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

Table 2

Optimized geometry of the S₁ excited-state benzoic acid dimer by the CIS/6-311++G(d,p) method.

Bond lengths (Å)		Angles (deg)
O1⋯O2^′	2.739	O1–H1⋯O2^′	176.7
O2⋯O1^′	2.800	O1^′–H1^′⋯O2	175.3
O1–H1	0.963	C1–O1–H1	110.8
O1^′–H1^′	0.958	C1^′–O1^′–H1^′	110.5
O2^′⋯H1	1.776	C1–O2⋯H1^′	129.8
O2⋯H1^′	1.844	C1^′–O2^′⋯H1	131.1
C1–O1	1.304	O1–C1–O2	123.2
C1^′–O1^′	1.315	O1^′–C1^′–O2^′	122.6
C1=O2	1.200	O1–C1–C2	114.2
C1^′=O2^′	1.213	O1^′–C1^′–C2^′	114.6
C1–C2	1.489	O2–C1–C2	122.6
C1^′–C2^′	1.447	O2^′–C1^′–C2^′	122.8
C2–C3	1.389	C1–C2–C3	121.4
C2^′–C3^′	1.402	C1^′–C2^′–C3^′	123.5
C3–C4	1.384	C2–C3–C4	119.9
C3^′–C4^′	1.414	C2^′–C3^′–C4^′	120.4
C4–C5	1.386	C3–C4–C5	120.0
C4^′–C5^′	1.417	C3^′–C4^′–C5^′	121.9
C5–C6	1.387	C4–C5–C6	120.3
C5^′–C6^′	1.397	C4^′–C5^′–C6^′	118.1
C6–C7	1.383	C5–C6–C7	119.9
C6^′–C7^′	1.412	C5^′–C6^′–C7^′	120.7
C7–C2	1.390	C6–C7–C2	120.0
C7^′–C2^′	1.436	C6^′–C7^′–C2^′	121.3
C3–H3	1.073	C7–C2–C3	120.0
C3^′–H3^′	1.072	C7^′–C2^′–C3^′	117.7
C4–H4	1.075	C7–C2–C1	118.6
C4^′–H4^′	1.074	C7^′–C2^′–C1^′	118.8
C5–H5	1.076	C2–C3–H3	119.7
C5^′–H5^′	1.072	C2^′–C3^′–H3^′	120.1
C6–H6	1.075	C3–C4–H4	119.9
C6^′–H6^′	1.074	C3^′–C4^′–H4^′	118.7
C7–H7	1.073	C4–C5–H5	119.9
C7^′–H7^′	1.073	C4^′–C5^′–H5^′	120.6
		C5–C6–H6	120.2
		C5^′–C6^′–H6^′	120.6
		C6–C7–H7	120.9
		C6^′–C7^′–H7^′	120.3