return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Geometry > Bad Calculations > Bad Calculated Bond Lengths OR Resources > Bad Calculations > Geometry > Bad Calculated Bond Lengths

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 wB97X-D/6-31G(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.420 0.345
C4H10O Methyl propyl ether rCC 1.530 1.095 -0.435
C4H10O Methyl propyl ether rCH 1.099 1.397 0.298
CaO Calcium monoxide rOCa 1.822 1.943 0.121
C4H6 1-Methylcyclopropene rCH 1.085 4.202 3.117
C4H6 1-Methylcyclopropene rCH 1.087 3.414 2.327
C4H6 1-Methylcyclopropene rCC 1.476 2.259 0.783
C4H6 1-Methylcyclopropene rCH 1.087 1.826 0.739
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.098 1.760 0.662
C4H6 1-Methylcyclopropene rCH 1.070 1.506 0.436
C4H6 1-Methylcyclopropene rCC 1.515 1.093 -0.422
C4H6 1-Methylcyclopropene rCC 1.300 1.506 0.206
CH3SO2NH2 methanesulfonamide rCN 1.207 1.660 0.453
GaP Gallium monophosphide rPGa 2.450 2.228 -0.222
SiP Silicon monophosphide rSiP 2.078 1.970 -0.107
Ar2 Argon diatomic rArAr 3.758 4.003 0.245
Ar2+ Argon diatomic cation rArAr 2.320 2.488 0.168
CaC Calcium monocarbide rCCa 2.302 2.172 -0.129
19 molecules.