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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 B2PLYP/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 1.418 0.343
C4H10O Methyl propyl ether rCC 1.530 1.090 -0.440
C4H10O Methyl propyl ether rCH 1.099 1.409 0.310
C4H6 1-Methylcyclopropene rCH 1.085 4.202 3.117
C4H6 1-Methylcyclopropene rCH 1.087 3.412 2.325
C4H6 1-Methylcyclopropene rCC 1.476 2.254 0.778
C4H6 1-Methylcyclopropene rCH 1.087 1.822 0.735
C4H6 1-Methylcyclopropene rCH 1.098 1.771 0.673
C4H6 1-Methylcyclopropene rCH 1.098 1.754 0.656
C4H6 1-Methylcyclopropene rCH 1.070 1.507 0.437
C4H6 1-Methylcyclopropene rCC 1.515 1.088 -0.427
C4H6 1-Methylcyclopropene rCC 1.300 1.509 0.209
Ar2 Argon diatomic rArAr 3.758 4.092 0.334
S4 Sulfur tetramer rSS 2.155 2.595 0.440
14 molecules.