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(+) CCD Basis set

The button “Bond Length CCD” displays the bond length of the molecule.

This is the best geometry calculation that was obtained due to the ethyl group attached to the nitrogen being in the correct orientation as the bond angles being longer and more acceptable for the bonds that they are supposed to be.

The button “Bond Angle CCD” displays the bond angles of the molecule.

The bond angles for this molecule are decent and are more acceptable then the 6-31G basis set. The aromatic ring angles look better as well as the ethyl group attached to the nitrogen angles.

The link to HOMO, LUMO, Electrostatic potential, partial atomic charges, dipoles, and the IR Spectrum of this molecule are in the link below:
More to Know

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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