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IV.A.4.b.

Tautomer energy comparison

using model chemistry: B1B95/cc-pV(T+d)Z

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -7 7 allene propyne -14
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 39 49 Cyclobutene 1,3-Butadiene -10
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-Butyne -19 -3 1,2-Butadiene 1-Butyne -16
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 11 17 1,2-Butadiene 2-Butyne -6
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 67 82 1-Methylcyclopropene 1,2-Butadiene -15
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -46 -42 Methylenecyclopropane 1-Methylcyclopropene -5
C3H6O sketch of Oxetane sketch of Propanal 96 110 Oxetane Propanal -14
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -25 -29 2-Propenoic acid β–Propiolactone 4
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -35 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -9
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -57 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 7
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 42 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -10
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -24 -29 Butanal Furan, tetrahydro- 5
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 13 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -16
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 4 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 1