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IV.A.4.b.

Tautomer energy comparison

using model chemistry: BLYP/6-311G**

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -12 7 allene propyne -19
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 40 51 1,2-Butadiene 1,3-Butadiene -11
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 25 51 1,2-Butadiene 1,3-Butadiene -26
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -24 -3 1,2-Butadiene 1-Butyne -21
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 4 17 1,2-Butadiene 2-Butyne -12
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 72 49 Cyclobutene 1,3-Butadiene 23
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 57 49 Cyclobutene 1,3-Butadiene 8
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 96 82 1-Methylcyclopropene 1,2-Butadiene 14
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -46 -42 Methylenecyclopropane 1-Methylcyclopropene -4
C3H6O sketch of Oxetane sketch of Propanal 128 110 Oxetane Propanal 18
C4H8 sketch of cyclobutane sketch of 1-Butene 45 33 cyclobutane 1-Butene 12
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -46 -29 2-Propenoic acid β–Propiolactone -18
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 38 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -14
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -37 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -12
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -58 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 6
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 42 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 13
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 11 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 6
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -1