Table 11. Calculated IR and Raman Activity Frequencies of trans-AzoFL with B3LYP/6-31+G(d,p) in the Ground State.

mode no.	syma	freqb	IIRc	IRamand	ke	approximate description of modef
1	A	15.40	0.1306	0.0000	0.0006	twist (FL1 wrt FL2)
2	A	20.19	0.1109	0.0000	0.0013	wag (FL1 wrt FL2) + wag (N=N)
3	B	35.05	0.3784	0.0000	0.0044	tor FL ring
4	B	47.18	0.0000	2.9250	0.1080	defm FL ring + oop (CH)
5	A	101.53	0.0041	0.0000	0.3050	defm FL ring + oop (CH) + oop (N=N)
6	A	122.77	0.0000	9.8997	0.0539	tor FL ring
7	B	125.22	0.0000	2.0646	0.0568	defm ring + oop (CH) + oop (N=N)
8	B	134.25	0.0000	0.0527	0.0408	defm ring + oop (CH)
9	A	137.57	0.3727	0.0000	0.0422	defm ring + oop (CH)
10	A	165.20	0.0000	2.8101	0.1067	tor ring
11	B	206.31	7.5155	0.0000	0.1305	tor ring (A, C) + (A′, C′)
12	B	240.13	0.0000	1.5216	0.1119	ring defm + twist (N=N) + oop (CH)
13	A	243.89	16.1469	0.0000	0.0805	defm ring + oop (C9H)
14	B	250.70	0.0000	1.1733	0.1230	defm ring + twist (N=N) + oop (CH)
15	A	256.87	0.0646	0.0001	0.1974	defm ring + oop (N=N) + oop (CH)
16	A	287.18	0.0000	11.3418	0.2415	sci ring (A, C) + (A′, C′) + tor (CNNC)
17	B	346.18	0.0000	8.1400	0.3737	twist ring + twist (N=N)
18	B	378.25	2.3707	0.0000	0.7009	ip (ring + N=N)
19	A	384.53	1.5695	0.0000	0.4152	wag (ring A, C) + wag (N=N) + oop (CH)
20	B	430.51	0.0000	0.3769	0.3059	twist (FL1, FL2)
21	A	433.15	11.5592	0.0000	0.3052	wag (FL1, FL 2)
22	A	445.17	0.0997	0.0000	0.3415	ring defm + rot (C9Hs)
23	B	448.40	0.0000	2.1609	0.3527	twist ring
24	B	466.63	26.6329	0.0000	0.6957	tor ring
25	A	480.19	0.0000	7.5415	0.8080	defm angle
26	B	506.58	0.0000	0.7934	0.4932	twist FL1 + twist FL2 + twist (N=N)
27	A	513.21	0.0000	5.0313	0.6578	sci FL1 + sci FL2 + ip (N=N)
28	A	524.41	0.0087	0.0000	0.5675	twist FL1 + twist FL2+ wag (N=N)
29	B	547.75	1.2942	0.0000	0.9779	tors ring + ip (N=N)
30	A	557.17	0.0000	31.4107	1.0816	tor ring
31	B	571.35	9.1429	0.0000	1.0384	sci (FL1 wrt FL2) + ip (N=N)
32	B	582.70	0.0000	0.3227	0.6431	twist (FL1 wrt FL2)
33	B	595.31	0.0467	0.0000	1.4851	CCC defm + ip (CNNC)
34	A	623.01	4.8431	0.0001	0.7032	wag (ring A + ring A′) + twist (ring C, C′)
35	A	648.30	0.0000	91.0341	1.6913	defm CCC + defm CCN
36	B	660.49	26.9341	0.0000	1.6296	defm CCC + sci (ring A, A′) + ip (N=N)
37	A	675.62	0.0000	22.4051	1.6754	defm CCC + defm CCN
38	B	708.48	0.0000	2.3301	1.0291	twist (FL1 wrt FL2)
39	A	716.97	0.1941	0.0000	0.9115	wag (ring A, ring A′) + wag (ring C, C′) + twist (ring A, C) + twist (ring A, C′)
40	B	733.72	14.7894	0.0000	1.7404	defm CCC + ip (CNN)
41	B	743.38	0.0000	0.1909	0.5322	wag (ring CH of ring C, C′) + twist (ring C, ring C′)
42	A	747.36	110.7069	0.0000	0.5334	wag (CH)
43	A	758.63	0.0000	271.7288	1.8586	breathing (FL1 + FL2)
44	B	773.10	0.9828	0.0000	1.9565	defm CCC
45	B	781.15	0.0000	18.5025	0.7666	twist (FL1 wrt FL2)
46	A	784.35	50.9480	0.0000	0.8703	wag (FL1 wrt FL2) + rot (C9H)
47	A	830.40	0.0000	150.7548	1.6810	defm CCC + ip (CNN)
48	B	837.65	1.1534	0.0000	1.9166	Defm (CCC)
49	B	850.84	0.0000	0.7253	0.6349	twist (ring A, ring A) + wag (CH of ring A, ring A′)
50	A	854.15	30.9248	0.0007	0.6399	wag (CH) + wag (ring A, A′)
51	A	864.12	0.0000	211.1922	2.7803	defm [(CNN) + (CCC)]
52	B	876.04	0.0000	0.9303	0.6194	wag (CH of ring C, C′)
53	A	876.38	0.4976	0.0000	0.6233	twist (CH of ring C, C′)
54	B	901.99	0.0000	0.2642	0.6911	twist (CH ring A, CH ring A′)
55	A	905.86	18.6493	0.0000	0.7332	Wag (CH ring A, A′)
56	B	945.51	0.0000	0.9680	0.7815	twist CH ring C + twist CH ring C′+ twist (FL1, FL2)
57	A	946.12	2.4263	0.0000	0.7810	CH Ring
58	B	957.95	4.9996	0.0000	1.6768	roc (CH ring A, CH ring A′)
59	A	962.52	0.0000	25.2250	1.9971	str (CC) + defm (CNN, ring A, ring A′)
60	B	972.04	0.0000	0.6574	0.9856	twist (ring A, C) + wag (FL1 + FL2)
61	A	972.60	11.8089	0.0000	1.0041	twist (ring A, C) + twist (A′, C′) + twist (FL1, FL2)
62	B	984.72	0.0000	1.7196	0.7933	twist (ring A + A′)
63	A	985.26	0.2813	0.0001	0.7891	twist A + twist A′
64	B	992.07	0.0000	2.3310	0.7479	twist (ring C + ring C) + twist (FL1, FL2)
65	A	992.08	0.1066	0.0000	0.7479	twist (ring C) + twist (ring C′)
66	A	1020.42	0.0000	279.0661	4.3569	ip (CCC) + ip (CC)
67	B	1020.57	17.0765	0.0000	4.3326	Ip (CCC)
68	A	1049.26	0.0000	661.2481	1.3802	ip (CHs) + ip (CCC)
69	B	1049.38	5.8000	0.0000	1.3780	Ip (CCC)
70	A	1107.31	0.0000	10612.1266	1.5274	ip (CH) + ip (CCC) + sym str C–N
71	B	1115.72	23.0272	0.0000	1.4555	ip (CHs)
72	A	1128.81	0.0000	1479.4138	1.3370	ip (CHs)
73	B	1130.87	8.1503	0.0000	1.2852	sci (CHs)
74	B	1156.71	0.0000	9.7794	0.8964	ip (C9Hs + C9′Hs)
75	A	1156.84	0.0250	0.0007	0.8968	ip (C9Hs + C9′Hs)
76	A	1159.19	0.0000	435.9443	1.0448	sci (CHs) + roc (CHs)
77	B	1165.34	1.7000	0.0000	1.0925	sci (CHs) + roc (CHs)
78	A	1181.07	0.0000	142.5714	0.9725	sci (CHs) + asym sci (FL1, FL2 CHs)
79	B	1181.39	7.2494	0.0000	0.9680	asym sci (CHs FL1, FL2)
80	A	1200.55	0.0000	104.9316	1.6617	ip (CCC) + sci (CHs C9Hs + C9′Hs)
81	B	1202.04	3.5008	0.0000	1.7514	sci (CHs C9Hs + C9′Hs) + ip (CCC)
82	A	1209.63	0.0000	12583.3187	3.1893	ip (CCC) + sci CHs + roc CHs + sym str (C–N)
83	B	1222.40	56.0718	0.0000	1.8815	ip CHs
84	A	1225.19	0.0000	745.0504	1.5251	ip CHs
85	B	1231.20	54.5108	0.0000	1.7872	sci CHs + roc CHs + breathing (FL1, FL2) + asym str C–N
86	A	1264.60	0.0000	12036.5886	2.5479	sci CHs + breathing (FL1, FL2) + sym str C–N
87	B	1289.01	75.3458	0.0000	3.1057	roc (CH) + breathing (A, A′ ring) + asym str (C–N).
88	B	1308.45	1.8658	0.0000	1.8966	roc CHs
89	A	1313.87	0.0000	7.1549	1.8008	roc CHs
90	A	1330.98	0.0000	4202.1486	1.8113	roc CHs
91	B	1332.51	4.3273	0.0000	1.9298	roc CHs
92	B	1356.62	20.1559	0.0000	7.4855	roc CHs
93	A	1360.72	0.0000	1265.4991	7.6120	str Ar (C=C) + ip CC
94	B	1381.32	28.0791	0.0000	4.9607	breathing B, B′ ring, roc CHs + sci CHs
95	A	1383.50	0.0000	6199.7816	5.3489	ip CCC
96	A	1452.84	0.0000	1222.2265	1.4355	sci C9Hs + asym CHs (FL1, FL2)
97	B	1453.11	15.7754	0.0000	1.4073	sci (C9Hs + C9′Hs)
98	A	1463.43	0.0000	328.5309	4.9904	sci CHs + ip CC
99	B	1465.09	23.0809	0.0000	5.0421	sci CHs + str Ar (C=C)
100	A	1484.09	0.0000	11663.8821	3.1207	sci (CHs FL1 wrt CHs FL2) + roc CHs
101	B	1490.76	28.1557	0.0000	3.1617	roc all CHs
102	A	1497.01	0.0000	13011.3686	4.1202	roc CHs + str N=N + sci CHs
103	B	1502.90	4.2781	0.0000	3.7202	str Ar (C=C) + roc CHs
104	A	1513.48	0.0000	521.0812	4.3967	str Ar (C=C) + str N=N + roc CHs
105	B	1520.07	20.6099	0.0000	4.3109	str Ar (C=C) + sci C9Hs + roc CHs
106	A	1529.83	0.0000	28230.3369	7.2216	str Ar (C=C) + str N=N + roc CHs
107	B	1604.96	17.9432	0.0000	10.0612	str Ar (C=C) + roc CHs
108	A	1613.87	0.0000	141.7826	11.2227	str Ar (C=C) + str N=N + roc CHs
109	B	1625.55	3.3940	0.0000	9.5645	str Ar (C=C)
110	A	1625.72	0.0000	210.1051	9.7473	str Ar (C=C)
111	B	1652.38	32.7979	0.0000	10.3799	str Ar (C=C)
112	A	1653.34	0.0000	9012.2045	10.4304	str Ar (C=C) + str (N=N)
113	B	1655.07	77.6056	0.0000	11.0443	str Ar (C=C)
114	A	1658.61	0.0000	7430.5054	11.7092	str Ar (C=C) + str (N=N)
115	B	3033.36	25.8446	0.0001	5.7475	sym str (C9Hs + C9′Hs) + asym str (C9Hs wrt C9′Hs)
116	A	3033.37	0.0000	387.4819	5.7475	sym str (C9Hs + C9′Hs) + sym str (C9Hs wrt C9′Hs)
117	B	3062.81	0.0000	176.3528	6.0918	asym str (C9Hs + C9′Hs) + sym str (C9Hs wrt C9′Hs)
118	A	3062.82	12.3280	0.0004	6.0918	asym str (C9H + C9′H) + asym str (C9Hs wrt C9′Hs)
119	B	3174.85	15.1999	0.0000	6.4524	asym str CHs
120	A	3174.87	0.0000	84.2479	6.4525	(sym + asym) str CHs
121	B	3181.31	13.2558	0.0000	6.4913	asym str (CH)
122	A	3181.32	0.0000	335.5393	6.4913	asym str CHs
123	B	3184.62	17.9921	0.0000	6.5110	asym str CHs
124	A	3184.72	0.0000	126.8227	6.5114	asym str (C4H, C4′H)
125	A	3192.56	0.0000	370.0879	6.5627	sym str (FL1, FL2 CHs)
126	B	3192.56	52.0569	0.0000	6.5627	asym str (FL1, FL2 CHs)
127	B	3194.96	5.4030	0.0000	6.5625	asym str (C1Hs, C1H)
128	A	3195.04	0.0000	138.1649	6.5632	sym str (C1H, C1H)
129	B	3204.19	82.7763	0.0000	6.6368	asym str (CH ring C, CH ring C′)
130	A	3204.26	0.0000	925.6424	6.6370	sym str (CH FL1 + CH FL2)
131	A	3226.84	0.0000	79.2692	6.6985	sym str (C3H, C3′H)
132	B	3226.98	4.7576	0.0000	6.6996	asym str (C3H, C3′H) + sym str (C4H, C4′H) + asym str (C3H, C3′H)

^asym, symmetry.

^bVibrational frequencies in cm^–1.

^cInfrared intensities in km/mol.

^dRaman scattering activities A⁴/AMU.

^ek, force constants in mDyne/A.

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