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IV.A.4.b.

Tautomer energy comparison

using model chemistry: CID/6-31G*

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 7 7 allene propyne -0
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 31 49 Cyclobutene 1,3-Butadiene -19
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 42 49 Cyclobutene 1,3-Butadiene -7
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -46 -42 Methylenecyclopropane 1-Methylcyclopropene -4
C3H6O sketch of Oxetane sketch of Propanal 110 110 Oxetane Propanal -0
C4H8 sketch of cyclobutane sketch of 1-Butene 18 33 cyclobutane 1-Butene -15
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -24 -29 2-Propenoic acid β–Propiolactone 5
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -2 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 2
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -55 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 10
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -21 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene 4
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -28 -29 Butanal Furan, tetrahydro- 2
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 17 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -12
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 8 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 3
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene -2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -4