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Table 1.

Comparison between the measured band positions and the calculated normal modes scaled by a factor of 0.965 to account for anharmonicitiy effects.

Measured Calculated
νk νk σ Symmetry
cm−1 cm−1 km mol−1
672 653 30 Au
⋯ 698 20 Au
730 722 30 Au
⋯ 749 34 Au
786 775 103 Au
911 – (a) – (a) – (a)
1012 1002 27 Bu
1041 1034 49 Bu
1087 1074 122 Bu
⋯ 1082 52 Bu
1163 1157 29 Bu
1229 1210 31 Bu
1294 1271 103 Bu
⋯ 1290 69 Bu
1364 1351 198 Bu
⋯ 1359 229 Bu
1419 1401 176 Bu
⋯ 1422 69 Bu
1466 1441 43 Bu
⋯ 1449 21 Bu
1502 1519 26 Bu
1543 1541 308 Bu
1571 1566 268 Bu

Notes.

(a)

Also shown are the intensity and symmetry of the computed bands. Only transitions with IR intensities exceeding 20 km mol−1 are listed. The measured band overlaps with frequencies of a number of computed bands that are close in energy but have intensities ≤20 km mol−1.

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