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Geometry for CH3OCH3 (Dimethyl ether) 1A1 C2V

1910171554
InChI=1S/C2H6O/c1-3-2/h1-2H3 INChIKey=LCGLNKUTAGEVQW-UHFFFAOYSA-N

PBEPBEultrafine/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.6005   0.0000 0.6005 0.0000
C2 0.0000 1.1690 -0.1980   1.1690 -0.1980 0.0000
C3 0.0000 -1.1690 -0.1980   -1.1690 -0.1980 0.0000
H4 0.0000 2.0317 0.4857   2.0317 0.4857 0.0000
H5 0.0000 -2.0317 0.4857   -2.0317 0.4857 0.0000
H6 0.8981 1.2294 -0.8497   1.2294 -0.8497 0.8981
H7 -0.8981 1.2294 -0.8497   1.2294 -0.8497 -0.8981
H8 -0.8981 -1.2294 -0.8497   -1.2294 -0.8497 -0.8981
H9 0.8981 -1.2294 -0.8497   -1.2294 -0.8497 0.8981
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O1 1.4157 1.4157 2.0349 2.0349 2.1026 2.1026 2.1026 2.1026
C2 1.4157 2.3380 1.1007 3.2729 1.1113 1.1113 2.6427 2.6427
C3 1.4157 2.3380 3.2729 1.1007 2.6427 2.6427 1.1113 1.1113
H4 2.0349 1.1007 3.2729 4.0633 1.7982 1.7982 3.6365 3.6365
H5 2.0349 3.2729 1.1007 4.0633 3.6365 3.6365 1.7982 1.7982
H6 2.1026 1.1113 2.6427 1.7982 3.6365 1.7963 3.0450 2.4588
H7 2.1026 1.1113 2.6427 1.7982 3.6365 1.7963 2.4588 3.0450
H8 2.1026 2.6427 1.1113 3.6365 1.7982 3.0450 2.4588 1.7963
H9 2.1026 2.6427 1.1113 3.6365 1.7982 2.4588 3.0450 1.7963
Maximum atom distance is 4.0633Å between atoms H4 and H5.
picture of Dimethyl ether
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 O1 C3 111.332
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 107.268 O1 C2 H6 112.063
O1 C2 H7 112.063 O1 C3 H5 107.268
O1 C3 H8 112.063 O1 C3 H9 112.063
H4 C2 H6 108.764 H4 C2 H7 108.764
H5 C3 H8 108.764 H5 C3 H9 108.764
H6 C2 H7 107.834 H8 C3 H9 107.834

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.