Advances in Condensed Matter Physics / 2015 / Article / Tab 1

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 1

Unscaled calculated frequency and intensity of the vibrations of trans-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)

1550.21540.21530.21570.2
1892.41892.51821.71912.5
1970.51960.61890.41980.5
21710.22159.72077.422010.4
2620.12570.12410.12700.1
2750.42760.42600.32810.5
2950.22930.12740.13040.3
3040.42960.72771.03160.3
3250.23230.23080.13320.2
3423.33403.73264.83513.4
3764.93745.13563.63875.6
3915.03905.93732.74005.7
49773.849779.947765.850675.9
5190.05190.04970.15290.0
5361.45361.35140.55481.5
5440.35440.45210.35560.2
55751.255552.153349.256951.6
5700.05690.05420.05850.0
602343.2601361.5569302.5619345.2
6083.16045.05821.06224.5

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