return to home page

IV.A.4.b.

Tautomer energy comparison

using model chemistry: HF/LANL2DZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 9 7 allene propyne 2
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 127 82 1-Methylcyclopropene 1,2-Butadiene 45
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 83 49 Cyclobutene 1,3-Butadiene 34
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 70 49 Cyclobutene 1,3-Butadiene 21
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -73 -42 Methylenecyclopropane 1-Methylcyclopropene -32
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 27 17 1,2-Butadiene 2-Butyne 10
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -1 -3 1,2-Butadiene 1-Butyne 3
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 56 51 1,2-Butadiene 1,3-Butadiene 4
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 42 51 1,2-Butadiene 1,3-Butadiene -9
C3H6O sketch of Oxetane sketch of Propanal 114 110 Oxetane Propanal 4
C4H8 sketch of cyclobutane sketch of 1-Butene 42 33 cyclobutane 1-Butene 10
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -85 -29 2-Propenoic acid β–Propiolactone -56
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -15 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -11
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 55 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- 3
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -29 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -3
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -71 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene -7
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -18 -29 Butanal Furan, tetrahydro- 11
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 55 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 26
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 6 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 1
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene -3 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -6