Table 2.

Vibrational Assignments of the title compound using PED.

Modes	Frequencies(cm-1)				IR intensity		Raman Activity		VibrationalAssignments
	Experimental		Theoretical
	FTIR	FT-Raman	Unscaled	Scaled*	Relative	Absolute**	Relative	Absolute
126	3558	–	3703	3558	23	4	90	1	υNH (1 0 0)
125	3469	–	3590	3450	65	11	566	6	υNH (1 0 0)
124	–	–	3224	3098	18	3	164	2	υCH (95)
123	–	–	3222	3097	20	3	103	1	υCH (93)
122	–	–	3217	3092	8	1	67	1	υCH (96)
121	3086	–	3213	3088	3	1	74	1	υCH (95)
120	3080	3080	3208	3082	19	3	379	4	υCH (92)
119	–	3078	3203	3078	1	0	47	0	υCH (84)
118	–	3074	3198	3073	29	5	55	1	υCH (90)
117	–	3070	3194	3070	7	1	21	0	υCH (90)
116	–	3065	3188	3064	9	2	118	1	υCH (87)
115	3060	3061	3184	3060	10	2	77	1	υCH (94)
114	–	3055	3179	3055	3	0	100	1	υCH (92)
113	–	3053	3176	3052	6	1	13	0	υCH (1 0 0)
112	–	3051	3174	3051	33	6	147	2	υCH (93)
111	–	3049	3174	3050	17	3	179	2	υCH (97)
110	3036	3040	3165	3041	1	0	23	0	υCH (98)
109		2949	3069	2949	22	4	38	0	υCH (1 0 0)
108	2857	2869	3021	2903	34	6	25	0	υCH (1 0 0)
107	–	1625	1713	1646	13	2	56	1	υOC (48) + υCC(23)
106	1619	–	1669	1604	5	1	14	0	βHNH (57)
105	1595	–	1660	1595	24	4	53	1	υCC (22) + βHNH(11)
104	–	–	1660	1595	24	4	53	1	υCC (29)
103	–	–	1656	1592	0	0	87	1	υCC (19) + βHNH (16)
102	–	–	1656	1592	0	0	87	1	υCC (49) + βCCC(10)
101	–	1582	1650	1585	420	71	356	4	υOC (22) + υCC (20)
100	1555	1583	1650	1585	420	71	356	4	υCC (34)
99	–	1572	1635	1572	1	0	16	0	υCC (18)
98	1572	1570	1634	1570	441	75	9548	100	βHCC (48) + βCCC (12)
97	1546	1545	1608	1545	45	8	58	1	βHCC (49)
96	–	1540	1605	1542	165	28	2199	23	βHCC (63)
95	1489	1488	1551	1490	11	2	282	3	βHCH (84)
94	1486	–	1547	1486	252	43	14	0	υCC (10) + βHCC (28)
93	1422	–	1535	1475	2	0	0	0	υCC (43) + βHCC (28)
92	1455	–	1518	1459	46	8	11	0	υCC (43) + βHCC (13)
91	1422	1421	1490	1431	6	1	2	0	τHCOC (65)
90	–	–	1472	1415	26	4	98	1	βHCC (30)
89	1383	–	1462	1405	57	10	307	3	υCC (54) + βHNC(11)
88	1345	1351	1411	1356	64	11	113	1	υCC(13) + βHCC (30)
87	1325	–	1380	1326	115	19	163	2	υCC (22) + βHCC (61)
86	–	1299	1374	1321	12	2	8	0	υCC (33) + βHCC(10)
85	1290	1300	1361	1308	1	0	246	3	υCC (11) + βHCC (47)
84	–	–	1360	1307	1	0	3	0	βHCC (16)
83	–	–	1359	1306	0	0	5	0	υNC (17) + βHCC (23)
82	–	–	1342	1289	132	22	50	1	υNC (28) + βHCC (14)
81	1274	–	1325	1273	67	11	124	1	υCC (14) + υOC(43)
80	1269	–	1325	1273	4	1	3	0	βHCO (75)
79	–	1250	1320	1268	217	37	8	0	υCC(31)
78	1242	1232	1282	1232	515	87	208	2	υCC (28)
77	–	1199	1247	1199	4	1	7	0	υCC (11) + βHCC (36)
76	1167	1194	1244	1195	260	44	163	2	βHCC (51)
75	–	1190	1240	1191	144	24	79	1	βHCC(26)
74	–	1173	1235	1187	31	5	370	4	βHCC (29)
73	–	1159	1205	1158	19	3	87	1	βHCC (77)
72	–	1157	1205	1158	52	9	98	1	υCC (24) + βHCC (52)
71	–	1148	1196	1149	591	100	488	5	υCC (24) + βHCC (62)
70	1132	–	1185	1139	0	0	4	0	υCC (33) + βHCC(38)
69	1103	–	1153	1108	50	8	18	0	υCC (14) + βHNC (53)
68	1094	–	1140	1096	10	2	21	0	υCC(43) + βCCC(11) + βHCC(11)
67	–	1073	1113	1070	3	1	0	0	υCC (53)
66	1024	1026	1077	1035	11	2	47	0	υOC (57)
65	–	1016	1052	1011	1	0	30	0	τHCC(90)
64	–	–	1044	1003	172	29	409	4	υOC(12) + βCCC(53) + βCCO(10)
63	988	997	1029	989	134	23	20	0	βCCC (70)
62	–	–	1024	984	26	4	4	0	υCC (21) + βCCC(61)
61	–	–	1023	983	17	3	6	0	τHCOC(54)
60	970	–	1019	979	54	9	115	1	τHCCC(71)
59	–	–	1016	977	9	2	75	1	τHCCC(59) + τHCCN(21)
58	–	–	1004	965	6	1	2	0	τHCCC (45) + τHCCC(39) + τCCCC(10)
57	–	–	1004	965	2	0	0	0	tHCCC (34) + τCCCC(14)
56	956	956	996	957	0	0	0	0	τHCCC (54) + τCCCC(13)
55	–	–	982	944	0	0	0	0	τHCCC(58) + τCCCC(18)
54	–	–	973	935	1	0	0	0	τHCCC (76)
53	–	–	952	915	0	0	1	0	βCCC (24)
52	910	–	947	910	1	0	0	0	τHCC(57) + μOCCC(13)
51	–	–	938	902	31	5	3	0	βOCC (14)
50	–	887	905	870	1	0	65	1	τHCCC (99)
49	846	845	880	846	0	0	12	0	τHCCN (24)
48	–	–	876	842	40	7	17	0	βCCC(15)
47	–	–	858	824	0	0	1	0	τHCCC (46) + τHCCN(20)
46	816	–	851	817	3	0	7	0	βCCC(13)
45	814	813	847	814	3	0	9	0	τHCCC (57) + τHCCN(11)
44	800	–	839	806	91	15	2	0	τHCCC (74)
43	794	790	826	794	2	0	50	1	υCC (23) + βHCC (11)
42	788	788	820	788	0	0	1	0	τCCCC (11) + μOCCC(25) + μNCCC(10)
41	782	–	816	785	26	4	1	0	τHCCC (36)
40	695	–	782	751	3	1	7	0	τCCCC (47) + μCCOC(13)
39	732	–	759	729	3	1	8	0	τHCCC (33) + τCCCC(16)
38	–	–	751	722	54	9	5	0	τCCCC (13) + μ(31) + μNCCC(10)
37	638	700	722	694	1	0	0	0	βCCC (55)
36	681	–	708	681	35	6	0	0	βCCC (33)
35	662	–	684	657	5	1	0	0	βHCC (33) + βCCC (11)
34	–	631	652	626	1	0	7	0	βHCC (79)
33	594	631	651	626	9	2	24	0	βOCC (21)
32	–	–	637	612	10	2	14	0	βOCC (10) βCCC (41)
31	–	–	634	609	0	0	5	0	τCCCC (14) + τCCCO (13) + μCCOC(33)
30	–	–	609	585	63	11	6	0	μCCCC (18)
29	539	520	547	526	14	2	30	0	μNCCC (27) + μ CCCC (11)
28	514	–	528	508	21	4	3	0	βCCC (19) + μNCCC (11)
27	500	–	527	506	2	0	8	0	tHNCC (80)
26	496	494	515	494	39	7	24	0	tHCCC (20) + τCCCC (18) + τCCCO
25	490	490	510	490	2	0	10	0	βCCO(14) + βCCC(11)
24	442	442	459	441	473	80	67	1	τHCCC (14) + τCCCC(54)
23	418	419	428	411	1	0	0	0	τCCC (36)
22	409	408	425	408	32	5	2	0	τCCCC (25)
21	–	–	418	402	2	0	1	0	βNCC(43)
20	388	389	415	399	3	0	2	0	tCCCC (46) + μCCOC(10)
19	390	390	414	398	5	1	5	0	βCCC (29) + τHNCC(51)
18	367	367	382	367	1	0	4	0	βCCC (37) + τHNCC(38)
17	364	365	379	364	0	0	1	0	τCCCC(40) + μCCCC(17)
16	335	336	349	335	9	2	0	0	τCCCC (31) + μCCCC(13)
15	335	334	348	335	6	1	0	0	βOCC (12) + τ CCCC (12)
14	–	298	293	282	4	1	7	0	βCCC (24) + βCOC(11)
13	–	283	288	277	9	2	4	0	τCCCO (33) + τCCCC(14)
12	–	250	270	259	0	0	3	0	βCCC (28)
11	–	223	210	202	0	0	3	0	τCCCC (47)
10	–	197	207	199	0	0	1	0	βCOC (12) + μ CCCC (10)
9	–	97	103	99	3	0	1	0	τCCOC (57) + τCCCC(10)
8	–	87	91	87	1	0	0	0	τCCCC (57) + μCCCC (11)
7	–	64	67	64	0	0	1	0	τCCOC (14) + τCCCC(33) + τCOCC(22)
6	–	60	64	61	0	0	0	0	βCOC (13) + βCCC(22) + βOCC(20) + μCCCC(21)
5	–	27	29	28	1	0	3	0	βCCC (12) + τCCCC(22) + τCOCC(17)
4	–	_	27	26	1	0	4	0	βCCC (11) + τCOCC (22) + τOCCC(11)
3	–	_	25	24	1	0	5	0	τCCCC (35) + τOCCC (50)
2	–	_	15	15	0	0	6	0	τCCCC (21) + τCCOC (11) + τCOCC 13) + τOCCC(25)
1	–	_	13	13	0	0	4	0	τCCCC(67)

* Scaling factor 0.958 for B3LYP/6-311++G(d,p), υ-stretching, β-in plane bending, μ -out plane bending, τ- torsion.

** Normalized to 100.