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IV.A.4.b.

Tautomer energy comparison

using model chemistry: HF/CEP-121G

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 10 7 allene propyne 3
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 1 -3 1,2-Butadiene 1-Butyne 4
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 42 51 1,2-Butadiene 1,3-Butadiene -10
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 2-Butyne 27 17 1,2-Butadiene 2-Butyne 10
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 62 49 Cyclobutene 1,3-Butadiene 13
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 123 82 1-Methylcyclopropene 1,2-Butadiene 41
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 75 49 Cyclobutene 1,3-Butadiene 26
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -70 -42 Methylenecyclopropane 1-Methylcyclopropene -29
C3H6O sketch of Oxetane sketch of Propanal 109 110 Oxetane Propanal -1
C4H8 sketch of cyclobutane sketch of 1-Butene 37 33 cyclobutane 1-Butene 5
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -78 -29 2-Propenoic acid β–Propiolactone -50
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -14 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -10
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -28 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -3
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -70 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene -6
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 54 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- 2
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -16 -29 Butanal Furan, tetrahydro- 13
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 6 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 1
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 50 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 21
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene -2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -5