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IV.A.4.b.

Tautomer energy comparison

using model chemistry: CCD/6-31G*

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 6 7 allene propyne -1
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 48 51 1,2-Butadiene 1,3-Butadiene -4
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -4 -3 1,2-Butadiene 1-Butyne -1
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 19 17 1,2-Butadiene 2-Butyne 2
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 45 49 Cyclobutene 1,3-Butadiene -4
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 73 82 1-Methylcyclopropene 1,2-Butadiene -9
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -45 -42 Methylenecyclopropane 1-Methylcyclopropene -4
C3H6O sketch of Oxetane sketch of Propanal 111 110 Oxetane Propanal 1
C4H8 sketch of cyclobutane sketch of 1-Butene 21 33 cyclobutane 1-Butene -11
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 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -61 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 3
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -31 -29 Butanal Furan, tetrahydro- -2
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 8 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 3
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 21 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -8