Molecular Structure Laboratory/Idealized Geometry Database/dimethylpyrazolato anion

Dimethylpyrazolato anion, [C5H6N]-



Symmetry: C2v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(d)
Date: March 11, 2010
Contributor: Ilia A. Guzei

FRAG command for the INS file, idealized molecular geometry presented without H atoms

FRAG 17
N1  3 0.000000 -0.675725  1.201457
N2  3 0.000000  0.675725  1.201457
C1  1 0.000000 -1.098793 -0.072305
C2  1 0.000000  0.000000 -0.943507
C3  1 0.000000  1.098793 -0.072305
C4  1 0.000000 -2.560546 -0.385972
C5  1 0.000000  2.560546 -0.385972
FEND

Template for the molecule to be idealized (replace the coordinates as necessary)

AFIX 173
N1  3 0.000000 -0.675725  1.201457 11.0 0.05
N2  3 0.000000  0.675725  1.201457 11.0 0.05
C1  1 0.000000 -1.098793 -0.072305 11.0 0.05
C2  1 0.000000  0.000000  0.000000 11.0 0.05
C3  1 0.000000  0.000000  0.000000 11.0 0.05
C4  1 0.000000  0.000000  0.000000 11.0 0.05
C5  1 0.000000  0.000000  0.000000 11.0 0.05
AFIX 0

Alternative representation of the geometry with restraints

N/A

Copyright © 2016 Molecular Structure Laboratory.