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IV.A.4.b.

Tautomer energy comparison

using model chemistry: QCISD/6-311G*

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 9 7 allene propyne 2
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 46 51 1,2-Butadiene 1,3-Butadiene -5
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 -0 -3 1,2-Butadiene 1-Butyne 3
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 22 17 1,2-Butadiene 2-Butyne 5
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 48 49 Cyclobutene 1,3-Butadiene -1
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 37 49 Cyclobutene 1,3-Butadiene -12
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 80 82 1-Methylcyclopropene 1,2-Butadiene -2
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -46 -42 Methylenecyclopropane 1-Methylcyclopropene -4
C3H6O sketch of Oxetane sketch of Propanal 122 110 Oxetane Propanal 12
C4H8 sketch of cyclobutane sketch of 1-Butene 24 33 cyclobutane 1-Butene -9