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IV.A.4.b.

Tautomer energy comparison

using model chemistry: HF/6-311+G(3df,2p)

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 6 7 allene propyne -1
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 89 82 1-Methylcyclopropene 1,2-Butadiene 7
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -48 -42 Methylenecyclopropane 1-Methylcyclopropene -7
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 53 51 1,2-Butadiene 1,3-Butadiene 2
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -2 -3 1,2-Butadiene 1-Butyne 1
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 23 17 1,2-Butadiene 2-Butyne 6
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 69 49 Cyclobutene 1,3-Butadiene 20
C3H6O sketch of Oxetane sketch of Propanal 123 110 Oxetane Propanal 13
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -52 -29 2-Propenoic acid β–Propiolactone -24
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -5 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -1
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -67 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene -3
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -26 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -1
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 51 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -1
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -43 -29 Butanal Furan, tetrahydro- -14
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- 38 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 9
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene -6 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -9