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IV.A.4.b.

Tautomer energy comparison

using model chemistry: PBEPBE/aug-cc-pVTZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -14 7 allene propyne -21
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -26 -3 1,2-Butadiene 1-Butyne -23
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 5 17 1,2-Butadiene 2-Butyne -12
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 24 51 1,2-Butadiene 1,3-Butadiene -27
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 39 51 1,2-Butadiene 1,3-Butadiene -12
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 32 49 Cyclobutene 1,3-Butadiene -17
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 47 49 Cyclobutene 1,3-Butadiene -2
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 76 82 1-Methylcyclopropene 1,2-Butadiene -6
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -47 -42 Methylenecyclopropane 1-Methylcyclopropene -6
C3H6O sketch of Oxetane sketch of Propanal 106 110 Oxetane Propanal -4