Table 2 Wavenumbers (cm^–1) and relative intensities of observed and calculated fourier infrared and Raman spectra of BPhIM.

From: Structural, nonlinear optical, and molecular docking studies of schiff base compounds as multi-target inhibitors of AChE, BChE, and carbonic anhydrases

N°	Freq unscaled	Freq scaled	IR	RAMAN	Assignments with PED (> 10%)
84	3639	3752	49.70	105.50	ν_OH (100)
83	3062	3157	15.31	157.25	ν_CH(B) (95)
82	3057	3152	5.11	195.81	ν_CH(A) (93)
81	3054	3148	7.54	85.87	ν_CH(A) (94)
80	3040	3134	3.73	57.78	ν_CH(A) (99)
79	3033	3127	7.27	29.80	ν_CH(A) (99)
78	3026	3120	10.11	47.73	ν_CH(B) (94)
77	3023	3117	8.64	43.81	ν_CH(B) (99)
76	3001	3095	25.37	195.39	νas_CH3 (91)
75	2929	3020	39.74	94.19	νas_CH3 (100)
74	2866	2955	95.85	271.91	νs_CH3 (91)
73	2854	2942	47.39	68.51	ν_CH (99)
72	1576	1625	115.64	2201.89	ν_CC(B) (58)
71	1558	1606	195.61	1635.77	ν_C=N (48)
70	1530	1577	10.74	881.64	ν_CC(B) (25) + ν_C–N (11)
69	1520	1567	137.09	6963.48	ν_CC(B) (15) + ν_C–N (18)
68	1507	1554	0.21	222.99	ν_CC(A) (59) + δ_HCC(A) (10)
67	1472	1518	239.24	3.63	ν_C–OH (10) + δ_HCC(B) (36)
66	1429	1473	62.64	214.86	δ_HCC(A) (54)
65	1428	1472	41.51	4.31	δ_CH3 (69) + τ_HCOC (23)
64	1417	1461	8.82	19.75	δ_CH3 (64) + τ_HCOC (20)
63	1400	1443	52.24	193.20	ν_CC(B) (15) + δ_CH3 (56)
62	1397	1440	246.29	715.23	ν_CC(B) (36) + δ_CH3 (26)
61	1357	1399	6.05	25.40	ν_CC(A) (36) + δ_HCC(A) (25)
60	1348	1390	2.93	167.63	δ_HCC(B) (24)
59	1319	1360	13.36	56.26	ν_C=N (10) + ν_CC(B) (21) + δ_HCC(B) (18)
58	1271	1310	4.66	13.57	ν_CC(A) (65)
57	1258	1297	87.22	303.27	ν_CC(B) (18) + δ_HOC (22) + δ_HCC(B) (13)
56	1249	1288	0.34	7.19	ρ_HCC(A) (78)
55	1238	1276	188.71	90.06	δ_HCC(B) (10) + δ_HCN (43)
54	1212	1249	359.05	10.97	ν_C–OH (32) + δ_HCC(B) (16)
53	1182	1219	31.33	714.31	ν_CC(A) (41)
52	1147	1182	10.68	30.72	δ_HCC(B) (10) + δ_CH3 (14) + τ_HCOC (45)
51	1136	1171	17.27	29.37	ν_C–N (10) + δ_HCC(A) (57)
50	1126	1161	206.85	684.41	δ_HOC (21) + δ_HCC(B) (32)
49	1120	1155	76.85	1124.13	ν_CO (13) + δ_HCC(A) (10)
48	1105	1139	0.62	3.01	δ_CH3 (32) + τ_HCOC (59)
47	1086	1120	144.52	96.07	ν_CC(B) (13) + ν_CC (12) + δ_HOC (15) + δ_HCC(B) (23)
46	1072	1105	10.34	3.86	ν_CC(A) (24) + δ_HCC(A) (62)
45	1021	1053	47.32	111.95	ν_CC(A) (58) + δ_HCC(A) (19)
44	986	1017	87.24	1.77	ν_O–CH3 (75)
43	968	998	46.89	43.48	δ_CCC(A) (75)
42	954	983	2.40	12.09	ν_CO (39) + δ_C–CC (11)
41	933	962	12.96	268.05	τ_HCNC (82)
40	907	935	0.22	14.32	τ_HCCC(A) (89)
39	886	913	0.51	4.15	τ_HCCC(A) (74) + β_NCCC (12)
38	859	886	0.83	6.09	τ_HCCC(B) (76)
37	826	852	23.79	35.86	δ_CCC(A) (27)
36	822	847	16.22	0.74	τ_HCCC(B) (62)
35	788	812	37.36	5.39	ω_HCCC(A) (43) + β_NCCC (13)
34	768	792	1.93	75.51	ω_HCCC(A) (91)
33	755	778	21.49	1.97	ω_HCCC(B) (81)
32	741	764	16.35	7.93	ν_C–OH (11) + δ_CCC(B) (23)
31	731	754	18.96	43.13	ν_CC(B) (24) + ν_CC (13) + ν_C–OH (10) + δ_C–CC (12) + δ_CCC(B) (14)
30	693	714	0.54	3.39	τ_HCCC(B) (15) + β_OCCC (46)
29	669	690	4.76	20.02	τ_HCCC(A) (20) + β_NCCC (45)
28	636	656	35.25	20.55	ν_BrC (14) + δ_CC=N (34)
27	612	631	0.20	6.88	ν_CC(A) (10) + δ_NC–C (70)
26	590	608	15.14	5.65	β_CCCC (68)
25	571	589	8.74	4.62	δ_CCC(B) (27) + δ_CCO (11)
24	528	544	5.27	2.13	δ_CNC (38)
23	491	506	3.54	6.53	ν_CC (12) + δ_CCC(B) (40)
22	484	499	7.14	28.70	δ_CCC(B) (12) + τ_HCCC(A) (23) + τ_HCCC(B) (11) + τ_CN=CC (16)
21	458	472	1.85	2.25	δ_CCC(B) (36) + τ_C–CCC (11)
20	434	447	3.56	1.22	τ_C–CCC (48)
19	398	410	6.67	32.78	β_OCCC (65)
18	389	401	3.50	25.84	τ_CCCC(A) (44)
17	371	382	15.64	29.98	δ_COC (22)
16	326	336	28.96	40.60	τ_BrCCC (45)
15	307	317	11.42	1.09	ν_BrC (26) + δ_C–CC (14) + δ_COC (12)
14	299	308	57.50	16.83	τ_CCOH (78)
13	260	268	3.09	10.91	δ_C–C–OH(33) + τ_BrCCC (10)
12	238	245	3.23	48.98	τ_HCOC (43) + τ_CN=CC (12)
11	225	232	3.33	7.82	δ_BrCC (58)
10	214	221	6.79	16.11	τ_HCOC (15) + τ_C–CCC (35) + τ_CN=CC (12)
9	190	196	3.80	29.24	δ_CCC(A) (16) + δ_C–C–OH (21) + δ_COC (10) + τ_N=CCC (10)
8	168	173	0.06	22.81	τ_N=CCC (39)
7	143	147	1.79	30.64	δ_CCC(A) (10) + τ_C–CCC (11) + τ_COCC (10)
6	117	121	4.86	10.16	δ_CCC(A) (10) + τ_COCC (31)
5	93	96	1.74	0.54	τ_CCCC(A) (48)
4	64	66	0.79	8.39	τ_CCCC(A) (13) + τ_HCCC(B) (20) + τ_C–CCC (11)
3	29	30	0.05	1.14	δ_CNC (10) + τ_HCCC(B) (14)+ τ_COCC (13)
2	18	19	0.14	11.18	τ_C=NCC (56)
1	16	16	0.09	2.62	τ_CCCC(A) (68)

ν. Sretching; δ. Scissoring; ρ. rooking; β. out of plane deformation; ω. wagging; τ. twisting; s. symmetric; as. antisymmetric. Percentage PED analysis is given in the brackets and PED contribution less than 10% is neglected; (A) Aromatic ring (C1–C6); (B) Aromatic ring (C8–C13); Unscaled, Scaled frequencies are in unit of cm^–1.

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Table 2 Wavenumbers (cm^–1) and relative intensities of observed and calculated fourier infrared and Raman spectra of BPhIM.

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