Advances in Condensed Matter Physics / 2015 / Article / Tab 2

Research Article

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/6-31GB3LYP/6-311GB97-D/6-31GPBE0/6-31G
Frequency (cm−1)Intensity (km/mol)Frequency (cm−1)Intensity (km/mol)Frequency (cm−1)Intensity (km/mol)Frequency (cm−1)Intensity (km/mol)

1541.51601.61521.31551.5
1931.11960.81850.81930.9
1930.11990.71850.01940.3
1971.52021.51891.01971.8
2650.32650.32450.32730.5
2692.22691.72460.82782.6
2920.52950.42760.22990.5
3100.23100.12880.23200.2
3160.73150.72960.73250.5
3360.13380.13180.13430.1
3834.93845.03643.63935.9
4097.74098.03885.14208.4
49686.249688.847678.350589.3
5166.15176.24955.75266.1
5351.15350.95140.75471.2
5461.95461.35231.35561.9
55740.155638.853330.356943.3
56560.756560.353969.657755.2
582128.9583130.0551117.6597127.4
63090.862991.160167.6647107.8

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