. 2020 Feb 27;5(9):4507–4531. doi: 10.1021/acsomega.9b03839

Table 12. Calculated IR and Raman Activity Frequencies of cis-AzoFL with B3LYP/6-31+G(d,p) in the Ground State.

mode no.	sym^a	freq^b	I_IR^c	I_Raman^d	k^e	approximate description of mode^f
1	A	16.10	0.0354	21.1321	0.0010	sci (FL1 wrt FL2) + wag (N=N)
2	B	23.20	0.9214	2.5838	0.0013	twist (FL 1 wrt FL2)
3	A	33.03	0.0118	15.8790	0.0026	twist (FL 1 wrt FL2)
4	B	57.74	1.1551	1.0155	0.0115	defm FL ring + oop (CH)
5	A	81.21	0.0049	5.9617	0.0219	twist FL1 + twist FL2 + wag (N=N)
6	A	114.28	0.3861	56.0888	0.0453	roc FL ring + oop defm + twist (N=N)
7	B	128.35	0.2046	4.2641	0.0424	twist ring + oop (CHs)
8	A	149.78	0.4114	12.4845	0.0496	twist ring + oop (CHs)
9	B	150.11	2.7730	0.1719	0.0652	twist ring + oop (CHs)
10	B	196.72	13.3724	0.6190	0.1326	wag (ring A, C) + wag (N=N) + wag (ring A′, C′)
11	A	204.52	0.1416	1.1113	0.1282	tor ring (A, C) + (A′,C′)
12	A	236.47	0.0025	28.4148	0.1555	sci (A, C) + wag (CNNC) + sci (A′, C′)
13	B	243.51	5.7391	0.9453	0.0752	defm ring + oop (C₉H) + oop (CHs)
14	A	247.94	6.4319	26.3393	0.0851	defm ring + oop (CHs)
15	B	285.45	3.3517	10.0966	0.2542	defm ring + defm (CNNC)
16	A	310.85	0.2273	251.3607	0.3552	defm ring + defm (CNNC)
17	B	322.27	13.0652	0.7972	0.3900	twist ring + ip (CNNC)
18	B	366.62	0.6868	0.9933	0.5795	ip (ring + CNNC)
19	A	400.35	1.3971	202.2271	0.4316	wag (ring A, C)+ wag (N=N) + oop (CHs)
20	B	425.73	13.7947	4.7201	0.3012	wag (FL 1 + FL2)
21	A	438.84	1.0108	0.2072	0.3462	wag (A, C) + wag (FL1, FL2)
22	B	440.49	1.2049	0.8478	0.3341	defm ring + rot (C₉H)
23	A	441.40	0.4384	6.0995	0.3370	twist ring + ip C₉H
24	A	481.22	0.0118	190.0508	0.6275	tor ring + twist (N=N) + defm C₉H
25	B	493.78	0.9959	4.4919	0.5385	defm CCC + oop (CNNC)
26	B	507.46	5.8230	0.0114	0.5664	Oop (CCC)
27	A	514.04	1.2477	6.5145	0.6680	twist FL1 + twist FL2 + oop (N=N) + defm C₉Hs
28	A	535.70	0.8259	158.0208	0.7761	twist FL1 + twist FL2 + oop (N=N)
29	B	537.59	0.3535	1.7202	1.0500	ring tors + ip (N=N)
30	A	560.82	0.3996	31.3759	1.0440	ring tor + oop (CCC) + ip (CCC)
31	B	570.01	0.3014	2.2451	1.0294	defm (CCC) + ip (CNNC) + ip (C₉Hs)
32	B	585.51	1.5405	13.0525	0.7889	twist (FL1 wrt FL2) + defm (CNNC)
33	A	597.31	5.4282	57.6224	1.1750	CCC defm + oop (CNNC)
34	A	634.99	5.3238	285.0074	0.9178	wag (CHs ring A + CHs ring A′) + twist (ring C + C′)
35	B	648.25	7.4542	0.0203	1.6524	defm CCC + defm CNN
36	A	664.35	0.2260	69.2317	1.5363	defm CCC + sci (ring A, A′) + twist (N=N)
37	B	699.46	4.7357	10.6299	1.2211	defm CCC + defm CNN + defm (H–C₉–H)
38	A	703.54	0.0008	3.5729	1.7322	defm CCC + wag (CNNC)
39	B	711.51	2.9284	0.2414	1.3482	ip (CNNC) + mixing of ip + oop CHs
40	A	717.21	0.0938	52.0916	0.9457	tor CNNC + twist (CHs ring A, CHs ring C) + twist (CHs ring A′, CHs ring C′)
41	B	740.14	32.3067	4.5337	0.5761	wag (CHs of ring C+ CHs of ring C′) + twist (ring C wrt C′) + twist (C₉Hs)
42	A	746.57	33.9975	48.0180	0.5371	wag (CHs of ring C, CHs of ring C′) + twist (C₉Hs) + twist (CHs of ring A, ring A′)
43	B	759.94	14.0169	33.7320	1.3485	breathing (FL1 + FL2)
44	A	768.83	0.5835	104.4676	1.9254	defm CCC
45	B	775.17	97.4902	0.6544	0.7040	wag (CHs of A, CHs of C) + wag (CHs of A′, CHs of C′) + twist (FL 1 wrt FL2)
46	A	782.63	12.2314	19.2813	0.8340	wag (FL1 wrt FL2) + ip (C₉Hs)
47	B	817.47	19.7106	55.4728	0.9403	twist (CHs of A, CHs of C) + twist (CHs of A′, CHs of C′) + oop (CNN)
48	A	834.03	0.0093	64.5449	1.7862	defm (CCC) + ip C₉Hs
49	B	836.07	0.4532	16.7616	1.8038	defm CCC (FL1 + FL2) + ip (HC₉H)
50	A	844.32	3.5224	147.8764	0.6390	wag (C₃H, C₄H) + wag (C_3′H, C_4′H)
51	B	858.96	37.5160	69.5819	0.8108	twist (C₁H, C₃H), twist (C_1′H, C_3′H), wag (C₃H, C₄H) + wag (C_3′H, C_4′H) + defm (CNN)
52	A	876.08	0.0805	1.1247	0.6205	oop (CH of ring C + CH of ring C′)
53	B	876.82	2.0257	4.6846	0.6344	oop (CH of ring C) + oop (CH of ring C′)
54	A	896.50	3.9054	44.8419	0.7112	wag (C₁H wrt C_1′H)
55	B	905.64	28.6929	11.4053	0.8903	twist (C₁H, C_1′H), defm (CNNC)
56	A	915.04	0.2439	159.0103	1.9629	defm CCC + sci (C₁H, C₉H) + sci (C_1′H, C_9′H) + wag (N=N)
57	B	935.55	1.2191	60.3666	1.9948	ip (C₉H + C_9′H) + ip (CCC + CCN + CNN)
58	A	943.50	0.4601	0.6865	0.7927	twist (CHs FL1 + CHs FL2)
59	B	944.14	3.5314	0.1416	0.7962	twist (CHs FL1) + twist (CHs FL2)
60	B	963.21	10.4801	2.5244	0.7617	twist (C₃H, C₄H) + twist (C_3′H,C_4′H)
61	A	963.32	0.2611	12.4265	0.7626	twist (C₃H, C₄H) + twist (C_3′H, C_4′H)
62	B	974.85	3.0234	1.2928	1.0137	twist (CHs FL1 + CHs FL2)
63	A	974.89	2.5418	8.6102	1.0040	twist (CHs FL1 + twist CHs)
64	B	991.63	0.1159	0.3457	0.7476	twist (CHs ring C + CHs ring C′)
65	A	991.65	0.0290	1.2768	0.7476	twist (CHs ring A) + twist (CHs ring A′)
66	A	1020.15	0.8340	28.3434	4.2962	ip (CCC) + ip (CC)
67	B	1020.18	8.3474	0.2482	4.3072	ip (CCC) + ip (CC) ip CH)
68	A	1049.36	5.1414	207.8673	1.3839	ip (CHs) + ip (CCCC)
69	B	1049.46	2.5014	26.8516	1.3826	ip (CCCC) + CHs ip
70	A	1103.13	0.0056	1454.4185	1.4552	sci (C₁H, C₃H) + sci (C_1′H, C_3′H) + ip (CCC)
71	B	1113.52	4.1562	176.5421	1.5513	sci (C₁H, C₃H) + sci (C_1′H, C_3′H)
72	A	1126.01	0.9559	45.0660	1.3721	ip (CHs FL1 + CHs FL2)
73	B	1128.52	2.6721	22.3835	1.3585	ip (CHs)
74	B	1155.73	4.1544	0.8568	1.1050	ip (C₉Hs + C_9′Hs)
75	A	1156.95	0.2232	7.4892	0.9379	ip (C₉Hs + C_9′Hs) + sci (C₃H, C₄H) + sci (C_3′H, C_4′H)
76	B	1158.02	0.8281	1.5203	0.9553	sci (CHs) + roc (CHs)
77	A	1159.84	0.7999	2.2940	1.1079	sci (C₃H, C₄H) + sci (C₃H, C₄H) + rot (C₉Hs, C_9′Hs)
78	A	1180.51	0.1856	60.0919	0.9888	sci (CHs ring C + C′+ C₉H+ C_9′H)
79	B	1180.70	1.1577	9.0697	0.9804	ip (CHs ring C + C′)
80	A	1197.11	0.9682	166.3222	1.5546	ip (CHs ring C + C′) + ip (C₉Hs + C_9′Hs)
81	B	1198.66	10.8312	0.0735	1.6174	ip (CHs ring C + C′) + ip (C₉Hs + C_9′Hs)
82	A	1209.59	2.2357	1118.7989	2.4233	defm (CCC) + ip CHs + sym str CN
83	B	1215.31	8.1421	185.1219	2.3385	ip CCC + ip CHs + asym str CN
84	B	1224.42	8.8441	11.8070	1.5404	ip CHs
85	A	1224.43	1.3426	35.1919	1.5615	ip CHs
86	A	1260.81	0.5616	1171.3536	2.3165	ip CHs + breathing (FL1, FL2) + sym str CN
87	B	1261.34	6.3533	368.2336	2.4705	ip (CHs) + breathing (FL1, FL2 ring) + asym str CN
88	B	1311.72	8.2546	94.3526	1.8547	ip CHs
89	A	1313.53	0.0144	270.3249	1.7991	ip CHs
90	B	1330.04	1.1844	153.2975	1.7712	roc (CHs ring C + C′) + ip (CHs + CCC)
91	A	1330.52	0.0032	536.8398	1.7683	ip CHs
92	B	1345.36	33.9201	100.7305	6.3844	str Ar (C=C)
93	A	1351.73	5.0802	163.4050	7.3540	str Ar (C=C) + ip (C₉H + C_9′H)
94	B	1378.91	4.1174	94.8485	4.7393	str Ar (C=C), (breathing B, B′) + ip CHs
95	A	1380.86	1.1511	530.3869	4.8915	str Ar (C=C), (breathing B, B′) + ip CHs
96	B	1452.45	9.4167	12.3591	1.5043	sci (C₉Hs + C_9′Hs)
97	A	1452.55	0.9079	42.8585	1.5021	sci (C₉Hs + C_9′Hs)
98	B	1459.31	12.2895	23.2562	3.9503	sci CHs + ip CC
99	A	1459.79	10.1687	345.8181	3.7889	sci CHs + str C=C
100	A	1486.39	3.2886	101.6084	3.0486	sci (CHs FL1 wrt CHs FL2) +roc CHs
101	B	1487.37	31.3337	2.0133	3.0645	roc all CHs
102	B	1501.64	7.8461	125.2425	3.5549	roc CHs + sci CHs
103	A	1502.81	6.7233	490.6604	3.6339	str Ar (C=C) + roc CHs
104	A	1514.83	0.9425	170.6483	4.0351	str Ar (C=C) + roc CHs
105	B	1515.05	5.6894	283.2436	4.0391	str Ar (C=C) + sci C₉Hs + roc CHs
106	A	1581.21	77.5397	6875.2755	4.6318	str Ar (C=C) + str N=N + roc CHs
107	B	1601.91	0.4325	130.5009	9.6223	str Ar (C=C) + roc CHs
108	A	1614.82	9.2285	598.8006	10.9474	str Ar (C=C) + str N=N + roc CHs
109	B	1625.92	2.1664	26.2751	9.5054	str Ar (C=C)
110	A	1626.08	0.3527	79.5832	9.6688	str Ar (C=C)
111	B	1651.10	1.4909	2076.4003	10.6608	str Ar (C=C)
112	A	1653.75	1.6761	2460.3547	10.5096	str Ar (C=C), str N=N, ip CH, defm CCC
113	B	1654.53	8.4589	98.6487	10.7875	Ar (C=C), ip CH, defm CCC
114	A	1657.49	0.6588	981.3998	11.8993	str Ar (C=C), str N=N, ip CH, defm CCC
115	B	3033.87	21.7959	64.7313	5.7495	sym str (C₉Hs, + C_9′H) + asym str (C₉H wrt C_9′Hs)
116	A	3033.89	7.3265	388.4236	5.7496	sym str (C₉Hs, + C_9′H) + sym (C₉Hs wrt C_9′H)
117	A	3063.31	3.2802	136.3858	6.0937	asym str (C₉Hs, + C₉′Hs) + asym str (C₉Hs wrt C_9′Hs)
118	B	3063.31	7.8622	56.9552	6.0937	asym str (C₉Hs, + C₉′Hs) + sym str (C₉Hs wrt C_9′Hs)
119	B	3174.81	14.7400	40.7724	6.4521	str CHs ring C + str CHs ring C′
120	A	3174.83	0.2286	51.5632	6.4522	str CHs ring C + str CHs ring C′
121	B	3181.12	2.5596	68.7996	6.4898	str CHs ring C + str CHs ring C′
122	A	3181.12	4.9886	184.4987	6.4898	str CHs ring (C + C′)
123	B	3186.67	6.7277	12.6357	6.5170	asym str (C₄H, C_4′H)
124	A	3186.82	4.5728	22.0377	6.5177	str (CHs)
125	B	3190.95	5.9328	78.6016	6.5459	asym str (C₁H, C_1′H)
126	A	3190.97	6.0211	138.6614	6.5461	sym str (C₁H, C_1′H)
127	B	3192.37	42.6610	108.7342	6.5613	asym str (CHs ring C, C′)
128	A	3192.40	2.5487	184.9013	6.5612	asym str (CH ring C + CH ring C′)
129	B	3204.14	32.2569	178.3448	6.6365	sym str (CHs ring C + CHs ring C′) + asym str (CHs ring C, CHs ring C′)
130	A	3204.20	30.1293	552.0913	6.6367	sym str (CH ring C + CH ring C′)
131	A	3215.99	0.0045	116.4154	6.6591	sym str (C₃H, C₄H) + sym (C_3′H, C_4′H) + sym str (C₃H, wrt C_3′H)
132	B	3216.10	8.9671	1.6723	6.6601	sym str (C₃H, C₄H), sym str (C_3′H, C_4′H) + asym str (C₃H, wrt C_3′H)

sym, symmetry.

Vibrational frequencies in cm^–1.

Infrared intensities in km/mol.

Raman scattering activities in A⁴/AMU.

k, force constants in mDyne/A.

defm, deformation; tor, torsion; str, stretching; sym, symmetric; asym, asymmetric; oop, out-of-plane bending; ip, in-plane bending; sci, scissoring; roc, rocking; wag, waging; wrt, with respect to.