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IV.A.4.b.

Tautomer energy comparison

using model chemistry: mPW1PW91/3-21G*

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -4 7 allene propyne -10
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 38 51 1,2-Butadiene 1,3-Butadiene -14
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 25 51 1,2-Butadiene 1,3-Butadiene -26
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -13 -3 1,2-Butadiene 1-Butyne -10
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 14 17 1,2-Butadiene 2-Butyne -3
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 32 49 Cyclobutene 1,3-Butadiene -17
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 44 49 Cyclobutene 1,3-Butadiene -5
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 107 82 1-Methylcyclopropene 1,2-Butadiene 25
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -63 -42 Methylenecyclopropane 1-Methylcyclopropene -22
C3H6O sketch of Oxetane sketch of Propanal 100 110 Oxetane Propanal -10
C4H8 sketch of cyclobutane sketch of 1-Butene 8 33 cyclobutane 1-Butene -25
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -16 -29 2-Propenoic acid β–Propiolactone 12
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 4 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 9
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 -45 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 19
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 27 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -25
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- 8 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 3
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 2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -0