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IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2FC/LANL2DZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 33 7 allene propyne 26
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 52 51 1,2-Butadiene 1,3-Butadiene 1
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 24 -3 1,2-Butadiene 1-Butyne 27
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 41 17 1,2-Butadiene 2-Butyne 24
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 76 49 Cyclobutene 1,3-Butadiene 27
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 108 82 1-Methylcyclopropene 1,2-Butadiene 26
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -51 -42 Methylenecyclopropane 1-Methylcyclopropene -10
C3H6O sketch of Oxetane sketch of Propanal 132 110 Oxetane Propanal 22
C4H8 sketch of cyclobutane sketch of 1-Butene 44 33 cyclobutane 1-Butene 11
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -66 -29 2-Propenoic acid β–Propiolactone -37
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -9 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -5
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -25 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -0
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -63 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 1
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 52 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- 0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -45 -29 Butanal Furan, tetrahydro- -15
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- 48 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 19
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 5 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 3