Molecular Modeling and Spectroscopic Studies of Benzothiazole

Table 3

Comparative values of IR and Raman intensities between HF/6-311G++(d, p) and B3LYP/6-311G++(d, p) of benzothiazole.

HF/6-311G (d, p)		HF/6-311++G (d, p)		B3LYP/6-311++G (d, p)
IR intensity	Raman intensity	IR intensity	Raman intensity	IR intensity	Raman intensity
8.55	31.44	7.69	16.97	12.75	32.04
0.87	10.21	1.58	7.93	1.23	7.36
1.11	15.00	1.26	14.27	1.19	13.42
14.98	26.31	17.53	25.42	22.89	22.11
1.14	24.06	0.97	16.81	1.513	19.92
12.88	9.86	11.17	7.72	10.50	5.311
0.17	6.11	2.07	3.90	1.79	4.11
6.63	3.63	5.86	3.62	6.73	2.43
3.04	2.78	4.66	2.08	4.05	2.15
4.84	5.27	5.06	5.14	5.06	2.90
16.16	8.09	14.71	9.23	18.48	11.02
20.38	6.69	26.21	3.72	23.66	1.91
14.24	3.81	15.91	3.61	10.31	3.08
88.08	0.38	78.09	4.38	78.12	0.52
11.60	18.23	24.84	13.09	17.20	4.92
12.48	4.88	10.48	10.79	2.23	1.10
15.42	2.25	16.04	6.34	10.29	9.35
0.58	1.192	5.73	2.50	13.25	17.50
12.94	2.06	7.02	1.59	1.43	1.99
3.15	1.57	4.43	1.34	1.70	2.25
2.39	0.65	0.82	0.11	7.34	18.81
3.40	0.08	8.71	3.65	1.30	7.484
12.76	5.03	16.28	9.62	8.45	1.82
1.98	0.18	1.16	0.13	7.05	0.10
0.07	2.50	1.02	2.27	16.98	4.84
34.14	3.30	40.98	3.72	7.68	0.81
27.04	0.98	14.87	1.57	8.36	1.87
6.66	0.87	29.51	0.63	19.58	0.29
10.29	9.44	13.58	13.94	9.66	13.7
16.35	3.27	8.27	2.84	0.99	1.65
98.69	9.45	112.55	19.48	108.78	11.77
0.30	2.40	0.15	1.97	0.06	2.14
7.94	6.26	4.21	5.60	4.37	10.42
13.26	10.55	9.96	9.44	3.21	6.44
23.65	2.74	14.21	2.44	10.14	3.24
23.43	15.30	12.95	13.86	9.55	16.75