Theoretical Studies of Dynamic Interactions in Excited States of Hydrogen-Bonded Systems

Table 5

Optimized geometries of the tropolone molecule in the à state by the CIS method.

Bond lengths	CIS/6-31++G(d,p) [59] (Å)	CIS/6-311++G(d,p) (Å)	Bond angles	CIS/6-31++G(d,p) [59] (^°)	CIS/6-311++G(d,p) (^°)	Dihedral angles	CIS/6-311++G(d,p) (^°)
O1⋯O2	2.534	2.536	O1–H1···O2	—	115.6	C1–C2–C3–C4	−2.2
O1–H1	0.954	0.952	C1–O1–H1	108.4	108.3	C2–C3–C4–C5	8.8
C2=O2	1.218	1.211	O2–O1–H1	44.5	44.5	C3–C4–C5–C6	−0.1
C1–O1	1.320	1.320	C1–C2–O2	113.3	113.5	C4–C5–C6–C7	−10.0
C1–C2	1.512	1.510	C1–C2–C3	125.3	125.3	C5–C6–C7–C1	4.6
C2–C3	1.432	1.435	C2–C3–C4	128.3	128.5	C6–C7–C1–C2	8.6
C3–C4	1.398	1.395	C3–C4–C5	129.7	129.9	C7–C1–C2–C3	−9.8
C4–C5	1.387	1.386	C4–C5–C6	129.4	129.4	O1–C1–C2–O2	−5.9
C5–C6	1.425	1.424	C5–C6–C7	128.3	128.4
C6–C7	1.387	1.385	C6–C7–C1	128.8	129.0
C7–C1	1.388	1.388	C7–C1–C2	128.7	128.8
C3–H3	1.074	1.074	C2–C3–H3	—	113.0
C4–H4	1.076	1.076	C3–C4–H4	—	115.0
C5–H5	1.076	1.076	C4–C5–H5	—	115.7
C6–H6	1.075	1.074	C5–C6–H6	—	115.7
C7–H7	1.076	1.076	C6–C7–H7	—	117.0