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IV.A.4.b.

Tautomer energy comparison

using model chemistry: mPW1PW91/6-31G*

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -11 7 allene propyne -17
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 29 51 1,2-Butadiene 1,3-Butadiene -23
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -23 -3 1,2-Butadiene 1-Butyne -20
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 10 17 1,2-Butadiene 2-Butyne -7
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 31 49 Cyclobutene 1,3-Butadiene -18
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 21 49 Cyclobutene 1,3-Butadiene -28
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -16
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -46 -42 Methylenecyclopropane 1-Methylcyclopropene -5
C3H6O sketch of Oxetane sketch of Propanal 100 110 Oxetane Propanal -10
C4H8 sketch of cyclobutane sketch of 1-Butene 11 33 cyclobutane 1-Butene -22
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -6 -29 2-Propenoic acid β–Propiolactone 23
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 0 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 4
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 -57 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 7
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 39 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -13
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -20 -29 Butanal Furan, tetrahydro- 9
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 13 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 7
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 0 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -2