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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)/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
H2ONH3 Water Ammonia Dimer rNH 2.983 1.999 -0.984
CaO Calcium monoxide rOCa 1.822 1.979 0.157
HNCS Isothiocyanic acid rCN 1.207 1.580 0.374
HNCS Isothiocyanic acid rCS 1.567 1.221 -0.346
CH3SO2NH2 methanesulfonamide rCN 1.207 1.691 0.484
HClO4 perchloric acid rOH 0.980 3.269 2.289
HClO4 perchloric acid rOCl 1.414 1.709 0.295
HClO4 perchloric acid rOCl 1.641 1.457 -0.184
CaH Calcium monohydride rCaH 2.003 2.125 0.123
CaCl calcium monochloride rClCa 2.437 2.569 0.132
CaS Calcium sulfide rSCa 2.318 2.533 0.215
11 molecules.