Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study

Table 3

Vibrational assignments of amino tetrahydrofuran (modes having high IR intensity only) with B3LYP/6-311 G (d, p).

B3LYP (calculated) unscaled	B3LYP (calculated) scaled	IR (int.)	Vibrational assignments
197	190	48.1062	Rock NH2
378	364	16.1235	Group NH2 bend from joint
778	749	174.8209	Rock NH2
877	845	23.6231	(C–C–H) + (C–C–C)
957	922	65.1906	(C–C–H)
1067	1028	52.4498	Ring deformation
1133	1091	73.4975	(C–C–C)
1443	1390	25.3256	(C–C–H)
1647	1586	38.9601	S(NH2)
2971	2861	74.2781	(C–H)
2993	2882	62.1676	(C–H)
3023	2911	28.6539	(C–H)
3058	2945	64.6532	(C–H)
3095	2980	55.4994	(C–H)
3595	3462	0.4042	(N–H)