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IV.A.4.b.

Tautomer energy comparison

using model chemistry: CCSD(T)/6-31G*

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 4 7 allene propyne -3
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 49 51 1,2-Butadiene 1,3-Butadiene -2
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 38 51 1,2-Butadiene 1,3-Butadiene -13
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 50 49 Cyclobutene 1,3-Butadiene 0
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 38 49 Cyclobutene 1,3-Butadiene -11
C4H8 sketch of cyclobutane sketch of 1-Butene 25 33 cyclobutane 1-Butene -7