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IV.A.4.b.

Tautomer energy comparison

using model chemistry: BLYP/cc-pVDZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -17 7 allene propyne -24
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 28 51 1,2-Butadiene 1,3-Butadiene -23
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -29 -3 1,2-Butadiene 1-Butyne -26
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 1 17 1,2-Butadiene 2-Butyne -16
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 51 49 Cyclobutene 1,3-Butadiene 2
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 66 49 Cyclobutene 1,3-Butadiene 17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 92 82 1-Methylcyclopropene 1,2-Butadiene 10
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -47 -42 Methylenecyclopropane 1-Methylcyclopropene -5
C3H6O sketch of Oxetane sketch of Propanal 122 110 Oxetane Propanal 12
C4H8 sketch of cyclobutane sketch of 1-Butene 38 33 cyclobutane 1-Butene 6
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -39 -29 2-Propenoic acid β–Propiolactone -10
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 2 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 6
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 42 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -9
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -47 -29 Butanal Furan, tetrahydro- -18
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 12 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 6
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 39 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 10
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -1