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IV.A.4.b.

Tautomer energy comparison

using model chemistry: B3PW91/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 13
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 28 51 1,2-Butadiene 1,3-Butadiene -23
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 5 -3 1,2-Butadiene 1-Butyne 8
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 39 17 1,2-Butadiene 2-Butyne 22
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene -30 49 Cyclobutene 1,3-Butadiene -79
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene -39 49 Cyclobutene 1,3-Butadiene -88
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 48 82 1-Methylcyclopropene 1,2-Butadiene -34
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -49 -42 Methylenecyclopropane 1-Methylcyclopropene -7
C3H6O sketch of Oxetane sketch of Propanal 10 110 Oxetane Propanal -100
C4H8 sketch of cyclobutane sketch of 1-Butene -65 33 cyclobutane 1-Butene -98
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone 110 -29 2-Propenoic acid β–Propiolactone 139
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 18 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 22
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
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 28 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -24
C4H8O sketch of Butanal sketch of Furan, tetrahydro- 73 -29 Butanal Furan, tetrahydro- 102
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 14 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 9
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- -8 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -37
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 6 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 4