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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**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.225 4.797
C12H8 biphenylene rCC 1.370 2.884 1.514
C12H8 biphenylene rCC 1.372 2.442 1.070
Ne2 Neon dimer rNeNe 3.100 2.569 -0.531
Be2 Beryllium diatomic rBeBe 2.460 2.008 -0.452
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.519 0.427
Be2 Beryllium diatomic rBeBe 2.460 2.767 0.307
NaK Sodium Potassium rNaK 3.589 3.389 -0.200
CH3CH2O Ethoxy radical rCC 1.521 1.373 -0.148
Na2 Sodium diatomic rNaNa 3.079 2.948 -0.131
CaH Calcium monohydride rHCa 2.003 2.119 0.116
Mg2 Magnesium diatomic rMgMg 3.891 3.782 -0.108
C12H8 biphenylene rCC 1.524 1.418 -0.106
K2 Potassium dimer rKK 3.905 3.813 -0.092
C12H8 biphenylene rCC 1.432 1.508 0.076
CO Carbon monoxide rCO 1.128 1.203 0.075
B2 Boron diatomic rBB 1.590 1.520 -0.070
BN boron nitride rBN 1.325 1.263 -0.062
B2 Boron diatomic rBB 1.590 1.650 0.060
GaCl3 Gallium trichloride rClGa 2.180 2.124 -0.056
20 molecules.