return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Tautomer energy comparison

using model chemistry: CCSD=FULL/6-31G(2df,p)

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 -8 -7 allene propyne -1
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene 47 42 Methylenecyclopropane 1-Methylcyclopropene 5
C4H8 sketch of cyclobutane sketch of 1-Butene -12 -33 cyclobutane 1-Butene 21