Theoretical Studies of Structure, Spectroscopy, and Properties of a New Hydrazine Derivative

Table 1

Optimized geometrical parameters for compound (1) at (HF/LSDA) methods by using 6-311G basis set.

Geometrical parameters	6-311G
	HF	LSDA
Bond length (Å)
C1–C2	1.371	1.374
C2–C3	1.404	1.407
C3–C4	1.399	1.411
C4–C5	1.379	1.382
C5–C6	1.376	1.380
C6–C1	1.389	1.396
N13–C6	1.436	1.434
N13–O14	1.229	1.265
N13–O15	1.227	1.263
N10–C4	1.447	1.438
N10–O11	1.224	1.267
N10–O12	1.226	1.259
C3–N16	1.365	1.356
N16–N18	1.374	1.365
N18–C19	1.267	1.298
C19–C21	1.479	1.450
C21–C22	1.392	1.398
C21–C23	1.393	1.404
C22–C24	1.383	1.385
C26–C23	1.385	1.384
C28–C26	1.392	1.398
C24–C28	1.392	1.397
C28–N31	1.507	1.488
Bond angle (°)
C1–C2–C3	121.4	120.6
C2–C3–C4	117.2	118.2
C3–C4–C5	121.7	121.0
C4–C5–C6	119.1	118.8
C5–C6–C1	120.9	121.5
C1–C6–N13	119.6	119.2
C5–C6–N13	119.4	119.1
O14–N13–O15	123.5	124.2
C3–C4–N10	122.3	121.5
C5–C4–N10	115.7	116.9
C4–N10–O11	118.1	117.8
C4–N10–O12	117.7	117.7
11–N10–O12	124.0	124.1
C2–C3–N16	118.8	120.4
C4–C3–N16	123.8	121.3
C3–N16–N18	119.0	120.1
N16–N18–C19	120.7	118.0
N18–C19–C21	128.4	126.5
C19–C21–C22	119.5	121.1
C19–C21–C23	121.9	119.8
C21–C22–C24	120.7	120.4
C22–C24–C28	121.0	121.1
C24–C28–C26	118.0	118.2
C28–C26–C23	121.2	121.2
C26–C23–C21	120.5	120.1
C24–C28–C31	120.9	120.9
C26–C28–C31	120.9	120.8