. 2020 Feb 27;5(9):4507–4531. doi: 10.1021/acsomega.9b03839

Table 9. Calculated IR and Raman Activity Frequencies for trans- and cis-DZ by Present Different Methods.

		AM1			HF^b				DFT^c
	mode^a	freq^d	I_IR^e	k^f	freq^d	I_IR^e	I_Raman^g	k^f	freq^d	I_IR^e	I_Raman^g	k^f
trans-DZ	oop HNN	1237.39	65.74	0.9696	1466.02	109.99	0.00	1.3354	1344.41	95.85	0.00	1.1446
	ip HNN	1275.21	67.35	1.0298	1452.15	111.62	0.00	1.3610	1348.65	74.67	0.00	1.1518
	HNNH defm	1620.30	0.00	1.9728	1733.40	0.00	14.65	2.1834	1596.94	0.00	11.23	2.0720
	str N=N	2162.06	0.00	34.4968	1896.02	0.00	26.30	27.2443	1659.03	0.00	19.23	9.8621
	sym str NH	3280.27	0.00	6.7102	3592.80	0.00	239.56	8.1736	3251.63	0.00	277.76	6.6818
	asym. str NH	3312.97	6.68	6.9504	3626.00	2.54	0.00	8.3259	3280.65	21.98	0.00	6.8154
cis-DZ	oop HNN	1289.82	58.36	1.0062	1399.11	0.00	0.58	1.3724	1269.07	0.00	1.74	1.1291
	HNNH sci	1282.31	0.00	1.2137	1489.89	0.01	12.91	1.3311	1354.10	1.64	22.19	1.1166
	HNNH roc	1494.39	4.10	1.8079	1687.61	79.89	1.49	2.2188	1538.87	42.00	1.95	1.8468
	str N=N	2169.63	19.80	27.9352	1892.56	5.84	24.58	25.4603	1662.43	6.60	9.25	16.9573
	asym str. NH	3225.57	13.76	6.5184	3486.24	26.86	139.74	7.6871	3088.26	79.74	207.53	6.0310
	sym. str. NH	3261.52	13.08	6.7251	3555.23	13.23	129.71	8.0195	3185.08	51.12	163.88	6.4231

Approximate description of mode; defm, deformation; tor, torsion; str, stretching; sym, symmetric; asym, asymmetric; oop, out-of-plane; ip, in-plane; sci, scissoring; roc, rocking.

HF/6-31+G(d,p).

B3LYP/6-31+G(d,p).

Vibrational frequencies in cm^–1.

Infrared intensities in km/mol.

k, force constants in mDyne/A.

Raman intensities in Å⁴/AMU.