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IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2/TZVP

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 22 7 allene propyne 16
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 1,3-Butadiene 52 51 1,2-Butadiene 1,3-Butadiene 1
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 11 -3 1,2-Butadiene 1-Butyne 14
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 33 17 1,2-Butadiene 2-Butyne 16
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 50 49 Cyclobutene 1,3-Butadiene 0
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 38 49 Cyclobutene 1,3-Butadiene -11
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 -41 -42 Methylenecyclopropane 1-Methylcyclopropene 1
C3H6O sketch of Oxetane sketch of Propanal 122 110 Oxetane Propanal 11
C4H8 sketch of cyclobutane sketch of 1-Butene 25 33 cyclobutane 1-Butene -8
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -40 -29 2-Propenoic acid β–Propiolactone -11
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 3 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 8
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -27 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -1
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -63 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 1
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 52 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- 0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -37 -29 Butanal Furan, tetrahydro- -8
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- 18 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -11
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 6 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 3