Molecular Structure Laboratory/Idealized Geometry Database/Ethyl acetate

Ethyl acetate



Symmetry: Cs
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
O1  3 -0.787135  1.361478 -1.826069
O2  3 -1.250238  2.162490  0.179184
C1  1 -0.072846  0.126000  0.077980
H1a 2 -0.136453  0.236017  1.150047
H1b 2  0.965698  0.075555 -0.225039
H1c 2 -0.547327 -0.799197 -0.225039
C2  1 -0.733637  1.268944 -0.645662
C3  1 -1.903975  3.293234 -0.386436
H3a 2 -2.715755  2.950924 -1.014025
H3b 2 -1.202272  3.825940 -1.014025
C4  1 -2.401190  4.153250  0.753379
H4a 2 -1.579143  4.487041  1.375981
H4b 2 -2.907308  5.028662  0.359853
H4c 2 -3.100634  3.607395  1.375981
FEND

FRAG 17
O1  3 -0.787135  1.361478 -1.826069
O2  3 -1.250238  2.162490  0.179184
C1  1 -0.072846  0.126000  0.077980
C2  1 -0.733637  1.268944 -0.645662
C3  1 -1.903975  3.293234 -0.386436
C4  1 -2.401190  4.153250  0.753379
FEND

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

REM The geometry with H atoms
AFIX 173
O1  3 -0.787135  1.361478 -1.826069 11.0 0.05
O2  3 -1.250238  2.162490  0.179184 11.0 0.05
C1  1 -0.072846  0.126000  0.077980 11.0 0.05
H1a 2  0.000000  0.000000  0.000000 11.0 -1.5
H1b 2  0.000000  0.000000  0.000000 11.0 -1.5
H1c 2  0.000000  0.000000  0.000000 11.0 -1.5
C2  1  0.000000  0.000000  0.000000 11.0 0.05
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 -1.5
H4b 2  0.000000  0.000000  0.000000 11.0 -1.5
H4c 2  0.000000  0.000000  0.000000 11.0 -1.5
AFIX 0

REM The geometry without H atoms
AFIX 173
O1  3 -0.787135  1.361478 -1.826069 11.0 0.05
O2  3 -1.250238  2.162490  0.179184 11.0 0.05
C1  1 -0.072846  0.126000  0.077980 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
AFIX 0

Alternative representation of the geometry with restraints

N/A

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