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IV.A.4.b.

Tautomer energy comparison

using model chemistry: HF/3-21G

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 5
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 44 51 1,2-Butadiene 1,3-Butadiene -8
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 33 51 1,2-Butadiene 1,3-Butadiene -19
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 5 -3 1,2-Butadiene 1-Butyne 8
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 30 17 1,2-Butadiene 2-Butyne 13
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 78 49 Cyclobutene 1,3-Butadiene 29
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 67 49 Cyclobutene 1,3-Butadiene 18
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 136 82 1-Methylcyclopropene 1,2-Butadiene 53
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -72 -42 Methylenecyclopropane 1-Methylcyclopropene -30
C3H6O sketch of Oxetane sketch of Propanal 108 110 Oxetane Propanal -2
C4H8 sketch of cyclobutane sketch of 1-Butene 36 33 cyclobutane 1-Butene 3
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -62 -29 2-Propenoic acid β–Propiolactone -33
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -12 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -8
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -25 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene 1
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -56 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 8
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -5 -29 Butanal Furan, tetrahydro- 25
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 4 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- -1
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 53 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 24
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene -1 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -4