An Infrared Spectroscopy Study of the Conformational Evolution of the Bis(trifluoromethanesulfonyl)imide Ion in the Liquid and in the Glass State

Table 3

Unscaled calculated frequency and intensity of the vibrations of DEBA in the frequency range between 150 and 670 cm⁻¹, with various levels of theory and basis sets.

B3LYP/6-31G		B3LYP/6-311G		B97-D/6-31G		PBE0/6-31G
Frequency (cm^−1)	Intensity (km/mol)	Frequency (cm^−1)	Intensity (km/mol)	Frequency (cm^−1)	Intensity (km/mol)	Frequency (cm^−1)	Intensity (km/mol)
223	2.7	222	2.7	234	2.4	227	2.8
231	0.0	229	0.0	239	0.0	232	0.0
268	1.6	267	1.7	269	1.1	273	2.2
272	0.7	271	0.6	278	0.6	275	0.7
305	3.3	305	2.2	317	2.5	313	3.3
327	0.4	325	0.4	365	0.4	333	0.4
358	1.4	357	0.9	389	0.0	364	1.6
378	0.1	378	0.2	393	1.8	380	0.1
415	0.0	413	0.0	411	0.1	419	0.1
419	0.1	419	0.1	415	0.2	419	0.1
443	0.4	440	0.3	442	0.5	447	0.4
470	2.0	470	2.9	467	2.3	473	3.4
550	5.5	552	6.9	540	6.6	554	4.5
613	3.0	615	3.2	597	3.6	617	3.8
633	0.1	638	0.1	618	0.1	631	0.1