Table 2.

The calculated and experimental values of selected structural parameters, bond lengths (Å), and bond angles (°) of 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one.

Bond Length (Å)	Exp.	B3LYB/6-311g(d,p)	Bond Length (Å)	Exp.	B3LYB/6-311g(d,p)
C9-O1	1.24	1.23	C7-C8	1.32	1.34
C13-O2	1.34	1.36	C8-C9	1.47	1.48
C1-C2	1.38	1.39	C9-C10	1.46	1.49
C2-C3	1.36	1.39	C10-C11	1.39	1.40
C3-C4	1.36	1.39	C11-C12	1.37	1.38
C4-C5	1.38	1.38	C12-C13	1.39	1.39
C6-C1	1.38	1.40	C13-C14	1.38	1.40
C5-C6	1.38	1.40	C15-C14	1.37	1.38
C6-C7	1.46	1.46	C10-C15	1.39	1.40
Angle (◦)	Exp.	B3LYB /6-311g(d,p)	Angle (◦)	Exp.	B3LYB /6-311g(d,p)
C13-O2-H	109.5	109.40	C10-C9-C8	118.68	119.23
C11-C10-C15	117.61	117.97	C12-C11-C10	121.63	121.30
C11-C10-C9	122.0	124.56	C14-C15-C10	121.2	121.31
C15-C10-C9	120.39	117.44	O2-C13-C14	122.98	122.67
C5-C6-C1	117.90	118.03	O2-C13-C12	117.64	117.54
C5-C6-C7	122.47	123.45	C8-C7-C6	126.6	124.95
C1-C6-C7	119.70	118.51	C8-C7-H7	116.7	115.23
O1-C9-C10	121.17	119.95	C7-C8-C9	122.4	121.9
O1-C9-C8	120.15	120.83	C6-C1-C2	121	120.87
C6-C5-C4	120.90	120.12	C3-C2-C1	119.9	117.35
C14-C13-C12	119.40	118.55	C15-C14-C13	120.14	119.27
C11-C12-C13	120	119.80	C4-C3-C2	120.2	119.86
C7-C8-C9-O1	−11.40	−11.37	C1-C6-C5-C4	−1.2	−1.19
C10-C9-C8-C7	168.50	167.42	C7-C6-C5-C4	177.1	175.54
C5-C6-C1-C2	1.5	1.31	C6-C5-C4-C3	0.7	0.68
C5-C6-C7-C8	−7.8	−7.2	C6-C1-C2-C3	−1.2	−1.17
C7-C6-C1-C2	−176.9	−175.66	C6-C7-C8-C9	−177.17	−176.58
C1-C6-C7-C8	170.5	169.42	C9-C10-C11-C12	−179.4	−178.32
C12-C11-C10-C9	−179.4	−178.01	C11-C10-C15-C14	0.8	0.78
C9-C10-C15-C14	−179.15	−177.89	C10-C15-C14-C13	−1.7	−1.67
C11-C12-C13-O2	−179.3	−177.53	C12-C13-C14-C15	1.2	1.17
C15-C14-C13-O2	−179.4	−179.11	C10-C11-C12-C13	−1.1	−1.15
C11-C10-C9-O1	155.7	153.64	C14-C13-C12-C11	0.2	0.17
C15-C10-C9-O1	−24.4	−23.05	C15-C10-C9-C8	155.73	154.22
C11-C10-C9-C8	−24.2	−25.21	C15-C10-C11-C12	0.6	0.56