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IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2=FULL/cc-pVDZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 18 7 allene propyne 12
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 52 51 1,2-Butadiene 1,3-Butadiene 1
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 40 51 1,2-Butadiene 1,3-Butadiene -12
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 9 -3 1,2-Butadiene 1-Butyne 12
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 31 17 1,2-Butadiene 2-Butyne 14
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 40 49 Cyclobutene 1,3-Butadiene -9
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 28 49 Cyclobutene 1,3-Butadiene -21
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 64 82 1-Methylcyclopropene 1,2-Butadiene -18
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -40 -42 Methylenecyclopropane 1-Methylcyclopropene 2
C3H6O sketch of Oxetane sketch of Propanal 127 110 Oxetane Propanal 17
C4H8 sketch of cyclobutane sketch of 1-Butene 18 33 cyclobutane 1-Butene -15
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 5 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 2