Molecular Structure Laboratory/Idealized Geometry Database/DABCO

DABCO
(1,4-diazabicyclo[2.2.2]octane)



Symmetry: D3h
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311+G(d)
Date: April 15, 2010
Contributor: Ilia A. Guzei

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

FRAG 17
N1  3 -0.689896  1.213503 -0.498659
N2  3 -0.689896  1.213503  2.059392
C1  1 -0.011219  0.019734  0.003416
H1a 2  1.006687  0.011959 -0.400825
H1b 2 -0.525171 -0.858928 -0.400825
C2  1 -0.011219  0.019734  1.557316
H2a 2  1.006687  0.011959  1.961558
H2b 2 -0.525171 -0.858928  1.961558
C3  1 -2.063069  1.222636  0.003416
H3a 2 -2.567036  2.107062 -0.400825
H3b 2 -2.578756  0.344990 -0.400825
C4  1 -2.063069  1.222636  1.557316
H4a 2 -2.567036  2.107062  1.961558
H4b 2 -2.578756  0.344990  1.961558
C5  1  0.004599  2.398139  0.003416
H5a 2 -0.497620  3.283559 -0.400825
H5b 2  1.022519  2.392374 -0.400825
C6  1  0.004599  2.398139  1.557316
H6a 2 -0.497620  3.283559  1.961558
H6b 2  1.022519  2.392374  1.961558
FEND

FRAG 17
N1  3 -0.689896  1.213503 -0.498659
N2  3 -0.689896  1.213503  2.059392
C1  1 -0.011219  0.019734  0.003416
C2  1 -0.011219  0.019734  1.557316
C3  1 -2.063069  1.222636  0.003416
C4  1 -2.063069  1.222636  1.557316
C5  1  0.004599  2.398139  0.003416
C6  1  0.004599  2.398139  1.557316
FEND

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

REM This is a template with the H atoms
AFIX 173
N1  3 -0.689896  1.213503 -0.498659 11.0 0.05
N2  3 -0.689896  1.213503  2.059392 11.0 0.05
C1  1 -0.011219  0.019734  0.003416 11.0 0.05
H1a 2  0.000000  0.000000  0.000000 11.0 -1.2
H1b 2  0.000000  0.000000  0.000000 11.0 -1.2
C2  1  0.000000  0.000000  0.000000 11.0 0.05
H2a 2  0.000000  0.000000  0.000000 11.0 -1.2
H2b 2  0.000000  0.000000  0.000000 11.0 -1.2
C3  1  0.000000  0.000000  0.000000 11.0 0.05
H3a 2  0.000000  0.000000  0.000000 11.0 -1.2
H3b 2  0.000000  0.000000  0.000000 11.0 -1.2
C4  1  0.000000  0.000000  0.000000 11.0 0.05
H4a 2  0.000000  0.000000  0.000000 11.0 -1.2
H4b 2  0.000000  0.000000  0.000000 11.0 -1.2
C5  1  0.000000  0.000000  0.000000 11.0 0.05
H5a 2  0.000000  0.000000  0.000000 11.0 -1.2
H5b 2  0.000000  0.000000  0.000000 11.0 -1.2
C6  1  0.000000  0.000000  0.000000 11.0 0.05
H6a 2  0.000000  0.000000  0.000000 11.0 -1.2
H6b 2  0.000000  0.000000  0.000000 11.0 -1.2
AFIX 0

REM This is a template without the H atoms
AFIX 173
N1  3 -0.689896  1.213503 -0.498659 11.0 0.05
N2  3 -0.689896  1.213503  2.059392 11.0 0.05
C1  1 -0.011219  0.019734  0.003416 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
C6  1  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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