return to home page

IV.A.4.b.

Tautomer energy comparison

using model chemistry: HF/cc-pVDZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 4 7 allene propyne -3
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 54 51 1,2-Butadiene 1,3-Butadiene 2
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 40 51 1,2-Butadiene 1,3-Butadiene -11
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -6 -3 1,2-Butadiene 1-Butyne -3
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 21 17 1,2-Butadiene 2-Butyne 4
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 63 49 Cyclobutene 1,3-Butadiene 14
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 50 49 Cyclobutene 1,3-Butadiene 1
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 88 82 1-Methylcyclopropene 1,2-Butadiene 6
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -49 -42 Methylenecyclopropane 1-Methylcyclopropene -7
C3H6O sketch of Oxetane sketch of Propanal 128 110 Oxetane Propanal 18
C4H8 sketch of cyclobutane sketch of 1-Butene 38 33 cyclobutane 1-Butene 5
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -56 -29 2-Propenoic acid β–Propiolactone -28
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- -6 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- -2
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 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -68 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene -4
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- -0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -47 -29 Butanal Furan, tetrahydro- -18
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 7 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 1
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 35 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- 6
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene -6 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -9