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IV.A.4.b.

Tautomer energy comparison

using model chemistry: LSDA/cc-pVTZ

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 -22
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 12 49 Cyclobutene 1,3-Butadiene -38
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 26 49 Cyclobutene 1,3-Butadiene -23
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 65 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 37 51 1,2-Butadiene 1,3-Butadiene -14
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 23 51 1,2-Butadiene 1,3-Butadiene -28
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -28 -3 1,2-Butadiene 1-Butyne -25
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 5 17 1,2-Butadiene 2-Butyne -12
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -50 -42 Methylenecyclopropane 1-Methylcyclopropene -9
C3H6O sketch of Oxetane sketch of Propanal 91 110 Oxetane Propanal -20
C4H8 sketch of cyclobutane sketch of 1-Butene 3 33 cyclobutane 1-Butene -29
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -15 -29 2-Propenoic acid β–Propiolactone 13
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 6 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 10
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 42 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -10
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -40 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -15
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -55 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 9
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -0 -29 Butanal Furan, tetrahydro- 29
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 16 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 10
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 4 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -25
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 1 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -2