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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/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2 Aluminum diatomic rAlAl 2.701 3.011 0.310
Na2+ sodium dimer cation rNaNa 3.540 3.723 0.183
Ne2 Neon dimer rNeNe 3.100 3.272 0.172
B2 Boron diatomic rBB 1.590 1.418 -0.172
Si2 Silicon diatomic rSiSi 2.246 2.111 -0.135
ClF+ clorine monofluoride cation rFCl 1.448 1.572 0.124
C2 Carbon diatomic rCC 1.243 1.329 0.087
AlCl Aluminum monochloride rAlCl 2.130 2.207 0.076
AlN Aluminum nitride rNAl 1.786 1.723 -0.064
SiO+ silicon monoxide cation rOSi 1.519 1.583 0.064
SO2F2 Sulfuryl fluoride rFS 1.530 1.593 0.063
PF+ phosphorus monofluoride cation rFP 1.500 1.560 0.060
SiF2 Silicon difluoride rFSi 1.590 1.648 0.058
NCl nitrogen monochloride rNCl 1.611 1.668 0.058
PF phosphorus monofluoride rPF 1.593 1.648 0.056
S2 Sulfur diatomic rSS 1.889 1.941 0.052
SO Sulfur monoxide rSO 1.481 1.533 0.052
Cl2+ chlorine diatomic cation rClCl 1.892 1.942 0.050
18 molecules.