Advances in Condensed Matter Physics / 2015 / Article / Tab 3

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 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/6-31GB3LYP/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)

2232.72222.72342.42272.8
2310.02290.02390.02320.0
2681.62671.72691.12732.2
2720.72710.62780.62750.7
3053.33052.23172.53133.3
3270.43250.43650.43330.4
3581.43570.93890.03641.6
3780.13780.23931.83800.1
4150.04130.04110.14190.1
4190.14190.14150.24190.1
4430.44400.34420.54470.4
4702.04702.94672.34733.4
5505.55526.95406.65544.5
6133.06153.25973.66173.8
6330.16380.16180.16310.1

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