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IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2=FULL/cc-pVTZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 38 51 1,2-Butadiene 1,3-Butadiene -14
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 8 -3 1,2-Butadiene 1-Butyne 12
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 30 49 Cyclobutene 1,3-Butadiene -19
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 64 82 1-Methylcyclopropene 1,2-Butadiene -18
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -42 -42 Methylenecyclopropane 1-Methylcyclopropene -0
C3H6O sketch of Oxetane sketch of Propanal 112 110 Oxetane Propanal 2
C3H6O sketch of Oxetane sketch of Propanal 112 110 Oxetane Propanal 2
C3H6O sketch of Oxetane sketch of Propanal 112 110 Oxetane Propanal 2
C3H6O sketch of Oxetane sketch of Propanal 112 110 Oxetane Propanal 2
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -31 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -6
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
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -28 -29 Butanal Furan, tetrahydro- 1
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -28 -29 Butanal Furan, tetrahydro- 1
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -28 -29 Butanal Furan, tetrahydro- 1
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -28 -29 Butanal Furan, tetrahydro- 1