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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 MP2/daug-cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.412 0.337
C4H6 1-Methylcyclopropene rCH 1.085 4.210 3.125
C4H6 1-Methylcyclopropene rCH 1.087 3.409 2.322
C4H6 1-Methylcyclopropene rCC 1.476 2.252 0.776
C4H6 1-Methylcyclopropene rCH 1.087 1.827 0.740
C4H6 1-Methylcyclopropene rCH 1.098 1.773 0.675
C4H6 1-Methylcyclopropene rCH 1.098 1.756 0.658
C4H6 1-Methylcyclopropene rCH 1.070 1.509 0.439
C4H6 1-Methylcyclopropene rCC 1.515 1.087 -0.428
C4H6 1-Methylcyclopropene rCC 1.300 1.511 0.211
S4 Sulfur tetramer rSS 2.155 2.608 0.453
11 molecules.