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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-pCVDZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
Be2 Beryllium diatomic rBeBe 2.460 2.046 -0.414
ONNO NO dimer rNN 2.236 2.350 0.114
Na2 Sodium diatomic rNaNa 3.079 3.187 0.108
C2 Carbon diatomic rCC 1.243 1.339 0.096
C2 Carbon diatomic rCC 1.243 1.339 0.096
HClO4 perchloric acid rOCl 1.641 1.714 0.073
NCl nitrogen monochloride rNCl 1.611 1.675 0.064
HClO4 perchloric acid rOCl 1.404 1.468 0.064
ClF Chlorine monofluoride rFCl 1.628 1.691 0.063
Cl2 Chlorine diatomic rClCl 1.988 2.048 0.060
Cl2 Chlorine diatomic rClCl 1.988 2.048 0.060
SCl sulfur monochloride rSCl 1.975 2.033 0.058
Al2 Aluminum diatomic rAlAl 2.701 2.759 0.058
Al2 Aluminum diatomic rAlAl 2.701 2.759 0.058
AlN Aluminum nitride rNAl 1.786 1.844 0.058
HOCl hypochlorous acid rClO 1.691 1.747 0.056
HN3 hydrogen azide rNH 0.975 1.030 0.055
AlF Aluminum monofluoride rAlF 1.654 1.709 0.054
LiCl lithium chloride rLiCl 2.021 2.075 0.054
SO Sulfur monoxide rSO 1.481 1.532 0.051
SO Sulfur monoxide rSO 1.481 1.532 0.051
SO Sulfur monoxide rSO 1.481 1.532 0.051
SO Sulfur monoxide rSO 1.481 1.532 0.051
SO2 Sulfur dioxide rSO 1.432 1.483 0.051
24 molecules.