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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 BLYP/cc-pV(D+d)Z

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HSSSH trisulfane rHS 1.344 2.113 0.769
HSSSH trisulfane rHS 1.344 2.113 0.769
ClF3 Chlorine trifluoride rFCl 1.597 1.705 0.109
ClF3 Chlorine trifluoride rFCl 1.597 1.705 0.109
FSN Thiazyl fluoride rFS 1.643 1.739 0.096
OPCl Phosphorus oxychloride rPCl 2.059 2.143 0.084
FSSF Difluorodisulfane rFS 1.635 1.711 0.076
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
ClF3 Chlorine trifluoride rFCl 1.697 1.769 0.073
OClO Chlorine dioxide rClO 1.470 1.542 0.072
HOCl hypochlorous acid rClO 1.697 1.760 0.062
HSSSH trisulfane rSS 2.053 2.113 0.060
HSSSH trisulfane rSS 2.053 2.113 0.060
HSSSH trisulfane rSS 2.054 2.113 0.059
HSSSH trisulfane rSS 2.054 2.113 0.059
SO Sulfur monoxide rSO 1.481 1.536 0.055
SO Sulfur monoxide rSO 1.481 1.536 0.055
NCl nitrogen monochloride rNCl 1.611 1.665 0.054
S2N2 Disulfur dinitride rNS 1.642 1.694 0.052
H2S2 Disulfane rSS 2.056 2.107 0.051
H2S2 Disulfane rSS 2.056 2.107 0.051
21 molecules.