return to home page

IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2FC/CEP-121G*

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 23 7 allene propyne 16
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 52 51 1,2-Butadiene 1,3-Butadiene 0
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 13 -3 1,2-Butadiene 1-Butyne 16
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 62 82 1-Methylcyclopropene 1,2-Butadiene -20
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -39 -42 Methylenecyclopropane 1-Methylcyclopropene 3
C4H8 sketch of cyclobutane sketch of 1-Butene 15 33 cyclobutane 1-Butene -17
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -20 -29 2-Propenoic acid β–Propiolactone 8
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 4 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 8
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -26 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -1
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -63 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 1
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 51 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -1
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -30 -29 Butanal Furan, tetrahydro- -1
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 5 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- -0
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 13 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -16
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 9 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 6