Molecular Structure, NMR, HOMO, LUMO, and Vibrational Analysis of O-Anisic Acid and Anisic Acid Based on DFT Calculations

Table 1

Optimized geometrical parameters O-Anisic acid (OAA) and Anisic acid (AA) obtained by B3LYP/6-31G** density functional calculations.

Bond length^a	Value (́Å)		Bond angle^a	Value (°)
	OAA	AA		OAA	AA
C1–C2	1.39	1.39	C1–C2–C3	119.99	119.99
C2–C3	1.39	1.39	C2–C3–C4	119.99	119.99
C3–C4	1.39	1.39	C3–C4–C5	120.00	120.00
C4–C5	1.39	1.39	C4–C5–C6	119.99	119.99
C5–C6	1.39	1.39	C2–C1–C7	120.01	120.01
C1–C7	1.54	1.54	C1–C7–O8	130.07	130.07
C7–O8	1.23	1.23	C1–C7–O9	112.29	112.29
O9–C7	1.35	1.35	C7–O9–H10	110.60	110.60
O9–H10	0.97	0.94	C3–C2–O11(H11)	119.98	119.98
C2–O11(H11)	1.43	1.09	C2–O11–C12 (C4–C3–H12)	109.50	120.01
C11–C12 (H12–C2)	1.43	1.00	O11–C12–H13 (C5–C4–O13)	109.47	119.98
C12–H13 (O13–C3)	1.07	1.43	O11–C12–H14 (C4–O13–C14)	109.47	109.50
C12–H14 (C14–O13)	1.07	1.43	O11(O13)–C12(C14)–H15	109.47	109.47
C12(C14)–H15	1.07	1.07	C4(O13)–C3(C14)–H16	120.01	109.47
C3(C14)–H16	1.09	1.07	C5(O13)–C4(C14)–H17	119.98	109.47
C4(C14)–H17	1.09	1.07	C6–C5–H18	120.00	120.00
C5–H18	1.09	1.09	C1–C6–H19	119.99	119.99
C6–H19	1.09	1.09

aThe atoms indicated in the parenthesis belongs to AA.
For numbering of atoms refer to Figures 1(a) and 1(b).