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IV.D.7. (XVIII.A.2.)

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 B3LYP/6-311+G(3df,2p)

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C5H8 1,4-Pentadiene rCH 1.110 5.573 4.463
C5H8 1,4-Pentadiene rCC 1.511 4.742 3.231
N2O3 Dinitrogen trioxide rNO 1.142 3.470 2.328
C5H8 1,4-Pentadiene rCC 1.339 3.551 2.212
N2O3 Dinitrogen trioxide rNO 1.202 2.567 1.365
N2O3 Dinitrogen trioxide rNN 1.864 1.130 -0.734
N2O3 Dinitrogen trioxide rNO 1.217 1.869 0.652
Al2 Aluminum diatomic rAlAl 2.701 2.502 -0.199
Si2 Silicon diatomic rSiSi 2.246 2.159 -0.087
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.516 -0.064
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
CH2SHCH2SH 1,2-Ethanedithiol rSH 1.400 1.342 -0.058
PCl5 Phosphorus pentachloride rPCl 2.214 2.157 -0.057
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.833 0.052
14 molecules.