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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=FULL/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 1.407 0.332
C4H10O Methyl propyl ether rCC 1.530 1.089 -0.441
C4H10O Methyl propyl ether rCH 1.099 1.404 0.305
C4H6 1-Methylcyclopropene rCH 1.085 4.202 3.117
C4H6 1-Methylcyclopropene rCH 1.087 3.398 2.311
C4H6 1-Methylcyclopropene rCC 1.476 2.247 0.771
C4H6 1-Methylcyclopropene rCH 1.087 1.824 0.737
C4H6 1-Methylcyclopropene rCH 1.098 1.769 0.671
C4H6 1-Methylcyclopropene rCH 1.098 1.752 0.654
C4H6 1-Methylcyclopropene rCH 1.070 1.503 0.433
C4H6 1-Methylcyclopropene rCC 1.515 1.086 -0.429
C4H6 1-Methylcyclopropene rCC 1.300 1.505 0.205
S4 Sulfur tetramer rSS 2.155 2.603 0.448
13 molecules.