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IV.A.4.b.

Tautomer energy comparison

using model chemistry: BLYP/cc-pVTZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -13 7 allene propyne -20
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 41 51 1,2-Butadiene 1,3-Butadiene -10
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -25 -3 1,2-Butadiene 1-Butyne -22
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 4 17 1,2-Butadiene 2-Butyne -13
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 76 49 Cyclobutene 1,3-Butadiene 27
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 97 82 1-Methylcyclopropene 1,2-Butadiene 15
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -47 -42 Methylenecyclopropane 1-Methylcyclopropene -6
C3H6O sketch of Oxetane sketch of Propanal 125 110 Oxetane Propanal 15
C4H8 sketch of cyclobutane sketch of 1-Butene 48 33 cyclobutane 1-Butene 16
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -47 -29 2-Propenoic acid β–Propiolactone -18
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 2 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 6
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -52 -29 Butanal Furan, tetrahydro- -23
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- 43 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 14
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 1 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -2