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IV.A.4.b.

Tautomer energy comparison

using model chemistry: HF/6-31G(2df,p)

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 7 7 allene propyne 0
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 48 51 1,2-Butadiene 1,3-Butadiene -3
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 35 51 1,2-Butadiene 1,3-Butadiene -17
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -3 -3 1,2-Butadiene 1-Butyne 1
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 25 17 1,2-Butadiene 2-Butyne 8
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 59 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 83 82 1-Methylcyclopropene 1,2-Butadiene 1
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -46 -42 Methylenecyclopropane 1-Methylcyclopropene -5
C3H6O sketch of Oxetane sketch of Propanal 122 110 Oxetane Propanal 12
C4H8 sketch of cyclobutane sketch of 1-Butene 33 33 cyclobutane 1-Butene 1
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -45 -29 2-Propenoic acid β–Propiolactone -17
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -6 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -2
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -29 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -4
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- 46 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -6
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -41 -29 Butanal Furan, tetrahydro- -12
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- 32 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 3
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene -7 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -9