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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 M06-2X/6-31+G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.230 4.802
C12H8 biphenylene rCC 1.370 2.887 1.517
C12H8 biphenylene rCC 1.372 2.444 1.072
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
Be2 Beryllium diatomic rBeBe 2.460 2.748 0.288
NaK Sodium Potassium rNaK 3.589 3.389 -0.200
CH3CH2O Ethoxy radical rCC 1.521 1.374 -0.147
Na2 Sodium diatomic rNaNa 3.079 2.948 -0.131
Ne2 Neon dimer rNeNe 3.100 2.977 -0.123
CaH Calcium monohydride rHCa 2.003 2.118 0.116
Mg2 Magnesium diatomic rMgMg 3.891 3.783 -0.107
C12H8 biphenylene rCC 1.524 1.419 -0.105
K2 Potassium dimer rKK 3.905 3.812 -0.093
C12H8 biphenylene rCC 1.432 1.508 0.076
CO Carbon monoxide rCO 1.128 1.201 0.073
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.655 0.065
BN boron nitride rBN 1.325 1.263 -0.062
GaCl3 Gallium trichloride rClGa 2.180 2.119 -0.061
Li2 Lithium diatomic rLiLi 2.673 2.724 0.051
21 molecules.