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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 CCSD(T)/cc-pCVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2SO4 Sulfuric acid rOH 0.970 2.807 1.837
Be2 Beryllium diatomic rBeBe 2.460 2.024 -0.436
ClF3 Chlorine trifluoride rFCl 1.597 1.734 0.137
ClF3 Chlorine trifluoride rFCl 1.597 1.734 0.137
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
ONNO NO dimer rNN 2.236 2.159 -0.077
C2 Carbon diatomic rCC 1.243 1.319 0.076
C2 Carbon diatomic rCC 1.243 1.319 0.076
8 molecules.