Table 2.

Computed bond orders and bond lengths for the keto and enol tautomers of the acetylacetonate molecule

	Keto form		Enol form
Bond	Bond orders	Bond length	Bond orders	Bond length
C1–O1	1.455	1.380	1.260	1.401
C1–C2	1.238	1.417	1.287	1.39
C2–C3	1.204	1.408	1.478	1.433
C3–O2	1.473	1.382	1.128	1.328
C3–C5	1.011	1.463	1.015	1.465
C1–C4	1.005	1.460	1.019	1.466
C4–H2	0.943	1.101	0.971	1.101
C4–H3	0.961	1.109	0.934	1.106
C4–H4	0.970	1.101	0.945	1.104
C2–H1	0.457	1.484	–	–
C2–H5	0.470	1.461	0.939	1.103
C5–H6	0.962	1.100	0.972	1.108
C5–H7	0.939	1.106	0.938	1.106
C5–H8	0.968	1.100	0.955	1.105
O1–H1	–	–	0.444	0.958
O2–H1	–	–	0.449	0.958