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IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2=FULL/3-21G

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 37 7 allene propyne 30
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 44 51 1,2-Butadiene 1,3-Butadiene -8
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 35 51 1,2-Butadiene 1,3-Butadiene -16
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 29 -3 1,2-Butadiene 1-Butyne 32
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 47 17 1,2-Butadiene 2-Butyne 30
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 63 49 Cyclobutene 1,3-Butadiene 14
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 72 49 Cyclobutene 1,3-Butadiene 22
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 117 82 1-Methylcyclopropene 1,2-Butadiene 35
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -55 -42 Methylenecyclopropane 1-Methylcyclopropene -13
C3H6O sketch of Oxetane sketch of Propanal 135 110 Oxetane Propanal 25
C4H8 sketch of cyclobutane sketch of 1-Butene 38 33 cyclobutane 1-Butene 5
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 3 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 0