Subject: symmetry.

From: michael nolan <[email-masked]>
Date: Sat, 12 Apr 1997 13:04:06 +0100 (BST)

Dia dhit CCL.

I'm carrying out a geometry optimisation of the cyclopentadienyl anion,
but there seems to be a slight problem. Using what little infomration I
could find on the geomtry of this molecules (Dewar et al JACS 1973) I get
either C2v or Cs symmetry. What I want is D5h symmetry, as this provides
the correct designation of the MOs to be used in interacting with a
transition metal carbonyl.
Is there any way, using GAMESS-UK or Gaussian94 to somehow force D5h
symmetry on this molecule or does anyone know of any previous claculations
on the geometry of Cp-.

Any answers are gratefully recieved.

yours
michael 

Der Kobold hat gesprochen
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Michael Nolan (nearly BSc.)		Dublin City University (quantum chem.)
41 Woodview				Chemistry + German Year 4
Lucan
Co. Dublin
Ireland / Republic of Ireland / ROI / Eire

Email: [email-masked]
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