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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 8 7 allene propyne 1
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 48 49 Cyclobutene 1,3-Butadiene -2
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 47 51 1,2-Butadiene 1,3-Butadiene -4
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 19 17 1,2-Butadiene 2-Butyne 2
C3H6O sketch of Oxetane sketch of Propanal 119 110 Oxetane Propanal 9
C4H8 sketch of cyclobutane sketch of 1-Butene 24 33 cyclobutane 1-Butene -9
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 46 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -5