return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Energy > Similar molecules > Sets of tautomers

Tautomer energy comparison

using model chemistry: mPW1PW91/6-31G

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 11 -7 allene propyne 18
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene -43 -51 1,2-Butadiene 1,3-Butadiene 9
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 24 3 1,2-Butadiene 1-Butyne 21
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne -9 -17 1,2-Butadiene 2-Butyne 8
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene -55 -49 Cyclobutene 1,3-Butadiene -5
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene -98 -82 1-Methylcyclopropene 1,2-Butadiene -16
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene 61 42 Methylenecyclopropane 1-Methylcyclopropene 19
C3H6O sketch of Oxetane sketch of Propanal -112 -110 Oxetane Propanal -2
C4H8 sketch of cyclobutane sketch of 1-Butene -21 -33 cyclobutane 1-Butene 12
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone 44 29 2-Propenoic acid β–Propiolactone 16
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 8 4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 4
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene 38 25 1,3-Pentadiene, (E)- 1,4-Pentadiene 13
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene 61 64 1,3-Pentadiene, (E)- 1,2-Pentadiene -3
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- -43 -52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- 9
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- -13 -5 1-Butene, 2-methyl- 2-Butene, 2-methyl- -8
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- -30 -29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -1