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IV.A.4.b.

Tautomer energy comparison

using model chemistry: BLYP/6-31G

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -17 7 allene propyne -24
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 1,3-Butadiene 43 51 1,2-Butadiene 1,3-Butadiene -8
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -30 -3 1,2-Butadiene 1-Butyne -27
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 2 17 1,2-Butadiene 2-Butyne -15
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 68 49 Cyclobutene 1,3-Butadiene 19
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 83 49 Cyclobutene 1,3-Butadiene 34
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 114 82 1-Methylcyclopropene 1,2-Butadiene 32
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -55 -42 Methylenecyclopropane 1-Methylcyclopropene -13
C3H6O sketch of Oxetane sketch of Propanal 126 110 Oxetane Propanal 16
C4H8 sketch of cyclobutane sketch of 1-Butene 47 33 cyclobutane 1-Butene 15
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -49 -29 2-Propenoic acid β–Propiolactone -20
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -8 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -3
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -41 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -16
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -62 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 2
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 42 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -10
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -46 -29 Butanal Furan, tetrahydro- -16
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- 53 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 24
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 3 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 0