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 B1B95/daug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.413 0.338
C4H6 1-Methylcyclopropene rCH 1.085 4.189 3.104
C4H6 1-Methylcyclopropene rCH 1.087 3.395 2.308
C4H6 1-Methylcyclopropene rCC 1.476 2.245 0.769
C4H6 1-Methylcyclopropene rCH 1.087 1.819 0.732
C4H6 1-Methylcyclopropene rCH 1.098 1.770 0.672
C4H6 1-Methylcyclopropene rCH 1.098 1.750 0.652
C4H6 1-Methylcyclopropene rCC 1.515 1.088 -0.427
C4H6 1-Methylcyclopropene rCH 1.070 1.497 0.427
C4H6 1-Methylcyclopropene rCC 1.300 1.496 0.196
SiP Silicon monophosphide rSiP 2.078 1.974 -0.103
Ar2 Argon diatomic rArAr 3.758 4.047 0.289
12 molecules.