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Tautomer energy comparison

using model chemistry: HF/daug-cc-pVTZ

17 10 12 10 46
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 1,2-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 -70 -49 Cyclobutene 1,3-Butadiene -21
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene -90 -82 1-Methylcyclopropene 1,2-Butadiene -8
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene 49 42 Methylenecyclopropane 1-Methylcyclopropene 7
C3H6O sketch of Oxetane sketch of Propanal -122 -110 Oxetane Propanal -12
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone 54 29 2-Propenoic acid β–Propiolactone 25
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 6 4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 2
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene 27 25 1,3-Pentadiene, (E)- 1,4-Pentadiene 1
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene 68 64 1,3-Pentadiene, (E)- 1,2-Pentadiene 3
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- 0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- 43 29 Butanal Furan, tetrahydro- 13
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- -39 -29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -10
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 7 -3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 9