Crystal Structure, Spectroscopy, SEM Analysis, and Computational Studies of N-(1,3-Dioxoisoindolin-2yl)benzamide

Table 4

Comparison of the experimental and calculated vibrational frequencies (cm⁻¹).

Assignments	Experiment	DFT	HF
(N-H)	3350	3460	3462
(C-H) of	3100	3098	3038
(C-H) of	3010	3061	3011
(C=O) of	1790	1778	1843
(C=O) of	1749	1734	1788
(C=O)	1716	1698	1750
(C=C) of	1640	1593	1600
(C=C) of	1601	1568	1583
(N-H)	1488–1530	1480	1509
(N-N)	1384	1373	1433
(C-C) + (N-H)	1284	1225	1244
(C-N) of	1121	1083	1127
(N-H)	879	872	880
(C-H) of	703	689	720
(C-H) of	691	697	717

Note: ν, stretching; γ, rocking; , wagging; s, symmetric; as, asymmetric; R, ring.