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IV.A.4.b.

Tautomer energy comparison

using model chemistry: HF/CEP-31G

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 -8
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 71 51 1,2-Butadiene 1,3-Butadiene 20
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 55 51 1,2-Butadiene 1,3-Butadiene 3
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -11 -3 1,2-Butadiene 1-Butyne -8
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 6 17 1,2-Butadiene 2-Butyne -10
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 71 49 Cyclobutene 1,3-Butadiene 22
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 55 49 Cyclobutene 1,3-Butadiene 6
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 112 82 1-Methylcyclopropene 1,2-Butadiene 30
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -71 -42 Methylenecyclopropane 1-Methylcyclopropene -29
C3H6O sketch of Oxetane sketch of Propanal 107 110 Oxetane Propanal -4
C4H8 sketch of cyclobutane sketch of 1-Butene 30 33 cyclobutane 1-Butene -2
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -73 -29 2-Propenoic acid β–Propiolactone -44
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -12 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -8
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -31 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -5
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -85 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene -21
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 69 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- 17
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -14 -29 Butanal Furan, tetrahydro- 15
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 5 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- -0
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 45 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 16
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -1