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

Table 2

Observed and HF/DFT (LSDA) with 6-311G level calculated vibrational frequencies of compound (1).

Experimental	HF; 6-311G	Int. (IR)	LSDA; 6-311G	Int. (IR)	Vibrational assignments
3447	3814	66	3353	123	νNH
3311	3410	2	3150	8	νsCH
—	3361	8	3115	1	νasCH
3103	3356	3	3113	16	νsCH
—	3345	11	3100	6	νCH
—	3331	15	3080	1	νasCH
—	3242	23	3058	7	νasCH3
—	3161	39	2954	13	νsCH3
1615	1799	20	1642	113	νsC–C + βCH
1591	1873	9	1615	4	νsC–C + βCH + νsC–N
1511	1792	382	1608	38	νsC–N + βCH + βNH
1509	1741	7	1585	3	νC–C + βCH + βNH
1419	1681	54	1552	25	βCH
1366	1607	196	1493	34	βNH + νasNO2 + βCH
1331	1562	5	1450	76	νasNO2 + βCH
1257	1489	544	1305	690	βNH + νsNO2 + βCH
1092	1145	121	1066	61	νN–N + βCH+ βNH
1008	1136	1	1001	13	γCH
908	890	16	795	8	δNO2
831	873	7	759	8	γCN + γCH
740	811	23	713	8	ωNO2 + γCH
705	720	1	655	4	βC–C–C + βC–NO2+ ωNO2
508	571	30	487	34	γCH + γNH