return to home page

IV.A.4.b.

Tautomer energy comparison

using model chemistry: mPW1PW91/cc-pVTZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -8 7 allene propyne -15
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 72 82 1-Methylcyclopropene 1,2-Butadiene -10
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 30 51 1,2-Butadiene 1,3-Butadiene -21
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 10 17 1,2-Butadiene 2-Butyne -6
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 42 49 Cyclobutene 1,3-Butadiene -7
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 31 49 Cyclobutene 1,3-Butadiene -18
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -20 -3 1,2-Butadiene 1-Butyne -17
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 41 51 1,2-Butadiene 1,3-Butadiene -10
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -48 -42 Methylenecyclopropane 1-Methylcyclopropene -6
C3H6O sketch of Oxetane sketch of Propanal 104 110 Oxetane Propanal -6
C4H8 sketch of cyclobutane sketch of 1-Butene 22 33 cyclobutane 1-Butene -10
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -27 -29 2-Propenoic acid β–Propiolactone 1
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 5 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 10
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 41 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -11
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -59 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 5
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -35 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -10
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -29 -29 Butanal Furan, tetrahydro- 1
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 7 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 2
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 17 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -12
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene -2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -4