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IV.A.4.b.

Tautomer energy comparison

using model chemistry: B3LYP/aug-cc-pVTZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -9 7 allene propyne -16
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 43 51 1,2-Butadiene 1,3-Butadiene -8
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 28 51 1,2-Butadiene 1,3-Butadiene -23
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -21 -3 1,2-Butadiene 1-Butyne -17
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 8 17 1,2-Butadiene 2-Butyne -9
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 68 49 Cyclobutene 1,3-Butadiene 18
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 53 49 Cyclobutene 1,3-Butadiene 4
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 91 82 1-Methylcyclopropene 1,2-Butadiene 9
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -49 -42 Methylenecyclopropane 1-Methylcyclopropene -7
C3H6O sketch of Oxetane sketch of Propanal 117 110 Oxetane Propanal 7
C4H8 sketch of cyclobutane sketch of 1-Butene 41 33 cyclobutane 1-Butene 9