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

Table 4

Standard deviation of frequencies by HF/DFT (B3LYP/) at 6-31+G (d, p) and 6-311++G (d, p) basis sets.

S. no.	Basic set; levels	Total; values	Average	Standard; deviation	Deviation; ratio
	Experimental	34710	1157
1	HF/6-311+; (d, p)	38483	1282	88.93
2	B3LYP/6-31+; (d, p)	35961	1199	30.61	2.90
3	B3LYP/6-311++; (d, p)	35288	1176	30.82	2.88