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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 B3LYPultrafine/6-31G(2df,p)

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.422 0.347
C4H10O Methyl propyl ether rCC 1.530 1.096 -0.434
C4H10O Methyl propyl ether rCH 1.099 1.405 0.306
CaO Calcium monoxide rOCa 1.822 1.962 0.140
C4H6 1-Methylcyclopropene rCH 1.085 4.210 3.125
C4H6 1-Methylcyclopropene rCH 1.087 3.420 2.333
C4H6 1-Methylcyclopropene rCC 1.476 2.261 0.785
C4H6 1-Methylcyclopropene rCH 1.087 1.824 0.737
C4H6 1-Methylcyclopropene rCH 1.098 1.778 0.680
C4H6 1-Methylcyclopropene rCH 1.098 1.759 0.661
C4H6 1-Methylcyclopropene rCH 1.070 1.509 0.439
C4H6 1-Methylcyclopropene rCC 1.515 1.094 -0.421
C4H6 1-Methylcyclopropene rCC 1.300 1.506 0.206
Ar2 Argon diatomic rArAr 3.758 4.106 0.348
CaS Calcium sulfide rSCa 2.318 2.436 0.118
15 molecules.