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IV.A.4.b.

Tautomer energy comparison

using model chemistry: QCISD/3-21G

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 15 7 allene propyne 8
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 1,3-Butadiene 34 51 1,2-Butadiene 1,3-Butadiene -17
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 9 -3 1,2-Butadiene 1-Butyne 12
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 26 17 1,2-Butadiene 2-Butyne 9
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 77 49 Cyclobutene 1,3-Butadiene 28
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 68 49 Cyclobutene 1,3-Butadiene 19
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 131 82 1-Methylcyclopropene 1,2-Butadiene 49
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -62 -42 Methylenecyclopropane 1-Methylcyclopropene -20
C3H6O sketch of Oxetane sketch of Propanal 123 110 Oxetane Propanal 13
C4H8 sketch of cyclobutane sketch of 1-Butene 41 33 cyclobutane 1-Butene 9
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -8 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -3
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -30 -29 Butanal Furan, tetrahydro- -0
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 4 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- -1
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 59 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 30
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene -1 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -3