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IV.A.4.b.

Tautomer energy comparison

using model chemistry: CBS-Q

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -3 7 allene propyne -10
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 27 17 1,2-Butadiene 2-Butyne 10
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 39 51 1,2-Butadiene 1,3-Butadiene -12
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 26 51 1,2-Butadiene 1,3-Butadiene -25
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -10 -3 1,2-Butadiene 1-Butyne -7
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 58 49 Cyclobutene 1,3-Butadiene 9
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 87 82 1-Methylcyclopropene 1,2-Butadiene 5
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -44 -42 Methylenecyclopropane 1-Methylcyclopropene -3
C3H6O sketch of Oxetane sketch of Propanal 118 110 Oxetane Propanal 8
C4H8 sketch of cyclobutane sketch of 1-Butene 38 33 cyclobutane 1-Butene 5
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -41 -29 2-Propenoic acid β–Propiolactone -12
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 0 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 5
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -33 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -7
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -33 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 31
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 45 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -7
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -42 -29 Butanal Furan, tetrahydro- -13
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 13 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 8
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 26 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -3