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Tautomer energy comparison

using model chemistry: B3LYP/cc-pVDZ

17 10 12 10 46
formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 13 -7 allene propyne 19
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene -45 -51 1,2-Butadiene 1,3-Butadiene 6
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 24 3 1,2-Butadiene 1-Butyne 21
C3H6O sketch of Oxetane sketch of Propanal -117 -110 Oxetane Propanal -7
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone 38 29 2-Propenoic acid β–Propiolactone 9
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 1,4-Pentadiene 36 25 1,3-Pentadiene, (E)- 1,4-Pentadiene 11
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene 62 64 1,3-Pentadiene, (E)- 1,2-Pentadiene -2
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- -44 -52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- 8
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- -32 -29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -3
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- -11 -5 1-Butene, 2-methyl- 2-Butene, 2-methyl- -6