Species Data
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Dialog Box: Species Data [Input menu]

This dialog gives information about the symmetry species for the current point or factor group. The species labels, infrared (IR) and Raman polarization components are not dependent on the particular structure.

The total number of modes, at the top of the dialog, and the number of modes in each species are not determined until the structure is calculated. This information is thereafter saved in the data file.

The Observed button brings up the Observed Wavenumbers dialog, for entry or correction of the observed wavenumbers, which are not necessary for a single calculation but are necessary for least-squares adjustment. The radio buttons on the right will determine which species is first shown in the Observed Wavenumbers dialog, but the Last/Next buttons in that dialog allow changing between species.

All the infrared and Raman components are listed for each species, but for T and E species, not all will appear in the calculated atomic motions or atomic spectra. That is, the calculated modes will show one of two for E species and one of three for T species.