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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 BLYP/aug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.427 0.352
C4H10O Methyl propyl ether rCC 1.530 1.098 -0.432
C4H10O Methyl propyl ether rCH 1.099 1.430 0.331
C4H6 1-Methylcyclopropene rCH 1.085 4.227 3.142
C4H6 1-Methylcyclopropene rCH 1.087 3.437 2.350
C4H6 1-Methylcyclopropene rCC 1.476 2.273 0.797
C4H6 1-Methylcyclopropene rCH 1.087 1.834 0.747
C4H6 1-Methylcyclopropene rCH 1.098 1.784 0.686
C4H6 1-Methylcyclopropene rCH 1.098 1.763 0.665
C4H6 1-Methylcyclopropene rCH 1.070 1.520 0.450
C4H6 1-Methylcyclopropene rCC 1.515 1.096 -0.419
C4H6 1-Methylcyclopropene rCC 1.300 1.520 0.220
CH3SO2NH2 methanesulfonamide rCN 1.207 1.725 0.518
He2+ helium diatomic cation rHeHe 1.081 1.184 0.104
N2O4 Dinitrogen tetroxide rNN 1.782 1.917 0.135
GaP Gallium monophosphide rPGa 2.450 2.281 -0.169
ClOOCl Dichlorine dioxide rOCl 1.704 1.936 0.232
ClOOCl Dichlorine dioxide rOO 1.426 1.280 -0.146
Ar2+ Argon diatomic cation rArAr 2.320 2.628 0.308
FSN Thiazyl fluoride rFS 1.643 1.745 0.102
S4 Sulfur tetramer rSS 2.155 2.278 0.123
ClOF3 Chlorine trifluoride oxide rFCl 1.603 1.723 0.120
ClOF3 Chlorine trifluoride oxide rFCl 1.713 1.815 0.102
23 molecules.