Synthesis, Structural, Spectroscopic, and Hirshfeld Surface Analysis, and DFT Investigation of Benzaldehyde Semicarbazone

Table 2

Experiment and theoretical binding energies of BDSC crystals are compared.

Atoms with numbering	Experimental bond length (Å)	Theoretical bond length (Å)
O(2)-C(1)	1.22	1.244
N(3)-C(2)	1.28	1.273
N(3)-N(2)	1.35	1.369
N(2)-C(1)	1.39	1.353
N(2)-H(2A)	1.01	0.860
N(1)-C(1)	1.36	1.322
N(1)-H(1A)	1.00	0.940
N(1)-H(1B)	1.00	0.860
C(3)-C(8)	1.40	1.384
C(3)-C(4)	1.40	1.387
C(3)-C(2)	1.46	1.448
C(2)-H(2)	1.09	0.930
C(8)-C(7)	1.39	1.375
C(8)-H(8)	1.08	0.930
C(4)-C(5)	1.39	1.372
C(4)-H(4)	1.08	0.930
C(7)-C(6)	1.40	1.370
C(7)-H(7)	1.08	0.930
C(5)-C(6)	1.39	1.373
C(5)-H(5)	1.08	0.930
C(6)-H(6)	1.08	0.930