boron diatomic rBB 1.590 1.525 -0.065
Be2 Beryllium diatomic rBeBe 2.460 2.520 0.060
BN boron nitride rBN 1.325 1.269 -0.056
B2 Boron diatomic rBB 1.590 1.643 0.053
16 molecules.