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

Table 2

Unscaled calculated frequency and intensity of the vibrations of cis-TFSI 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)
154	1.5	160	1.6	152	1.3	155	1.5
193	1.1	196	0.8	185	0.8	193	0.9
193	0.1	199	0.7	185	0.0	194	0.3
197	1.5	202	1.5	189	1.0	197	1.8
265	0.3	265	0.3	245	0.3	273	0.5
269	2.2	269	1.7	246	0.8	278	2.6
292	0.5	295	0.4	276	0.2	299	0.5
310	0.2	310	0.1	288	0.2	320	0.2
316	0.7	315	0.7	296	0.7	325	0.5
336	0.1	338	0.1	318	0.1	343	0.1
383	4.9	384	5.0	364	3.6	393	5.9
409	7.7	409	8.0	388	5.1	420	8.4
496	86.2	496	88.8	476	78.3	505	89.3
516	6.1	517	6.2	495	5.7	526	6.1
535	1.1	535	0.9	514	0.7	547	1.2
546	1.9	546	1.3	523	1.3	556	1.9
557	40.1	556	38.8	533	30.3	569	43.3
565	60.7	565	60.3	539	69.6	577	55.2
582	128.9	583	130.0	551	117.6	597	127.4
630	90.8	629	91.1	601	67.6	647	107.8