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IV.A.4.b.

Tautomer energy comparison

using model chemistry: mPW1PW91/aug-cc-pVDZ

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 -18
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 30 51 1,2-Butadiene 1,3-Butadiene -21
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 45 51 1,2-Butadiene 1,3-Butadiene -7
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -22 -3 1,2-Butadiene 1-Butyne -19
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 7 17 1,2-Butadiene 2-Butyne -10
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 23 49 Cyclobutene 1,3-Butadiene -26
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 37 49 Cyclobutene 1,3-Butadiene -12
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 70 82 1-Methylcyclopropene 1,2-Butadiene -12
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -50 -42 Methylenecyclopropane 1-Methylcyclopropene -8
C3H6O sketch of Oxetane sketch of Propanal 99 110 Oxetane Propanal -11
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -25 -29 2-Propenoic acid β–Propiolactone 4
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 -34 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -9
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -61 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 4
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 44 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -7
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -20 -29 Butanal Furan, tetrahydro- 10
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 11 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 6
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 14 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -15
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene -1 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -3