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Table 2

Computed IR-active bands of D5v C.

Symmetry Unscaled Scaled Intensity
degeneracy frequency wavelength*
(cm-1) (μm) (km mol-1)

E1 (2) 1607 6.40 94.6
A2 (1) 1599 6.43 5.5
A2 (1) 1488 6.91 5.6
E1 (2) 1482 6.94 2.4
E1 (2) 1434 7.17 123.8
E1 (2) 1353 7.60 33.3
E1 (2) 1333 7.71 1.4
A2 (1) 1250 8.23 20.0
E1 (2) 1249 8.23 39.5
E1 (2) 1196 8.60 1.4
A2 (1) 989 10.4 6.6
E1 (2) 981 10.5 22.6
E1 (2) 795 12.9 2.0
E1 (2) 778 13.2 6.8
E1 (2) 763 13.5 0.5
A2 (1) 592 17.4 3.5
E1 (2) 588 17.5 0.3
A2 (1) 553 18.6 19.8
E1 (2) 412 25.0 12.1
E1 (2) 364 28.2 5.0
A2 (1) 361 28.5 0.6

Notes. Only IR active modes with an intensity above 0.1 km mol-1 are shown.

(*)

Using an empirical scaling factor χ = 0.9725.

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