6.26. IR Spectrum Window

Display IR and Raman spectra. The list on the left shows the frequency, the IR intensity, the Raman intensity, and on the graph on the right they are displayed after they are broadened.

In GAMESS, you can display both spectra simultaneously by reading additional Raman spectrum with the IR spectrum read. When you click on the graph, the row of the peak close to that position is selected in the list.

Freq. Scaling

Select the frequency scaling factor to compensate for systematic errors. From the pull-down menu, select the method/basis function value used for calculation. You can edit the list of scaling factors by pressing the Edit button.

Raman

Select Raman Activity / Depolar (P) / Depolar (U).

IR

Display IR spectrum.

Animation

Animate the vibration state of the selected peak.

Vector

Vibration status of the selected peak is displayed.

Magnitude

Adjust amplitude in animation display and length in vector display.

X Range

Specify the range of the horizontal axis.

Reverse

The horizontal axis is inverted and displayed.

Y Scale

Change the scale of the vertical axis.

Reverse

The vertical axis is inverted and displayed.

Broadening

Set the full width at half maximum of broadening.

Export

Select the format to output the file.

Open Excel

Output the csv file and open it.

Export Image

Save the graph as GIF or JPEG.

Copy Image

Copy the graph to the clipboard.

Close

Close this window.