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IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP3=FULL/6-31+G**

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -9 -3 1,2-Butadiene 1-Butyne -6
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 53 51 1,2-Butadiene 1,3-Butadiene 1
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 11 17 1,2-Butadiene 2-Butyne -6
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 51 49 Cyclobutene 1,3-Butadiene 2
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 75 82 1-Methylcyclopropene 1,2-Butadiene -7
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -48 -42 Methylenecyclopropane 1-Methylcyclopropene -6
C4H8 sketch of cyclobutane sketch of 1-Butene 27 33 cyclobutane 1-Butene -6
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 1 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 5
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 52 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- 0
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -25 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -0
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -65 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene -1
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -25 -29 Butanal Furan, tetrahydro- 4
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 21 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -8
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 6 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 0
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene 2 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -0