	Exp. FT-IR (cm^–1)	Exp. FT-Raman (cm^–1)	B3LYP/6-311++G(d.p)				MN15/def2TZVPP				wB97XD/def2TZVPP				Vibrational assignments	TED %
	Exp. FT-IR (cm^–1)	Exp. FT-Raman (cm^–1)	Unscaled	Scaled	^aI_IR	^bR_A	Unscaled	Scaled	^aI_IR	^bR_A	Unscaled	Scaled	^aI_IR	^bR_A	Vibrational assignments	TED %
1	3468 m	3063 w	3730	3607	44.15	61.79	3788	3701	53.66	66.46	3788	3617	47.80	58.14	ν_as(NH2) (N26)	ν_as(NH2) (N26) (100)
2	3468 m	3063 w	3721	3598	55.61	44.29	3758	3672	65.51	46.74	3775	3605	60.76	40.72	ν_as(NH2) (N23)	ν_as(NH2) (N23) (100)
3	3310 m	-	3604	3485	76.37	273.60	3646	3562	108.06	252.22	3655	3491	87.09	220.79	ν_s(NH2) (N26)	ν_s(NH2) (N26) (99)
4	3310 m	-	3597	3478	53.10	166.66	3624	3541	56.62	158.28	3646	3482	58.89	133.18	ν_s(NH2) (N23)	ν_s(NH2) (N23) (99)
5	3150 m	2985 vw	3199	3094	0.61	213.58	3238	3163	1.57	218.71	3229	3084	0.30	205.75	ν(C-H) R1	[ν(C2-H7), ν(C6-H10)] (85)
6			3198	3092	3.35	43.64	3237	3162	5.30	50.85	3228	3083	2.37	33.51	ν(C-H) R1	[ν(C2-H7), ν(C6-H10)] (88)
7			3176	3071	3.64	42.18	3208	3135	6.35	45.71	3205	3060	3.50	39.39	ν(C-H) R1	ν(C5-H9) (89)
8			3173	3068	4.32	45.08	3206	3133	5.70	44.28	3203	3059	3.77	41.49	ν(C-H) R1	ν(C3-H8) (90)
9	2977 w	2941 vw	3113	3010	33.70	12.17	3156	3084	36.97	16.02	3145	3004	32.35	8.44	ν_asCH2, ν_asCH3	[ν_asCH2 (C16), ν_asCH3 (C19)] (90)
10			3094	2991	22.15	92.38	3149	3076	36.64	121.82	3135	2994	29.05	102.99	ν_asCH3	ν_asCH3 (C19) (82), ν_asCH2 (C16) (13)
11			3086	2985	20.46	92.50	3132	3059	5.46	70.18	3122	2982	4.20	66.05	ν_asCH3	[ν(C16-H17), ν_asCH3 (C19)] (88)
12			3044	2943	12.88	119.76	3097	3026	16.47	116.98	3085	2946	13.35	113.37	ν_sCH2	ν_asCH3 (C19) (12), ν_sCH2 (C16) (80)
13			3028	2928	31.46	183.60	3063	2992	26.27	179.85	3054	2917	24.90	174.93	ν_sCH3	ν_sCH3 (C19) (96)
14	1628 vs		1639	1585	259.20	3.72	1665	1626	249.09	348.24	1675	1600	73.01	177.50	βNH2 (N23), βNH2 (N26)	[βNH2 (N23), βNH2 (N26)] (67)
15	1628 vs		1630	1577	586.03	6.21	1661	1622	672.54	10.91	1667	1592	820.66	39.38	βNH2 (N23), βNH2 (N26)	ν(C=C) R1 (11), [ν(N29-C14), ν(C12-C13)] (10), [βNH2 (N26), βNH2 (N23)] (41)
16	1560 vs	1594 s	1629	1575	209.65	224.69	1634	1597	471.83	8.53	1656	1581	413.17	9.17	ν(C=C) R1	ν(C=C) R1 (21), [ν(C4-C12), ν(C5-C6)] (16), [βNH2 (N26), βNH2 (N23)] (13), β(HCC) R1 (12)
17			1609	1556	160.45	45.76	1626	1589	121.53	2.41	1635	1562	43.61	1.52	ν(N=C), ν(C=C) R2	[ν(N29-C14), ν(C12-C13)] (29), [βNH2 (N26), βNH2 (N23)] (21)
18			1597	1544	4.15	2.99	1616	1579	152.39	2.21	1633	1560	185.71	1.46	ν(C=C) R1	β(HCC) R1 (10), [ν(C1-C6), ν(C4-C5)] (73)
19			1585	1533	267.91	0.89	1593	1556	163.52	5.56	1624	1551	65.71	2.18	ν(N=C), ν(C=C) R2	[ν (N30-C15), ν(C12-C13)] (47)
20			1521	1471	15.07	7.91	1536	1501	24.74	17.63	1549	1480	9.73	4.66	β (HCC) R1	β(HCC) R1 (54), β(CCC) R1 (13)
21	1439s		1510	1460	3.79	3.10	1496	1461	31.26	5.93	1515	1447	8.00	3.81	βCH3, βCH2	[βCH3 (C19), βCH2 (C16)] (69), τ(H21-C19-C16-C13) (11)
22			1496	1447	12.92	7.76	1485	1451	128.99	1.34	1505	1437	158.57	1.02	δ_as CH3	δ_asCH3 (C19) (72)
23			1487	1438	1.56	11.00	1480	1446	21.67	9.14	1503	1436	4.75	10.22	βCH2	[βCH3 (C19), βCH2 (C16)] (78)
24			1476	1427	183.84	2.08	1480	1446	111.86	19.83	1495	1428	9.80	10.45	ν(N-C) R2	[ν(N26-C15), ν(N29-C15)] (43), [βNH2 (N26), βNH2 (N23)] (17)
25	1404 w		1456	1408	264.91	25.45	1468	1434	0.24	8.36	1491	1423	258.71	11.13	ν(N-C) R2	[ν(N23-C14), ν(N29-C15)] (29), δ(N29-C15-N30) (15)
26			1430	1382	6.70	21.12	1447	1414	8.27	22.44	1459	1393	6.62	15.43	ν(N=C), ν(C=C) R2	[ν(C13-C16), ν(N30-C13), ν(C12-C13)] (44), ρCH3 (C19) (15)
27			1417	1371	5.04	0.80	1426	1393	6.38	1.36	1442	1377	5.08	0.51	β(HCC) R1	β(HCC) R1 (41), β(CCC) R1 (14), ν(C=C) R1 (14)
28			1397	1351	3.25	11.48	1388	1356	4.04	4.69	1412	1348	4.41	7.58	ρCH3	ρCH3 (C19) (76)
29			1351	1306	1.21	19.51	1334	1303	0.79	22.34	1358	1297	0.17	9.48	wCH2	δ(H18-C16-C19) (11), [βCH3 (C19), wCH2 (C16)] (10), wCH2 (56)
30	1287 m	1283 m	1322	1278	0.20	1.02	1323	1292	37.16	8.27	1333	1273	0.27	1.31	β(HCC) R1	β(HCC) R1 (84)
31			1312	1268	19.42	5.11	1311	1280	6.19	37.95	1328	1268	25.11	6.62	δ(HCC) ethyl group	δ(H18-C16-C19) (31), [ν(C12-C13), ν(N30-C13), ν(C30-C15)] (25)
32			1297	1254	9.18	37.95	1307	1277	0.63	1.34	1318	1259	8.51	44.95	ν(CC) R1	[ν(C5-C6), ν(C4-C12), ν(C4-C5), ν(C1-C6)] (46), β(CCC) R1 (12)
33			1294	1251	5.96	25.66	1299	1269	1.39	19.89	1298	1239	0.78	1.43	ν (CC)	[ν(C4-C5), ν(C2-C3), ν(C1-C2), ν (C4-C12)] (54)
34	1235vw		1263	1221	4.89	8.29	1256	1227	3.77	1.74	1275	1217	6.36	2.65	twCH2	[ν(C12-C13), ν(N30-C13), ν(C30-C15)] (19), twCH2 (C16) (19)
35			1199	1160	0.12	6.36	1183	1155	0.24	3.55	1212	1157	0.09	3.00	β(HCC) R1	ν(C=C) (R1) (10), β(HCC) (R1) (77)
36			1166	1128	13.02	8.46	1161	1134	8.56	13.23	1181	1128	10.76	6.50	ρNH2 (N23), ρNH2 (N26)	[ν(N26-C15), ν(N29-C15)] (33), [ρNH2 (N23), ρNH2 (N26)] (43)
37			1130	1093	3.55	4.30	1126	1101	61.26	38.24	1140	1089	3.53	1.92	ρCH2	[ν (C12-C13), ν (N30-C13), ν (C30-C15)] (12), τ (H20-C19-C16-C13) (10), ρCH2 (15)
38	1087 m	1086 w	1123	1086	5.92	0.46	1116	1090	7.98	0.23	1136	1085	6.35	0.16	β(HCC) R1	ν R1 (C=C) (18), β(HCC) R1 (55)
39			1103	1067	2.19	2.01	1111	1085	5.48	0.87	1128	1077	64.01	32.95	ρNH2 (N23), ρNH2 (N26)	τ (H21-C19-C16-C13) (16), [ρNH2 (N23), ρNH2 (N26)] (17)
40	1012 w		1100	1064	73.22	33.07	1099	1073	0.90	6.33	1119	1069	3.81	4.53	ν(CC) R1	[ν(C1-C6), ν(C1-C2)] (66), β(HCC) R1 (15)
41			1073	1038	5.56	8.59	1073	1048	9.74	8.88	1087	1038	7.52	7.12	twCH3	γ(C19-C16) (21), [ρNH2 (N23), ρNH2 (N26)] (15), twCH3 (13), (15)
42	988w		1041	1006	9.49	14.66	1044	1020	1.07	8.11	1058	1011	3.79	10.78	δ(CCC) R1	[δ(C1-C6-C5), δ(C1-C2-C3)] (20)
43			1027	993	20.88	0.67	1017	993	14.49	0.44	1040	994	16.78	0.45	δ(CCC) R1	[δ(CCC) R1, δ(N29-C15-N30)] (10), [δ(C1-C6-C5), δ(C1-C2-C3)] (43)
44			1017	983	28.60	7.98	1011	987	0.11	0.71	1031	984	28.09	3.56	γ(CC), ν(NC)	[γ(C13-C16), ν(C30-C13)] (19), [ρNH2 (N23), ρNH2 (N26)] (18), ν(C19-C16) (16)
45			997	964	11.08	6.23	1006	983	27.54	1.86	1016	970	0.31	0.21	γ(CC) ethyl group	[γ(N26-C15), ν(N29-C15)] (12), γ(C19-C16) (16), [δ(C13-N30-C15), δ(C14-N29-C15)] (10)
46			987	955	0.07	0.17	997	974	5.29	2.87	1013	967	9.42	4.48	τ(HCCC) R1	τ(HCCC) R1 (83), [τ(C2-C1-C6-C5), τ(C3-C2-C1-C6)] (10)
47			971	939	0.27	0.15	995	972	1.17	0.73	999	954	0.19	0.12	τ(HCCC) R1	τ(HCCC) R1 (67), τ(C1-C6-C5-C4) (23)
48			932	901	7.41	3.99	940	918	11.77	2.77	950	907	8.54	3.20	γ(CC) ethyl group	γ(C19-C16) (36)
49	833 w	852.4	847	819	37.37	0.36	869	849	38.61	0.38	872	833	35.97	0.37	τ(HCCC) R1	τ R1 (69)
50			843	815	0.59	0.76	860	840	0.52	2.96	867	828	0.51	0.36	τ(HCCC) R1	τ R1 (97)
51			825	798	18.16	0.85	840	821	16.60	0.68	855	816	18.42	0.60	τ(CNCN) R2	τ R2 (59)
52			800	774	4.57	1.44	788	770	3.72	1.91	813	777	4.10	1.16	ρCH2	[τ(H18-C16-C13-C12), τ(H22-C19-C16-C13)] (50)
53	748vw	750 m	761	736	7.52	12.50	764	747	4.44	3.16	776	742	4.01	6.46	δ(CCC) R1	[γ(Cl11-C1), ν(C1-C6), ν(C1-C2)] (12), [δ(CCC) R1, δ(N29-C15-N30)] (31), [δ(C1-C6-C5), δ(C1-C2-C3)] (12)
54	724 vw		749	725	3.59	0.31	760	743	4.61	10.91	773	738	5.52	7.70	τ(CCCC) R1	τR1 (13), τ(C1-C6-C5-C4) (24), [τ_o(C16-C12-N30-C13), τ R2] (20), [τ_o(C12-C3-C5-C4), τ(C2-C1-C6-C5), τ(C12-C13-C16-C19)] (10)
55			748	723	3.00	0.53	753	735	0.63	1.17	765	731	2.28	0.28	τ_o(CCNC) R2	τ(C1-C6-C5-C4) (15), [τ_o(C16-C12-N30-C13), τR2] (40)
56			692	669	2.38	1.23	698	682	2.90	4.04	714	682	1.90	0.53	τ_o(CCNC)	[τ_o(C16-C12-N30-C13), τ_o(N23-C12-N29-C14)] (55)
57	-	651 m	662	640	6.66	18.69	659	644	4.45	15.57	672	642	5.13	11.21	δ(NCN) R2	[γ(Cl11-C1), ν(C1-C6), ν(C1-C2)] (13), δ(N29-C15-N30) (24), [δ(C13-N30-C15), δ(N14-N29-C15)] (12)
58	-		646	625	0.02	4.39	632	618	0.07	4.77	654	625	0.01	4.38	δ(CCC) R1	[ν(C1-C6), ν(C4-C5)] (12), [δ(C1-C2-C3), δ(C1-C6-C5)] (77)
59	604w	601 m	603	583	1.25	14.59	608	594	1.47	16.35	615	587	0.90	14.94	ν(NC) R2	[ν(C12-C13), ν (N30-C13), ν(C30-C15)] (11), [γ(N23-C14), ν(N29-C15)] (15)
60	-		593	573	10.64	1.11	584	571	10.06	0.45	602	575	11.19	0.74		[δ(C4-C12-C13), δ(N23-C14-N29), δ(C16-C13-N30), δ(C14-N29-C15), δ(C13-N30-C15)] (33)
61	-		552	533	2.22	2.37	541	528	5.52	2.41	557	532	3.14	2.14	δ(CCN) R2	[γ(C13-C16), ν(C30-C13)] (12), [δ(C16-C13-N30), [δ(C13-N30-C15), δ(N23-C14-N23)] (41)
62	512 w		527	510	10.94	1.10	534	522	11.00	0.63	540	515	8.94	0.82	tw NH2 (N23)	[tw NH2 (N23), τ(C2-C1-C6-C5), τ_o(C12-C3-C5-C4)] (42)
63			513	496	31.29	2.36	524	512	16.31	1.82	526	502	26.90	1.82	tw NH2 (N23)	[tw NH2 (N26), τ(C2-C1-C6-C5), τ(C3-C2-C1-C6)] (14), [tw NH2 (N23), τ(C2-C1-C6-C5), τ_o(C12-C3-C5-C4)] (43)
64	-		491	475	3.75	0.06	501	489	9.00	0.74	506	483	2.24	0.45	twNH2 (N26)	[tw NH2 (N26), τ(C2-C1-C6-C5), τ(C3-C2-C1-C6)] (68)
65	-	475.8 vw	467	451	8.78	0.96	472	461	8.71	1.52	479	457	7.36	0.94	γ(ClC)	[γ(Cl11-C1), ν(C1-C6), ν(C1-C2)] (42)
66	-		454	439	9.63	0.57	446	436	3.12	0.67	464	443	6.05	0.70	δ(CCC) R1	δ(C12-C4-C3) (28), [tw NH2 (N23), τ(C2-C1-C6-C5), τ_o(C12-C3-C5-C4)] (12) (17), [(C4-C12-C13-N30), τ(C13-N30-C15-N29), τ_o(N26-N29-N30-C15)] (11)
67	-		420	407	0.69	0.58	421	411	0.78	2.32	427	407	0.37	0.27	τ(CCCC) R1	τR1 (HCCC) (12), [τ(C2-C1-C6-C5), τ(C3-C2-C1-C6)] (79)
68	-	357.3 m	368	356	312.11	1.27	361	353	2.82	2.14	366	350	3.99	2.66	wNH2 (N26)	twNH2 (N26) (85)
69	-		355	343	9.60	2.20	352	344	3.03	3.31	357	341	3.61	3.76	τ(CCCC) R1	[δ(C4-C12-C13), δ(N26-C15-N30)] (24), [τ(C1-C6-C5-C4), τ_o(Cl11-C2-C6-C1)] (35)
70	-		346	335	3.53	5.87	325	318	4.65	0.28	335	320	8.65	0.03	δ (NCN) R2	[δ(N23-C14-N29), δ(C14-N29-C15)] (55)
71	-		330	319	5.70	0.27	297	290	17.13	1.82	324	309	277.43	1.26	δ(NCN) R2	[δ(N26-C15-N30), δ(C16-C13-N30), δ(C13-N30-C15)] (39), [τ(H18-C16-C13-C12), τ(H22-C19-C16-C13)] (10)
72	-		305	295	149.55	2.34	287	280	149.38	1.30	305	291	24.06	1.45	wNH2 (N23), δ(CCCl11)	[δ(C2-C1-Cl11), δ(C13-C16-C19)] (27), wNH2 (N23) (37)
73	-		297	287	27.37	1.45	281	275	21.09	0.62	291	278	6.50	1.05	wNH2 (N23)	[δ(C2-C1-Cl11), δ(C13-C16-C19)] (30), wNH2 (N23) (41)
74	-		287	277	3.27	1.48	235	230	0.09	2.82	270	257	160.04	1.35	δ(CCC)	δ(C13-C16-C19) (33), [τ(C4-C12-C13-N30), τ(C13-N30-C15-N29), τ_o(N26-N29-N30-C15)] (26)
75	-	230 m	228	220	0.19	4.75	219	214	1.82	0.16	233	223	0.24	3.42	ν(CC)	[γ(C4-C12), ν(C5-C6)] (15), [βR1 (HCC), δ(N29-C15-N30)] (10), τ(H21-C19-C16-C13) (12)
76	-		216	209	6.20	0.04	211	206	4.76	3.12	221	211	5.19	0.05	τ(CNCN) R2	[τ (C13-N30-C15-N29), τ(C14-N29-C15-N29)] (80)
77	-		201	194	0.59	1.72	203	198	213.33	0.64	210	200	0.36	2.53	δ(NCN) R2	[γ(C4-C12), ν(C5-C6)] (12), [δ(N26-C15-N30), δ(C16-C13-N30), δ(C13-N30-C15)] (20)
78	-		163	158	1.42	0.35	179	175	0.39	0.41	171	164	1.85	0.47	τ(CCCN) R2	[τ(C1-C6-C5-C4), τ(Cl11-C2-C6-C1)] (11), [τ(C4-C12-C13-N30), [τ(C13-N30-C15-N29), τ_o(N26-N29-N30-C15)] (14)
79	-		152	147	1.42	0.26	148	145	0.96	0.35	155	148	1.30	0.29	τ(CCCN) R2	[τ(C4-C12-C13-N30), τ(C13-N30-C15-N29), τ_o(N26-N29-N30-C15)] (14)
80	-	102 vs	111	107	0.68	0.83	109	107	1.42	1.01	108	104	0.70	0.75	τ_o(CCNC) R2	δ(C12-C4-C3) (12), [δ(C2-C1-Cl11), δ(C13-C16-C19)] (11), [τ_o(C16-C12-N30-C13), τ(C4-C12-C13-N30), τ(C12-C13-N30-C15), τ(C13-N30-C15-N29)] (50)
81	-		51	50	0.18	0.97	61	60	0.46	1.86	62	59	0.24	1.00	τ_o(CCCC)	[τ_o(C12-C3-C5-C4), τ(C3-C2-C1-C6), τ(C12-C13-C16-C19)] (43), [τ_o(C12-C3-C5-C4), τ(C2-C1-C6-C5), τ(C12-C13-C16-C19)] (13)
82	/		47	46	0.21	2.20	49	48	0.18	4.48	49	47	0.04	2.01	τ(CCCN) R2	[τ(C4-C12-C13-N30), τ(C13-N30-C15-N29)] (63)
83	-		35	34	0.08	1.67	49	48	0.10	4.62	42	40	0.09	1.72	τ_o(CCCC)	[τ_o(C12-C3-C5-C4), τ(C3-C2-C1-C6), τ(C12-C13-C16-C19)] (17), [τ_o(C12-C3-C5-C4), τ (C2-C1-C6-C5), τ(C12-C13-C16-C19)] (51)
84	-		21	20	0.11	8.61	38	37	0.20	3.23	18	17	0.09	7.61	τ(CCCC)	τ(C13-C12-C4-C5) (89)