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Geometry for CH3OCH3 (Dimethyl ether) 1A1 C2V

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

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.5898   0.5898 0.0000 0.0000
C2 0.0000 1.1640 -0.1948   -0.1948 0.0000 1.1640
C3 0.0000 -1.1640 -0.1948   -0.1948 0.0000 -1.1640
H4 0.0000 2.0174 0.4887   0.4887 0.0000 2.0174
H5 0.0000 -2.0174 0.4887   0.4887 0.0000 -2.0174
H6 0.8929 1.2246 -0.8395   -0.8395 0.8929 1.2246
H7 -0.8929 1.2246 -0.8395   -0.8395 -0.8929 1.2246
H8 -0.8929 -1.2246 -0.8395   -0.8395 -0.8929 -1.2246
H9 0.8929 -1.2246 -0.8395   -0.8395 0.8929 -1.2246
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O1 1.4037 1.4037 2.0199 2.0199 2.0832 2.0832 2.0832 2.0832
C2 1.4037 2.3279 1.0934 3.2540 1.1030 1.1030 2.6303 2.6303
C3 1.4037 2.3279 3.2540 1.0934 2.6303 2.6303 1.1030 1.1030
H4 2.0199 1.0934 3.2540 4.0348 1.7861 1.7861 3.6156 3.6156
H5 2.0199 3.2540 1.0934 4.0348 3.6156 3.6156 1.7861 1.7861
H6 2.0832 1.1030 2.6303 1.7861 3.6156 1.7858 3.0312 2.4492
H7 2.0832 1.1030 2.6303 1.7861 3.6156 1.7858 2.4492 3.0312
H8 2.0832 2.6303 1.1030 3.6156 1.7861 3.0312 2.4492 1.7858
H9 2.0832 2.6303 1.1030 3.6156 1.7861 2.4492 3.0312 1.7858
Maximum atom distance is 4.0348Å 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 112.037
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 107.327 O1 C2 H6 111.858
O1 C2 H7 111.858 O1 C3 H5 107.327
O1 C3 H8 111.858 O1 C3 H9 111.858
H4 C2 H6 108.812 H4 C2 H7 108.812
H5 C3 H8 108.812 H5 C3 H9 108.812
H6 C2 H7 108.099 H8 C3 H9 108.099

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