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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 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
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
N2O3 Dinitrogen trioxide rNN 1.864 1.130 -0.734
N2O3 Dinitrogen trioxide rNO 1.217 1.869 0.652
CH3CH2SH ethanethiol rCH 1.089 1.523 0.434
CH3CH2SH ethanethiol rCH 1.092 1.523 0.431
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
CH3CH2SH ethanethiol rCS 1.820 1.523 -0.297
Al2 Aluminum diatomic rAlAl 2.701 2.502 -0.199
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
CH3CHClCH2CH3 Butane, 2-chloro- rCCl 1.781 1.833 0.052
19 molecules.