Molecular Structure Laboratory/Idealized Geometry Database/diethyl ether

Diethyl ether, C4H10O


Symmetry: C2v
Optimization program: Gaussian03
Level of theory: pbe1pbe/6-311++G(3df,3pd)
Date: October 16, 2009
Contributor: Ilia A. Guzei

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

FRAG 17
O1 3  0.445427  0.111653  0.205538
C1 1  1.618115 -0.780303 -1.675303
C2 1  1.017082 -1.079296 -0.313914
C3 1 -0.147697 -0.056793  1.484120
C4 1 -0.721097  1.273775  1.936641
FEND

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

AFIX 173
O1 3  0.445427  0.111653  0.205538 11.0 0.05
C1 1  1.618115 -0.780303 -1.675303 11.0 0.05
C2 1  1.017082 -1.079296 -0.313914 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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