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Proper symmetry on iOS app Log Out | Topics | Search
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Posted on Friday, May 16, 2014 - 1:12 am:   

How can I get the proper symmetry on iOS app?
For example, how can I build a carbonate with D3h symmetry?
The app only show C2v after clean up, then the vibrational mode I upload to the server will have the incorrect result.
JR Schmidt
Username: Schmidt

Post Number: 397
Registered: 11-2006
Posted on Friday, May 16, 2014 - 11:40 am:   

This can be tricky, since draw any one of the three resonance structures (one double bond, two single) will result in broken symmetry using the standard "clean up" approach.

I would recommend drawing DOUBLE bonds between each C-O to maintain the desired symmetry. You can remove the extra double bonds and change the formal charge on C back to zero afterwards by doing a "long touch" on the atom and bonds to edit them.

This will give you the structure with the desired C3v symmetry

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