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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 QCISD(T)/aug-cc-pVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Al2 Aluminum diatomic rAlAl 2.701 3.026 0.325
Na2+ sodium dimer cation rNaNa 3.540 3.723 0.183
ClF+ clorine monofluoride cation rFCl 1.448 1.599 0.150
Si2 Silicon diatomic rSiSi 2.246 2.134 -0.112
C2 Carbon diatomic rCC 1.243 1.343 0.100
SO2F2 Sulfuryl fluoride rFS 1.530 1.613 0.083
NaLi lithium sodium rLiNa 2.889 2.968 0.079
B2 Boron diatomic rBB 1.590 1.665 0.075
SO Sulfur monoxide rSO 1.481 1.556 0.075
PF+ phosphorus monofluoride cation rFP 1.500 1.575 0.075
S2 Sulfur diatomic rSS 1.889 1.963 0.074
Cl2+ chlorine diatomic cation rClCl 1.892 1.961 0.070
PF phosphorus monofluoride rPF 1.593 1.661 0.068
NCl nitrogen monochloride rNCl 1.611 1.677 0.066
PO- phosphorus monoxide anion rOP 1.540 1.605 0.065
Se2 Selenium diatomic rSeSe 2.166 2.231 0.065
SiO+ silicon monoxide cation rOSi 1.519 1.581 0.062
SeO Selenium monoxide rSeO 1.639 1.698 0.059
SO+ sulfur monoxide cation rOS 1.424 1.479 0.055
SO2F2 Sulfuryl fluoride rOS 1.405 1.458 0.053
S2+ sulfur dimer cation rSS 1.825 1.878 0.053
PCl phosphorus chloride rPCl 2.018 2.070 0.053
22 molecules.