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IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2FC/cc-pV(T+d)Z

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 19 7 allene propyne 12
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 50 51 1,2-Butadiene 1,3-Butadiene -1
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne 9 -3 1,2-Butadiene 1-Butyne 13
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 31 17 1,2-Butadiene 2-Butyne 14
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 43 49 Cyclobutene 1,3-Butadiene -6
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C3H6O sketch of Oxetane sketch of Propanal 114 110 Oxetane Propanal 3