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IV.A.4.b.

Tautomer energy comparison

using model chemistry: B1B95/cc-pVDZ

formula sketch Energy (kJ mol-1) Name difference
A B calculated experiment A B
C3H4 sketch of allene sketch of propyne -12 7 allene propyne -18
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 41 51 1,2-Butadiene 1,3-Butadiene -10
C4H6 sketch of 1,2-Butadiene sketch of 1-Butyne -24 -3 1,2-Butadiene 1-Butyne -21
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 33 49 Cyclobutene 1,3-Butadiene -16
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 15 49 Cyclobutene 1,3-Butadiene -34
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 65 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -46 -42 Methylenecyclopropane 1-Methylcyclopropene -4
C3H6O sketch of Oxetane sketch of Propanal 104 110 Oxetane Propanal -6
C4H8 sketch of cyclobutane sketch of 1-Butene 11 33 cyclobutane 1-Butene -22
C3H4O2 sketch of 2-Propenoic acid sketch of β–Propiolactone -22 -29 2-Propenoic acid β–Propiolactone 7
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 2 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 6
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -36 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -11
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,2-Pentadiene -59 -64 1,3-Pentadiene, (E)- 1,2-Pentadiene 5
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 44 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -8
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -26 -29 Butanal Furan, tetrahydro- 3
C5H10 sketch of 1-Butene, 2-methyl- sketch of 2-Butene, 2-methyl- 12 5 1-Butene, 2-methyl- 2-Butene, 2-methyl- 7
C5H10 sketch of Cyclopropane, 1,1-dimethyl- sketch of 1-Butene, 2-methyl- 12 29 Cyclopropane, 1,1-dimethyl- 1-Butene, 2-methyl- -17
C6H8 sketch of 1,4-Cyclohexadiene sketch of 1,3-Cyclohexadiene -0 3 1,4-Cyclohexadiene 1,3-Cyclohexadiene -3