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IV.A.4.b.

Tautomer energy comparison

using model chemistry: B3LYP/STO-3G

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 20 7 allene propyne 14
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 38 51 1,2-Butadiene 1,3-Butadiene -13
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 29 51 1,2-Butadiene 1,3-Butadiene -22
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 6 -3 1,2-Butadiene 1-Butyne 9
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 38 17 1,2-Butadiene 2-Butyne 21
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene -18 49 Cyclobutene 1,3-Butadiene -67
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene -26 49 Cyclobutene 1,3-Butadiene -76
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 58 82 1-Methylcyclopropene 1,2-Butadiene -24
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -49 -42 Methylenecyclopropane 1-Methylcyclopropene -7
C3H6O sketch of Oxetane sketch of Propanal 12 110 Oxetane Propanal -98
C4H8 sketch of cyclobutane sketch of 1-Butene -55 33 cyclobutane 1-Butene -87
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone 101 -29 2-Propenoic acid β–Propiolactone 130
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 17 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 21
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -34 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -9
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -52 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 12
C4H8O sketch of Butanal sketch of Furan, tetrahydro- 71 -29 Butanal Furan, tetrahydro- 100
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- 3 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -26
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 6 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 4