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IV.A.4.b.

Tautomer energy comparison

using model chemistry: BLYP/STO-3G

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 9 7 allene propyne 3
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 39 51 1,2-Butadiene 1,3-Butadiene -12
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 30 51 1,2-Butadiene 1,3-Butadiene -21
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -5 -3 1,2-Butadiene 1-Butyne -2
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 27 17 1,2-Butadiene 2-Butyne 10
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene -3 49 Cyclobutene 1,3-Butadiene -53
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene -12 49 Cyclobutene 1,3-Butadiene -62
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 67 82 1-Methylcyclopropene 1,2-Butadiene -15
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -47 -42 Methylenecyclopropane 1-Methylcyclopropene -5
C3H6O sketch of Oxetane sketch of Propanal 24 110 Oxetane Propanal -86
C4H8 sketch of cyclobutane sketch of 1-Butene -41 33 cyclobutane 1-Butene -73
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone 96 -29 2-Propenoic acid β–Propiolactone 125
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 21 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 25
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -36 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -11
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -54 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 11
C4H8O sketch of Butanal sketch of Furan, tetrahydro- 54 -29 Butanal Furan, tetrahydro- 83
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 13 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 8
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 14 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -15
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 8 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 6