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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 CCSD/6-31+G**

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
C3H3NO Isoxazole rCH 1.075 1.430 0.355
C4H10O Methyl propyl ether rCC 1.530 1.093 -0.437
C4H10O Methyl propyl ether rCH 1.099 1.418 0.319
C4H6 1-Methylcyclopropene rCH 1.085 4.217 3.132
C4H6 1-Methylcyclopropene rCH 1.087 3.427 2.340
C4H6 1-Methylcyclopropene rCC 1.476 2.261 0.785
C4H6 1-Methylcyclopropene rCH 1.087 1.822 0.735
C4H6 1-Methylcyclopropene rCH 1.098 1.775 0.677
C4H6 1-Methylcyclopropene rCH 1.098 1.762 0.664
C4H6 1-Methylcyclopropene rCH 1.070 1.511 0.441
C4H6 1-Methylcyclopropene rCC 1.515 1.089 -0.426
C4H6 1-Methylcyclopropene rCC 1.300 1.514 0.214
CaBr Calcium monobromide rCaBr 2.594 2.731 0.137
CaOH Calcium monohydroxide rOCa 1.976 2.113 0.137
Ar2 Argon diatomic rArAr 3.758 4.084 0.326
CaC Calcium monocarbide rCCa 2.302 2.434 0.133
16 molecules.