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IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2=FULL/6-31G**

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 20 7 allene propyne 13
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 49 51 1,2-Butadiene 1,3-Butadiene -2
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 38 51 1,2-Butadiene 1,3-Butadiene -13
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 10 -3 1,2-Butadiene 1-Butyne 13
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 27 49 Cyclobutene 1,3-Butadiene -23
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 38 49 Cyclobutene 1,3-Butadiene -12
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 59 82 1-Methylcyclopropene 1,2-Butadiene -23
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -38 -42 Methylenecyclopropane 1-Methylcyclopropene 3
C4H8 sketch of cyclobutane sketch of 1-Butene 16 33 cyclobutane 1-Butene -17
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -29 -29 2-Propenoic acid β–Propiolactone 0
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 3 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 7
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 -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- 48 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -4
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -34 -29 Butanal Furan, tetrahydro- -4
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 8 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 3
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 12 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -17