Once the molecule file is fully loaded, the image at right will become live. At that time the "activate 3-D" icon will disappear.

1,1'-diethyl-2,2'-carbocyanine(+) 3-61G Basis set

The button “Aromatic Bond Length” displays the bond lengths of the molecule.

This is the worst set of the two that were able to be computed as the ethyl group bonded to the nitrogen atom on both sides of the molecule is at a side angle instead of sticking straight out of the plane of the screen as it should. Also the bond lengths are shorter on some of the bonds where they should be longer.

The button “Aromatic Bond Angle 6-31 G” displays the bond angles of the molecule.

The bond angles are worse here as well compared to the CCD basis set where they make more sense with the structure of the molecule.

CCD Basis Set Geometry

You may look at any of these intermediate views again by clicking on the appropriate button.

Page skeleton and JavaScript generated by the Export to Web module of Jmol 14.31.24 2021-01-13 21:13 on Mar 5, 2021.

Based on a template by A. Herráez and J. Gutow

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