Molecular Modeling of Acidic Treated PSTM-3T Polymer for Removal of Heavy Metal Ions by Experimental and Computational Studies

Table 2

The comparison of experimental (in Figure 2) and theoretical frequencies of PSTM-3T. The percentage of relative deviation of model in different frequencies is shown in parenthesis.

Groups	Wavenumbers [1/cm]		Δ [%]
	Exp.	Cal.
CS	580.57	562.64	−3.09
	692.41	728.57	+5.22
NH	1560.41	1542.81	−1.13
	3373.50	3552.03	+5.29
	3388.93	3560.54	+5.06
CN	1631.78	1556.77	−4.01