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IV.A.4.b.

Tautomer energy comparison

using model chemistry: LSDA/3-21G

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -10 7 allene propyne -17
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 34 51 1,2-Butadiene 1,3-Butadiene -17
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 21 51 1,2-Butadiene 1,3-Butadiene -30
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -22 -3 1,2-Butadiene 1-Butyne -19
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 9 17 1,2-Butadiene 2-Butyne -8
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 30 49 Cyclobutene 1,3-Butadiene -19
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 17 49 Cyclobutene 1,3-Butadiene -32
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 96 82 1-Methylcyclopropene 1,2-Butadiene 14
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -61 -42 Methylenecyclopropane 1-Methylcyclopropene -20
C3H6O sketch of Oxetane sketch of Propanal 95 110 Oxetane Propanal -16
C4H8 sketch of cyclobutane sketch of 1-Butene -4 33 cyclobutane 1-Butene -37
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -0 -29 2-Propenoic acid β–Propiolactone 29
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -3 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 2
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -37 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -12
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -49 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 16
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 37 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -14
C4H8O sketch of Butanal sketch of Furan, tetrahydro- 14 -29 Butanal Furan, tetrahydro- 44
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- 21 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -8
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 4 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 1