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IV.A.4.b.

Tautomer energy comparison

using model chemistry: B3PW91/3-21G

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -5 7 allene propyne -11
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 37 51 1,2-Butadiene 1,3-Butadiene -14
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 24 51 1,2-Butadiene 1,3-Butadiene -27
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -14 -3 1,2-Butadiene 1-Butyne -11
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 13 17 1,2-Butadiene 2-Butyne -4
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 48 49 Cyclobutene 1,3-Butadiene -1
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 35 49 Cyclobutene 1,3-Butadiene -14
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 108 82 1-Methylcyclopropene 1,2-Butadiene 26
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -62 -42 Methylenecyclopropane 1-Methylcyclopropene -20
C3H6O sketch of Oxetane sketch of Propanal 103 110 Oxetane Propanal -7
C4H8 sketch of cyclobutane sketch of 1-Butene 12 33 cyclobutane 1-Butene -21
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -16 -29 2-Propenoic acid β–Propiolactone 12
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -6 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -2
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -32 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -7
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -52 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 12
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 35 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -16
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -6 -29 Butanal Furan, tetrahydro- 23
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 9 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 4
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 35 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 6
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -0