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

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 1.427 0.328
C4H6 1-Methylcyclopropene rCH 1.085 4.228 3.143
C4H6 1-Methylcyclopropene rCH 1.087 3.438 2.351
C4H6 1-Methylcyclopropene rCC 1.476 2.273 0.797
C4H6 1-Methylcyclopropene rCH 1.087 1.833 0.746
C4H6 1-Methylcyclopropene rCH 1.098 1.783 0.685
C4H6 1-Methylcyclopropene rCH 1.098 1.763 0.665
C4H6 1-Methylcyclopropene rCH 1.070 1.521 0.451
C4H6 1-Methylcyclopropene rCC 1.515 1.096 -0.419
C4H6 1-Methylcyclopropene rCC 1.300 1.520 0.220
He2+ helium diatomic cation rHeHe 1.081 1.184 0.103
N2O4 Dinitrogen tetroxide rNN 1.782 1.917 0.135
Ar2 Argon diatomic rArAr 3.758 6.234 2.476
15 molecules.