Molecular Structure Laboratory/Idealized Geometry Database/Acetate

Acetate



Symmetry: Cs
Optimization program: Gaussian03
Level of theory: b3lyp/6-31+G(d)
Date: March 13, 2014
Contributor: Ilia A. Guzei

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

FRAG 17
O1 8 -0.047364 -0.011223 -0.082683
O2 8 -0.047364 -0.011223 2.192793
C3 6 0.498976 0.008015 1.055055
C4 6 2.062240 0.018137 1.055055
H5 1 2.423210 -1.021377 1.055055
H6 1 2.455961 0.508140 0.155486
H7 1 2.455961 0.508140 1.954624
FEND

FRAG 17
O1 8 -0.047364 -0.011223 -0.082683
O2 8 -0.047364 -0.011223 2.192793
C3 6 0.498976 0.008015 1.055055
C4 6 2.062240 0.018137 1.055055
FEND

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

AFIX 176
O1 4 -0.04736 -0.01122 -0.08268 11.00000 0.05
O2 4 -0.04736 -0.01122 2.19279 11.00000 0.05
C3 1 0.49898 0.00801 1.05506 11.00000 0.05
C4 1 0.00000 0.00000 0.00000 11.00000 0.05
H5 2 0.00000 0.00000 0.00000 11.00000 -1.50
H6 2 0.00000 0.00000 0.00000 11.00000 -1.50
H7 2 0.00000 0.00000 0.00000 11.00000 -1.50
AFIX 0

AFIX 176
O1 4 -0.04736 -0.01122 -0.08268 11.00000 0.05
O2 4 -0.04736 -0.01122 2.19279 11.00000 0.05
C3 1 0.49898 0.00801 1.05506 11.00000 0.05
C4 1 0.00000 0.00000 0.00000 11.00000 0.05
AFIX 0

Alternative representation of the geometry with restraints

Optimized distances shorter than 3 Angstroms
O1 O2 2.2755
O1 C3 1.2623
O1 C4 2.3970
O1 H5 2.9015
O1 H6 2.5677
O2 C3 1.2623
O2 C4 2.3970
O2 H5 2.9015
O2 H7 2.5677
C3 C4 1.5633
C3 H5 2.1823
C3 H6 2.2111
C3 H7 2.2111
C4 H5 1.1004
C4 H6 1.0974
C4 H7 1.0974
H5 H6 1.7747
H5 H7 1.7747
H6 H7 1.7991

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