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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/6-31G(2df,p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.212 4.784
C12H8 biphenylene rCC 1.370 2.879 1.509
C12H8 biphenylene rCC 1.372 2.438 1.066
Ne2 Neon dimer rNeNe 3.100 2.505 -0.595
Be2 Beryllium diatomic rBeBe 2.460 2.009 -0.451
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.518 0.426
Be2 Beryllium diatomic rBeBe 2.460 2.731 0.271
NaK Sodium Potassium rNaK 3.589 3.387 -0.202
CH3CH2O Ethoxy radical rCC 1.521 1.367 -0.154
Na2 Sodium diatomic rNaNa 3.079 2.926 -0.153
Mg2 Magnesium diatomic rMgMg 3.891 3.749 -0.142
C12H8 biphenylene rCC 1.524 1.417 -0.107
CaH Calcium monohydride rHCa 2.003 2.095 0.092
K2 Potassium dimer rKK 3.905 3.815 -0.090
C12H8 biphenylene rCC 1.432 1.505 0.073
B2 Boron diatomic rBB 1.590 1.517 -0.073
As4 Arsenic tetramer rAsAs 2.435 2.365 -0.070
CO Carbon monoxide rCO 1.128 1.197 0.069
BN boron nitride rBN 1.325 1.260 -0.065
GaCl3 Gallium trichloride rClGa 2.180 2.119 -0.061
B2 Boron diatomic rBB 1.590 1.649 0.059
F2 Fluorine diatomic rFF 1.412 1.359 -0.053
22 molecules.