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

Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C5H8 1,4-Pentadiene rCH 1.110 5.592 4.482
C5H8 1,4-Pentadiene rCC 1.511 4.754 3.243
N2O3 Dinitrogen trioxide rNO 1.142 3.543 2.401
C5H8 1,4-Pentadiene rCC 1.339 3.556 2.217
N2O3 Dinitrogen trioxide rNO 1.202 2.616 1.414
CH3CH2SH ethanethiol rCH 1.095 1.837 0.742
N2O3 Dinitrogen trioxide rNN 1.864 1.143 -0.721
N2O3 Dinitrogen trioxide rNO 1.217 1.936 0.719
CH3CH2SH ethanethiol rCH 1.089 1.524 0.435
CH3CH2SH ethanethiol rCH 1.092 1.524 0.432
Mg2 Magnesium diatomic rMgMg 3.891 3.492 -0.398
Mg2 Magnesium diatomic rMgMg 3.891 3.492 -0.398
CH3CH2SH ethanethiol rCC 1.528 1.837 0.309
CH3CH2SH ethanethiol rCS 1.820 1.524 -0.296
Al2 Aluminum diatomic rAlAl 2.701 2.489 -0.212
Al2 Aluminum diatomic rAlAl 2.701 2.489 -0.212
ClNO2 Nitryl chloride rNCl 1.840 1.925 0.085
ClFO3 Perchloryl fluoride rFCl 1.598 1.679 0.081
N2O4 Dinitrogen tetroxide rNN 1.782 1.862 0.080
CH2ClCHCl2 1,1,2-trichloroethane rCC 1.580 1.519 -0.061
BHCl2 Borane, dichloro- rBH 1.130 1.191 0.061
CH3CHNOH Acetaldoxime rCC 1.550 1.491 -0.059
HCO Formyl radical rCH 1.080 1.135 0.055
HCO Formyl radical rCH 1.080 1.135 0.055
Li2 Lithium diatomic rLiLi 2.673 2.728 0.055
CH3NO3 Methyl nitrate rNO 1.402 1.456 0.054
CH3O Methoxy radical rCO 1.405 1.352 -0.053
HN3 hydrogen azide rNH 0.975 1.026 0.051
MgOH magnesium hydroxide rMgO 1.767 1.818 0.051
MgOH magnesium hydroxide rMgO 1.767 1.818 0.051
BrF3 Bromine trifluoride rFBr 1.721 1.772 0.051
S2Cl2 Disulfur dichloride rSCl 2.057 2.108 0.051
HPO HPO rPH 1.433 1.483 0.050
33 molecules.