Molecular Structure Laboratory/Idealized Geometry Database/pyrazole

Pyrazole, C3H4N2



Symmetry: Cs
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
C1  1 -0.633822 -0.969049 0.000000
C2  1  0.742382 -0.957798 0.000000
C3  2  1.083183  0.402805 0.000000
N1  3 -1.014593  0.325538 0.000000
N2  3  0.007233  1.178904 0.000000
FEND 

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

AFIX 173
C1  1 -0.633822 -0.969049 0.000000 11.0 0.05
C2  1  0.742382 -0.957798 0.000000 11.0 0.05
C3  2  1.083183  0.402805 0.000000 11.0 0.05
N1  3  0.000000  0.000000 0.000000 11.0 0.05
N2  3  0.000000  0.000000 0.000000 11.0 0.05
AFIX 0

Alternative representation of the geometry with restraints

N/A

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