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

Table 10. Calculated IR and Raman Scattering Activities for trans- and cis-DFDZ by Present Different Methods.

		AM1			HF^b				DFT^c
	mode^a	freq^d	I_IR^e	k^g	freq^d	I_IR^e	I_Raman^f	k^g	freq^d	I_IR^e	I_Raman^f	k^g
trans-DFDZ	ip FNN	338.64	9.70	1.0649	484.39	14.22	0.00	1.7041	418.81	11.95	0.00	1.2131
	oop FNN	345.83	0.51	1.1107	428.37	4.77	0.00	2.1789	361.41	2.82	0.00	1.6292
	defm FNNF	597.41	0.00	3.7344	707.74	0.00	12.06	5.4027	604.31	0.00	13.59	3.9914
	asym. str NF + ip N=N.	1304.92	121.86	15.8130	1205.13	309.84	0.00	13.4871	996.45	269.08	0.00	9.2159
	sym. str NF + FNN defm.	1328.96	0.00	15.7538	1261.13	0.00	23.59	13.8330	1034.89	0.00	15.11	9.2118
	str N=N	1934.25	0.00	30.8745	1969.90	0.00	17.06	32.0281	1628.78	0.00	7.72	21.8882
cis-DFDZ	sci FNNF	240.22	1.40	0.6241	409.44	2.02	1.56	1.8490	330.82	0.33	2.71	1.2097
	oop FNN	636.35	0.00	3.4565	631.98	0.00	0.97	3.4454	556.26	0.00	0.45	2.6647
	defm FNN	815.80	8.17	5.9643	901.05	62.69	6.48	7.7988	946.61	83.58	0.79	5.3934
	sym. str NF + ip N=N	1144.24	34.95	12.5026	1138.62	98.64	2.71	12.1812	910.57	96.49	13.88	7.7810
	asym str NF + ip N=N	1281.70	101.15	14.8780	1155.58	139.24	16.58	11.5335	740.60	111.95	8.91	7.5733
	str N=N	1967.24	26.35	31.9714	1963.07	25.99	8.14	31.8142	1643.26	27.42	1.65	22.2798

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

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

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

Vibrational frequencies in cm^–1.

Infrared intensities in km/mol.

Raman intensities in Å⁴/AMU. .

k, force constants in mDyne/Å.