return to home page

IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2=FULL/6-311G*

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 24 7 allene propyne 17
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 47 51 1,2-Butadiene 1,3-Butadiene -4
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 36 51 1,2-Butadiene 1,3-Butadiene -15
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 13 -3 1,2-Butadiene 1-Butyne 16
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 36 17 1,2-Butadiene 2-Butyne 20
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 38 49 Cyclobutene 1,3-Butadiene -11
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 27 49 Cyclobutene 1,3-Butadiene -22
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 64 82 1-Methylcyclopropene 1,2-Butadiene -19
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -40 -42 Methylenecyclopropane 1-Methylcyclopropene 2
C4H8 sketch of cyclobutane sketch of 1-Butene 16 33 cyclobutane 1-Butene -17
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -22 -29 2-Propenoic acid β–Propiolactone 7
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 3 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 8
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -28 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -3
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 46 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -6
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -41 -29 Butanal Furan, tetrahydro- -11
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 6 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene 4