Molecular Structure Laboratory/Idealized Geometry Database/ethanol

Ethanol, C2H6O



Symmetry: CS, the most stable conformation
Optimization program: Gaussian03
Level of theory: b3lyp/6-311+G(d)
Date: March 18, 2010
Contributor: Ilia A. Guzei

FRAG command for the INS file, idealized molecular geometry presented with H atoms

FRAG 17
O1  3 -1.147741 -0.406185  0.000000
C1  1 -0.083071  0.548036  0.000000
C2  1  1.225516 -0.215926  0.000000
H1  2 -1.993992  0.055874  0.000000
H2  2 -0.148310  1.193128  0.887383
H3  2 -0.148310  1.193128 -0.887383
H4  2  2.074218  0.474339  0.000000
H5  2  1.299343 -0.852891  0.884848
H6  2  1.299343 -0.852891 -0.884848
FEND

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

AFIX 173
O1  3 -1.147741 -0.406185  0.000000 11.0 0.05
C1  1 -0.083071  0.548036  0.000000 11.0 0.05
C2  1  1.225516 -0.215926  0.000000 11.0 0.05
H1  2  0.000000  0.000000  0.000000 11.0 0.05
H2  2 -0.000000  0.000000  0.000000 11.0 0.05
H3  2 -0.000000  0.000000  0.000000 11.0 0.05
H4  2  0.000000  0.000000  0.000000 11.0 0.05
H5  2  0.000000  0.000000  0.000000 11.0 0.05
H6  2  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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