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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 HSEh1PBE/6-31G**

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.219 4.791
C12H8 biphenylene rCC 1.370 2.885 1.515
C12H8 biphenylene rCC 1.372 2.444 1.072
Ne2 Neon dimer rNeNe 3.100 2.520 -0.580
Be2 Beryllium diatomic rBeBe 2.460 2.015 -0.445
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.516 0.424
Mg2 Magnesium diatomic rMgMg 3.891 3.570 -0.320
CH3CH2O Ethoxy radical rCC 1.521 1.364 -0.157
CaH Calcium monohydride rHCa 2.003 2.116 0.114
K2 Potassium dimer rKK 3.905 4.017 0.112
C12H8 biphenylene rCC 1.524 1.419 -0.105
Li2 Lithium diatomic rLiLi 2.673 2.754 0.081
CO Carbon monoxide rCO 1.128 1.207 0.079
C12H8 biphenylene rCC 1.432 1.501 0.069
B2 Boron diatomic rBB 1.590 1.525 -0.065
GaCl3 Gallium trichloride rClGa 2.180 2.116 -0.065
BN boron nitride rBN 1.325 1.269 -0.056
B2 Boron diatomic rBB 1.590 1.643 0.053
Be2 Beryllium diatomic rBeBe 2.460 2.513 0.053
19 molecules.