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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 MP4=FULL/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
HNCS Isothiocyanic acid rCN 1.207 1.574 0.367
HNCS Isothiocyanic acid rCS 1.567 1.215 -0.351
FSN Thiazyl fluoride rFS 1.643 1.697 0.054
C3H5 Allyl radical rCC 1.428 1.377 -0.051
4 molecules.