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IV.A.4.b.

Tautomer energy comparison

using model chemistry: HF/STO-3G

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 67 7 allene propyne 60
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 35 51 1,2-Butadiene 1,3-Butadiene -16
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 53 -3 1,2-Butadiene 1-Butyne 56
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 86 17 1,2-Butadiene 2-Butyne 69
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene -43 49 Cyclobutene 1,3-Butadiene -92
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene -50 49 Cyclobutene 1,3-Butadiene -99
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 42 82 1-Methylcyclopropene 1,2-Butadiene -40
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -48 -42 Methylenecyclopropane 1-Methylcyclopropene -6
C3H6O sketch of Oxetane sketch of Propanal -11 110 Oxetane Propanal -121
C4H8 sketch of cyclobutane sketch of 1-Butene -79 33 cyclobutane 1-Butene -111
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone 106 -29 2-Propenoic acid β–Propiolactone 134
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 7 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 11
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -26 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -1
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -47 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 18
C4H8O sketch of Butanal sketch of Furan, tetrahydro- 105 -29 Butanal Furan, tetrahydro- 134
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 10 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 5
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- -15 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -44
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -1