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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/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.015 -0.379
NH3NH3 Ammonia Dimer rCC 1.389 1.016 -0.373
HNCS Isothiocyanic acid rCN 1.207 1.577 0.370
HNCS Isothiocyanic acid rCS 1.567 1.211 -0.355
CaBr Calcium monobromide rCaBr 2.594 2.731 0.137
CaOH Calcium monohydroxide rOCa 1.976 2.113 0.137
CaC Calcium monocarbide rCCa 2.302 2.434 0.133
7 molecules.