return to home page

IV.A.4.b.

Tautomer energy comparison

using model chemistry: QCISD/6-31G*

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne 5 7 allene propyne -1
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 18 17 1,2-Butadiene 2-Butyne 1
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 48 49 Cyclobutene 1,3-Butadiene -1
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 37 49 Cyclobutene 1,3-Butadiene -12
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 77 82 1-Methylcyclopropene 1,2-Butadiene -5
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -46 -42 Methylenecyclopropane 1-Methylcyclopropene -4
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -4 -3 1,2-Butadiene 1-Butyne -1
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 37 51 1,2-Butadiene 1,3-Butadiene -15
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 48 51 1,2-Butadiene 1,3-Butadiene -4
C3H6O sketch of Oxetane sketch of Propanal 116 110 Oxetane Propanal 6
C4H8 sketch of cyclobutane sketch of 1-Butene 24 33 cyclobutane 1-Butene -9
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -27 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -2
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -61 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 4
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene -1 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -3