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IV.A.4.b.

Tautomer energy comparison

using model chemistry: B1B95/CEP-31G

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -12 7 allene propyne -18
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 55 51 1,2-Butadiene 1,3-Butadiene 4
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -26 -3 1,2-Butadiene 1-Butyne -23
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne -4 17 1,2-Butadiene 2-Butyne -21
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 33 49 Cyclobutene 1,3-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 76 82 1-Methylcyclopropene 1,2-Butadiene -6
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -58 -42 Methylenecyclopropane 1-Methylcyclopropene -16
C3H6O sketch of Oxetane sketch of Propanal 84 110 Oxetane Propanal -26
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -23 -29 2-Propenoic acid β–Propiolactone 6
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -3 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 1
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -39 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -14
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -73 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene -8
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 57 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- 5
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -3 -29 Butanal Furan, tetrahydro- 26
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 12 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 7
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 15 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -14
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 7 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 4