The molecular structure has been optimized at the B3LYP/6-31g* level of theory. Charges used for electrostatic maps are computed using the NBO method. The molecular vibrations are the eigenvectors of the Hessian of the potential.

The symmetry group was detected using Serguei Patchkovskii's code (http://www.cobalt.chem.ucalgary.ca/ps/symmetry/)

Most of the Jmol drawing capabilities (Symmetry, Electrostatic Maps, Vibrations and others) are developed by Bob Hanson and the Jmol community of developers.

In the box below is HTML code to embed this Jmol into your own Web page. Copy the code and paste it into your Web page code.

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<iframe src = "http://www.chemeddl.org/alfresco/service/chemeddl/molecules/chempaths.html?pubchem=CID:176&size=250&guest=true&head=yes&embed=true" style="border: 0" frameborder="0" scrolling="no" width="300" height="323"> <p>This molecule cannot be viewed without iFrames enabled.</p> </iframe>

ChemPRIME project is a full general chemistry textbook available online through the ChemEd DL. We seek collaborators to add exemplars to ChemPRIME that describe chemistry topics within various contexts, such as biological science, food chemistry, and everyday life. ChemPRIME is built using MediaWiki (the same platform used to build Wikipedia). ChemEd DL encourages users to add Jmols from Models360 to their own exemplars. MediaWiki does not allow full HTML code to be inserted, so the ChemEd DL community has created a MediaWiki extension that enables embedding Jmols. The extension is installed in ChemPRIME, so the code below allows you to add this Jmol to a ChemPRIME page. More information is at ChemPRIME Help:Media. Contact us if you would like to use this MediaWiki extension on your own wiki.

Menus to Include:

All
Display Options
Molecular Electrostatic Potential (MEP)
Molecular Vibrations
Symmetry Elements
Molecular Orbitals

Custom Size: pixels

Copy from this text area:

<chemeddl-jmol>176|size=250|caption=XXX</chemeddl-jmol>

More information about embedding Jmols in ChemPRIME can be found here

ChemPaths is the ChemEd DL's Drupal-powered integrated online textbook. Students can explore a full online textbook or other learning pathways. Instructors can sign-up to build their own pathways through course material. Drupal does not allow full HTML code to be inserted, so the ChemEd DL community has created a Drupal extension that enables embedding Jmols. The extension is installed in ChemPaths (currently in beta-testing), so the code below allows you to add this Jmol to a course in a pathway. If you would like to use this Drupal extension within your own Drupal installation, contact us.

ChemEd Courses is the ChemEd DL's Moodle course management system. Users can manage their own courses, or develop learning resources in Moodle to share with the community. Moodle does not allow full HTML code to be inserted, so the ChemEd DL community has created a Moodle extension that enables embedding Jmols. The extension is installed in ChemEd Courses, so the code below allows you to add this Jmol to a course in ChemEd Courses. If you would like to use this Moodle extension within your own Moodle installation, contact us.

Menus to Include:

All
Display Options
Molecular Electrostatic Potential (MEP)
Molecular Vibrations
Symmetry Elements
Molecular Orbitals

Custom Size: pixels

Copy from this text area:

[chemeddl-jmol]176|size=250[/chemeddl-jmol]

More information about embedding options for Jmols can be found here