Table 1.

Optimized Geometrical parameter for Chromone-3-Carboxylic acid Computed at B3LPY/6-311+G (d,p).

Bond Length (Å)		Methods	Exp.	Bond Angle ($°$)	Methods	Exp.
		B3LYP			B3LYP
		6-311++G (d,p)			6-311++G (d,p)
Benzene ring (C–C)				Benzene ring (C–C–C)
C1–C2		1.3857	1.376	C1–C2–C3	118.54	118.7
C2–C3		1.3942	1.394	C2–C3–C4	121.90	121.8
C3–C4		1.3996	1.397	C3–C4–C5	118.40	118.7
C4–C5		1.4052	1.404	C4–C5–C6	120.32	119.7
C5–C6		1.3831	1.384	C1–C6–C5	120.07	120.2
C1–C6		1.4039	1.402	C2–C1–C6	120.74	120.9
Pyrone ring (C–C)				Pyrone ring (C–C–C)
C4–C9		1.4704	1.464	C3–C4–C9	119.88	119.6
C9–C12		1.4601	1.445	C5–C4–C9	121.70	121.7
C12–C13		1.3555	1.348	C4–C9–C12	114.87	115.2
Benzene ring (C–H)				C9–C12–C13	119.77	120.6
C1–H7		1.0837	0.951	C9–C12–C15	122.97	115.7
C2–H8		1.0827	0.950	Benzene ring (C–C–H)
C5–H10		1.0832	0.950	C2–C1–H7	119.39	119.6
C6–H11		1.0832	0.950	C6–C1–H7	119.86	119.5
Pyrone ring (C–H)				C1–C2–H8	122.03	122.7
C13–H14		1.0822	0.950	C3–C2–H8	119.42	120.7
Pyrone ring (C–O)				C6–C5–H10	121.73	120.2
C3–O19		1.3756	1.379	C4–C5–H10	117.94	120.1
C13–O19		1.3358	1.344	C1–C6–H11	119.81	119.9
C9–O16		1.2374	1.248	C5–C6–H11	120.10	119.8
C15–O17		1.2070	1.213	Pyrone ring (C–C–H)
C15–O18		1.3338	1.323	C12–C13–H14	122.37	121.8
Out of rings				Pyrone ring (C–C–O)
C12–C15	1.5074		1.497	C4–C9–O16	122.30	121.9
O18–H20	0.9893		0.840	C12–C9–O16	122.81	122.9
				C12–C13–O19	124.88	124.3
				C2–C3–O19	116.75	116.6
				C4–C3–O19	121.34	121.6
				Ring (C–O–C)
				C3–O19–C13	119.23	118.8
				Ring (C–O–H)
				C13–O19–H14	112.73	117.7
				Out of rings
				C12–C15–O17	121.99	132.2
				C12–C15–O18	115.40	110.5
				O17–C15–O18	122.60	121.1
				C15–O18–H20	109.26	109.4

Taken from ref. [30].