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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Sets of tautomers |
formula | sketch | Energy (kJ mol-1) | Name | difference | |||
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A | B | calculated | experiment | A | B | ||
C3H4 | ![]() |
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11 | -7 | allene | propyne | 18 |
C4H6 | ![]() |
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-48 | -49 | Cyclobutene | 1,3-Butadiene | 1 |
C4H6 | ![]() |
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-42 | -51 | 1,2-Butadiene | 1,3-Butadiene | 9 |
C4H6 | ![]() |
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23 | 3 | 1,2-Butadiene | 1-Butyne | 20 |
C4H6 | ![]() |
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-8 | -17 | 1,2-Butadiene | 2-Butyne | 9 |
C4H6 | ![]() |
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-74 | -82 | 1-Methylcyclopropene | 1,2-Butadiene | 8 |
C4H6 | ![]() |
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47 | 42 | Methylenecyclopropane | 1-Methylcyclopropene | 6 |
C3H6O | ![]() |
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-100 | -110 | Oxetane | Propanal | 10 |
C4H8 | ![]() |
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-23 | -33 | cyclobutane | 1-Butene | 10 |
C3H4O2 | ![]() |
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21 | 29 | 2-Propenoic acid | β–Propiolactone | -8 |
C4H6S | ![]() |
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-2 | 4 | Thiophene, 2,5-dihydro- | Thiophene, 2,3-dihydro- | -6 |
C5H8 | ![]() |
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36 | 25 | 1,3-Pentadiene, (E)- | 1,4-Pentadiene | 11 |
C5H8 | ![]() |
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60 | 64 | 1,3-Pentadiene, (E)- | 1,2-Pentadiene | -5 |
C5H8 | ![]() |
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-42 | -52 | 1,2-Butadiene, 3-methyl- | 1,3-Butadiene, 2-methyl- | 10 |
C5H10 | ![]() |
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-12 | -5 | 1-Butene, 2-methyl- | 2-Butene, 2-methyl- | -6 |
C5H10 | ![]() |
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-20 | -29 | Cyclopropane, 1,1-dimethyl- | 1-Butene, 2-methyl- | 9 |