Subject: Pyrrole

From: [email-masked] (John J. Nash)
Date: Tue, 7 Mar 95 13:04:01 -0500

Dear Daniel,

I whipped out a z-matrix for you:

x
h,1,1.0
x,2,1.0,1,90.0
n,2,r1,3,90.0,1,180.0
c,4,r2,2,a1,3,-90.0
c,4,r2,2,a1,3,90.0
c,5,r3,4,a2,2,180.0
c,6,r3,4,a2,2,180.0
h,5,r4,4,a3,2,0.0
h,6,r4,4,a3,2,0.0
h,7,r5,5,a4,4,180.0
h,8,r5,6,a4,4,180.0

I will let you supply the various geometric parameters (i.e., r1, r2, a1,...).

I think this should come out perfectly as C2v.

Good luck!

Sincerely,
John J. Nash
Purdue University
[email-masked]