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IV.A.4.b.

Tautomer energy comparison

using model chemistry: QCISD/6-31+G**

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 2 7 allene propyne -4
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 56 49 Cyclobutene 1,3-Butadiene 6
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 45 49 Cyclobutene 1,3-Butadiene -5
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 41 51 1,2-Butadiene 1,3-Butadiene -10
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -6 -3 1,2-Butadiene 1-Butyne -3
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 13 17 1,2-Butadiene 2-Butyne -4
C3H6O sketch of Oxetane sketch of Propanal 114 110 Oxetane Propanal 4
C4H8 sketch of cyclobutane sketch of 1-Butene 30 33 cyclobutane 1-Butene -2
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -24 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene 1
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 51 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -1