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IV.A.4.b.

Tautomer energy comparison

using model chemistry: MP2/cc-pVTZ

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
C3H4 sketch of allene sketch of propyne 19 7 allene propyne 12
C3H4 sketch of allene sketch of propyne 19 7 allene propyne 12
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 1,3-Butadiene 50 51 1,2-Butadiene 1,3-Butadiene -1
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 1,3-Butadiene 50 51 1,2-Butadiene 1,3-Butadiene -1
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 38 51 1,2-Butadiene 1,3-Butadiene -13
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 38 51 1,2-Butadiene 1,3-Butadiene -13
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 38 51 1,2-Butadiene 1,3-Butadiene -13
C4H6 sketch of 1,2-Butadiene sketch of 1,3-Butadiene 38 51 1,2-Butadiene 1,3-Butadiene -13
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 1-Butyne 9 -3 1,2-Butadiene 1-Butyne 13
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 1-Butyne 9 -3 1,2-Butadiene 1-Butyne 13
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 1-Butyne 9 -3 1,2-Butadiene 1-Butyne 13
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 1-Butyne 9 -3 1,2-Butadiene 1-Butyne 13
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 1-Butyne 9 -3 1,2-Butadiene 1-Butyne 13
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 1-Butyne 9 -3 1,2-Butadiene 1-Butyne 13
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 1-Butyne 9 -3 1,2-Butadiene 1-Butyne 13
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 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 1,2-Butadiene sketch of 2-Butyne 31 17 1,2-Butadiene 2-Butyne 14
C4H6 sketch of 1,2-Butadiene sketch of 2-Butyne 31 17 1,2-Butadiene 2-Butyne 14
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 Cyclobutene sketch of 1,3-Butadiene 43 49 Cyclobutene 1,3-Butadiene -6
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 43 49 Cyclobutene 1,3-Butadiene -6
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 43 49 Cyclobutene 1,3-Butadiene -6
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 31 49 Cyclobutene 1,3-Butadiene -18
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 31 49 Cyclobutene 1,3-Butadiene -18
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 31 49 Cyclobutene 1,3-Butadiene -18
C4H6 sketch of Cyclobutene sketch of 1,3-Butadiene 31 49 Cyclobutene 1,3-Butadiene -18
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
C4H6 sketch of 1-Methylcyclopropene sketch of 1,2-Butadiene 66 82 1-Methylcyclopropene 1,2-Butadiene -17
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
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C4H6 sketch of Methylenecyclopropane sketch of 1-Methylcyclopropene -41 -42 Methylenecyclopropane 1-Methylcyclopropene 0
C3H6O sketch of Oxetane sketch of Propanal 113 110 Oxetane Propanal 3
C3H6O sketch of Oxetane sketch of Propanal 113 110 Oxetane Propanal 3
C3H6O sketch of Oxetane sketch of Propanal 114 110 Oxetane Propanal 3
C3H6O sketch of Oxetane sketch of Propanal 114 110 Oxetane Propanal 3
C3H6O sketch of Oxetane sketch of Propanal 113 110 Oxetane Propanal 3
C3H6O sketch of Oxetane sketch of Propanal 113 110 Oxetane Propanal 3
C3H6O sketch of Oxetane sketch of Propanal 114 110 Oxetane Propanal 3
C3H6O sketch of Oxetane sketch of Propanal 114 110 Oxetane Propanal 3
C4H8 sketch of cyclobutane sketch of 1-Butene 21 33 cyclobutane 1-Butene -12
C4H8 sketch of cyclobutane sketch of 1-Butene 21 33 cyclobutane 1-Butene -12
C4H8 sketch of cyclobutane sketch of 1-Butene 21 33 cyclobutane 1-Butene -12
C4H8 sketch of cyclobutane sketch of 1-Butene 21 33 cyclobutane 1-Butene -12
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 3 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 7
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 3 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 7
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 3 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 7
C4H6S sketch of Thiophene, 2,5-dihydro- sketch of Thiophene, 2,3-dihydro- 3 -4 Thiophene, 2,5-dihydro- Thiophene, 2,3-dihydro- 7
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -30 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -4
C5H8 sketch of 1,3-Pentadiene, (E)- sketch of 1,4-Pentadiene -30 -25 1,3-Pentadiene, (E)- 1,4-Pentadiene -4
C5H8 sketch of 1,2-Butadiene, 3-methyl- sketch of 1,3-Butadiene, 2-methyl- 52 52 1,2-Butadiene, 3-methyl- 1,3-Butadiene, 2-methyl- -0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -29 -29 Butanal Furan, tetrahydro- -0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -29 -29 Butanal Furan, tetrahydro- -0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -29 -29 Butanal Furan, tetrahydro- -0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -29 -29 Butanal Furan, tetrahydro- -0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -29 -29 Butanal Furan, tetrahydro- -0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -29 -29 Butanal Furan, tetrahydro- -0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -29 -29 Butanal Furan, tetrahydro- -0
C4H8O sketch of Butanal sketch of Furan, tetrahydro- -29 -29 Butanal Furan, tetrahydro- -0