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IV.A.4.b.

Tautomer energy comparison

using model chemistry: QCISD/6-31G**

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 4 7 allene propyne -3
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 37 49 Cyclobutene 1,3-Butadiene -12
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 49 51 1,2-Butadiene 1,3-Butadiene -2
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 38 51 1,2-Butadiene 1,3-Butadiene -13
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -5 -3 1,2-Butadiene 1-Butyne -2
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 76 82 1-Methylcyclopropene 1,2-Butadiene -7
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -45 -42 Methylenecyclopropane 1-Methylcyclopropene -4
C3H6O sketch of Oxetane sketch of Propanal 116 110 Oxetane Propanal 6
C4H8 sketch of cyclobutane sketch of 1-Butene 24 33 cyclobutane 1-Butene -9
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -0 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 4
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -62 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 3
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -27 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -2
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 48 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -4
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 7 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 2
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 24 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -5