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IV.A.4.b.

Tautomer energy comparison

using model chemistry: B2PLYP/6-31+G**

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -1 7 allene propyne -7
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 48 51 1,2-Butadiene 1,3-Butadiene -3
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -11 -3 1,2-Butadiene 1-Butyne -8
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 14 17 1,2-Butadiene 2-Butyne -3
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 57 49 Cyclobutene 1,3-Butadiene 8
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 81 82 1-Methylcyclopropene 1,2-Butadiene -1
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -47 -42 Methylenecyclopropane 1-Methylcyclopropene -5
C3H6O sketch of Oxetane sketch of Propanal 116 110 Oxetane Propanal 6
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -41 -29 2-Propenoic acid β–Propiolactone -12
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 1 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 6
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -31 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -6
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -64 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 1
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 47 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -5
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- 8 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 3
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 28 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -1
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 3 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 0