Subject: CCL:Z Matrix for [2.2]Paracyclophane

From: "Jens Spanget-Larsen" <[email-masked]>
Date: Thu, 10 Aug 2000 09:58:25 +0100

Chris T. Middleton:

> I am trying to create a Z Matrix for [2.2]Paracyclophane (two benzene
> rings connected by two ethano bridges at the para positions).  I have
> tried a couple different ways of forming the matrix but have been able to get
> Gaussian98 to recognize the D2 symmetry.  It is a complex problem due to the
> molecules low symmetry and large size.   ...

Dear Chris,
I would not call cyclophane a molecule of particularly 'large size', nor do I 
consider D2 symmetry as 'low symmetry'.  A couple of months ago I performed a 
calculation on D2 paracyclophane and Gaussian98 recognized the molecular 
symmetry with no problems at all.  I prefer to work with input geometries in 
cartesian coordinates; below you find parts of my output file, containing the 
input atomic coordinates and the message 'Framework group  D2[X(C16H16)]'. 

Yours, Jens >--<

 *********************************************
 Gaussian 98:  x86-Win32-G98RevA.7 11-Apr-1999
                  15-May-2000 
 *********************************************
 --------------------------------------------
 [2,2](1,4)Cyclophane = "Paracyclophane" (D2)
 --------------------------------------------
 6                     1.41324   1.41357  -0.0015 
 6                     0.69585   1.57437   1.19392 
 6                    -0.69857   1.5745    1.19535 
 6                    -1.41324   1.41357   0.0015 
 6                    -0.69585   1.57437  -1.19392 
 6                     0.69857   1.5745   -1.19535 
 6                    -2.80085   0.80681   0.0035 
 6                    -2.80085  -0.80681  -0.0035 
 6                     1.41324  -1.41357   0.0015 
 6                     0.69857  -1.5745    1.19535 
 6                    -0.69585  -1.57437   1.19392 
 6                    -1.41324  -1.41357  -0.0015 
 6                    -0.69857  -1.5745   -1.19535 
 6                     0.69585  -1.57437  -1.19392 
 6                     2.80085   0.80681  -0.0035 
 6                     2.80085  -0.80681   0.0035 
 1                     1.22517   1.55289   2.14357 
 1                    -1.22989   1.55316   2.1461 
 1                    -1.22517   1.55289  -2.14357 
 1                     1.22989   1.55316  -2.1461 
 1                    -3.35807   1.13911  -0.87224 
 1                    -3.3651    1.14647   0.8865 
 1                    -3.3651   -1.14647  -0.8865 
 1                    -3.35807  -1.13911   0.87224 
 1                     1.22989  -1.55316   2.1461 
 1                    -1.22517  -1.55289   2.14357 
 1                    -1.22989  -1.55316  -2.1461 
 1                     1.22517  -1.55289  -2.14357 
 1                     3.35807   1.13911   0.87224 
 1                     3.3651    1.14647  -0.8865 
 1                     3.3651   -1.14647   0.8865 
 1                     3.35807  -1.13911  -0.87224 

 Framework group  D2[X(C16H16)]
 Deg. of freedom   24
                             
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JENS SPANGET-LARSEN         Phone:  +45 4674 2000  (RUC)
Department of Chemistry             +45 4674 2710  (direct)
Roskilde University (RUC)   Fax:    +45 4674 3011 
P.O.Box 260                 E-Mail: [email-masked]
DK-4000 Roskilde, Denmark   http://www.rub.ruc.dk/dis/chem/psos/
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