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IV.A.4.b.

Tautomer energy comparison

using model chemistry: B1B95/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 -17
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 29 51 1,2-Butadiene 1,3-Butadiene -22
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -22 -3 1,2-Butadiene 1-Butyne -18
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 7 17 1,2-Butadiene 2-Butyne -9
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 21 49 Cyclobutene 1,3-Butadiene -29
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 -48 -42 Methylenecyclopropane 1-Methylcyclopropene -7
C3H6O sketch of Oxetane sketch of Propanal 92 110 Oxetane Propanal -18
C4H8 sketch of cyclobutane sketch of 1-Butene 13 33 cyclobutane 1-Butene -20
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -24 -29 2-Propenoic acid β–Propiolactone 5
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -2 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 3
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 45 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -6
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -21 -29 Butanal Furan, tetrahydro- 9
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 10 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 5
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 11 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -18
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 4 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 1