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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/6-311G*

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HCO Formyl radical rCO 1.198 2.034 0.836
HNCS Isothiocyanic acid rCN 1.207 1.578 0.371
HNCS Isothiocyanic acid rCS 1.567 1.204 -0.363
MgOH magnesium hydroxide rOH 0.940 2.703 1.763
HPO HPO rPH 1.433 2.344 0.911
Mg2 Magnesium diatomic rMgMg 3.891 5.175 1.285
Al2 Aluminum diatomic rAlAl 2.701 2.285 -0.416
7 molecules.