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IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2/3-21G

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 37 7 allene propyne 30
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 44 51 1,2-Butadiene 1,3-Butadiene -7
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 35 51 1,2-Butadiene 1,3-Butadiene -16
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 29 -3 1,2-Butadiene 1-Butyne 33
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 47 17 1,2-Butadiene 2-Butyne 30
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 72 49 Cyclobutene 1,3-Butadiene 22
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 63 49 Cyclobutene 1,3-Butadiene 14
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 117 82 1-Methylcyclopropene 1,2-Butadiene 35
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -55 -42 Methylenecyclopropane 1-Methylcyclopropene -13
C3H6O sketch of Oxetane sketch of Propanal 136 110 Oxetane Propanal 25
C4H8 sketch of cyclobutane sketch of 1-Butene 38 33 cyclobutane 1-Butene 5
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -39 -29 2-Propenoic acid β–Propiolactone -11
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -7 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -3
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -17 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene 8
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -48 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 16
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -38 -29 Butanal Furan, tetrahydro- -8
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- 52 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 23
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 3 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 0