return to home page

IV.A.4.b.

Tautomer energy comparison

using model chemistry: M06-2X/6-31G*

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -1 7 allene propyne -8
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 17 17 1,2-Butadiene 2-Butyne 0
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -13 -3 1,2-Butadiene 1-Butyne -10
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 27 51 1,2-Butadiene 1,3-Butadiene -24
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 38 49 Cyclobutene 1,3-Butadiene -12
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 25 49 Cyclobutene 1,3-Butadiene -24
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 62 82 1-Methylcyclopropene 1,2-Butadiene -21
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -42 -42 Methylenecyclopropane 1-Methylcyclopropene -0
C3H6O sketch of Oxetane sketch of Propanal 103 110 Oxetane Propanal -7
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -18 -29 2-Propenoic acid β–Propiolactone 11
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 0 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 5
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -52 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 12
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -32 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -7
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 42 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -10
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -19 -29 Butanal Furan, tetrahydro- 11
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 9 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 4
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 10 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -19
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 0 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -2