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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 CCD/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C12H8 biphenylene rCC 1.428 6.220 4.792
Be2 Beryllium diatomic rBeBe 2.460 4.589 2.129
C12H8 biphenylene rCC 1.370 2.884 1.514
C12H8 biphenylene rCC 1.372 2.441 1.069
Mg2 Magnesium diatomic rMgMg 3.891 4.511 0.620
Be2 Beryllium diatomic rBeBe 2.460 2.016 -0.444
CH3CHClCH3 Propane, 2-chloro- rCH 1.092 1.517 0.425
Al2 Aluminum diatomic rAlAl 2.701 2.974 0.273
Si2 Silicon diatomic rSiSi 2.246 2.077 -0.169
N2O3 Dinitrogen trioxide rNN 1.864 1.715 -0.149
CH3CH2O Ethoxy radical rCC 1.521 1.383 -0.138
C12H8 biphenylene rCC 1.524 1.419 -0.105
AlN Aluminum nitride rNAl 1.786 1.685 -0.102
Ne2 Neon dimer rNeNe 3.100 3.000 -0.100
Na2 Sodium diatomic rNaNa 3.079 3.177 0.098
BC boron monocarbide rBC 1.491 1.393 -0.098
C12H8 biphenylene rCC 1.432 1.510 0.078
B2 Boron diatomic rBB 1.590 1.521 -0.069
B2 Boron diatomic rBB 1.590 1.521 -0.069
SO+ sulfur monoxide cation rOS 1.424 1.355 -0.069
GaCl3 Gallium trichloride rClGa 2.180 2.112 -0.069
C2 Carbon diatomic rCC 1.243 1.308 0.065
NaLi lithium sodium rLiNa 2.889 2.952 0.063
BeCl2 Beryllium chloride rBeCl 1.750 1.804 0.054
HCF Fluoromethylene rCH 1.138 1.084 -0.054
C3H5 Allyl radical rCC 1.428 1.377 -0.051
26 molecules.