Journal of Atomic and Molecular Physics

Research Article

Molecular Structure and Vibrational Analysis of 1-Bromo-2-Chlorobenzene Using ab initio HF and Density Functional Theory (B3LYP) Calculations

Table 3

Comparative values of IR intensity and Raman activity between HF/6-31+G (d, p), B3LYP/6-31+G (d, p), and B3LYP/6-311++G (d, p) of 1-bromo-2-chlorobenzene.


S. no.	Observed frequency (cm⁻¹)	Calculated with HF/6-31+G (d, p)		Calculated with B3LYP/6-31+G (d, p)		Calculated with B3LYP/6-311++G (d, p)
S. no.	Observed frequency (cm⁻¹)	IR intensity (Ai)	Raman activity (I)	IR intensity (Ai)	Raman activity (I)	IR activity (I)	Raman intensity (Ai)

1	3070	5.51	234.74	4.11	280.35	3.34	241.41
2	3060	3.84	23.15	3.04	29.11	2.55	62.85
3	3055	8.89	104.63	7.76	121.31	6.52	114.39
4	3030	1.71	49.57	1.56	53.97	1.32	50.37
5	1600	9.54	28.55	11.09	26.93	10.37	23.82
6	1570	4.72	10.62	4.55	11.42	4.385	11.71
7	1460	59.39	2.89	53.84	1.95	55.74	1.80
8	1440	23.59	0.07	19.83	0.08	20.07	0.06
9	1260	5.37	0.20	0.56	9.05	0.56	9.31
10	1170	0.73	1.96	4.53	0.15	4.37	0.09
11	1130	17.33	6.72	0.04	0.54	0.07	5.27
12	1110	12.72	5.38	3.81	2.10	3.90	2.33
13	1105	3.30	16.07	33.39	18.7	33.63	16.32
14	1040	0.02	1.08	0.03	1.32	13.09	42.11
15	1030	12.96	36.80	12.10	42.04	41.75	2.78
16	1010	36.93	7.61	40.70	2.29	0.03	0.09
17	970	1.78	0.18	0.01	0.32	1.34	0.07
18	940	0.32	0.70	1.36	0.27	0.00	0.04
19	860	0.03	0.47	0.02	0.15	68.52	0.00
20	760	84.39	0.62	66.42	0.34	21.66	1.43
21	720	17.54	0.79	18.95	1.43	0.33	0.49
22	650	13.15	9.17	12.70	7.44	12.97	7.01
23	560	0.00	0.03	0.02	0.04	0.04	0.28
24	460	7.97	0.02	7.32	0.04	6.08	13.53
25	440	5.38	15.45	6.01	13.69	4.78	0.07
26	380	0.64	4.54	0.66	3.69	0.07	4.05
27	280	0.48	3.24	0.66	2.50	0.74	2.65
28	240	1.45	0.80	1.41	0.95	1.50	0.62
29	170	0.15	1.08	0.19	1.24	0.15	1.44
30	140	0.04	2.19	0.04	2.59	0.08	2.24