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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 CISD/cc-pVTZ

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
CH2CHCH3 Propene rCC 1.353 1.836 0.483
CH2CHCH3 Propene rCC 1.488 1.077 -0.411
Na2 Sodium diatomic rNaNa 3.079 3.178 0.099
Si2 Silicon diatomic rSiSi 2.246 2.158 -0.088
C3H5 Allyl radical rCC 1.428 1.377 -0.051
5 molecules.