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Geometry for CH3OCH3 (Dimethyl ether) 1A1 C2V

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

B3LYP/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.5865   0.0000 0.5865 0.0000
C2 0.0000 1.1738 -0.1945   1.1738 -0.1945 0.0000
C3 0.0000 -1.1738 -0.1945   -1.1738 -0.1945 0.0000
H4 0.0000 2.0207 0.4892   2.0207 0.4892 0.0000
H5 0.0000 -2.0207 0.4892   -2.0207 0.4892 0.0000
H6 0.8901 1.2316 -0.8340   1.2316 -0.8340 0.8901
H7 -0.8901 1.2316 -0.8340   1.2316 -0.8340 -0.8901
H8 -0.8901 -1.2316 -0.8340   -1.2316 -0.8340 -0.8901
H9 0.8901 -1.2316 -0.8340   -1.2316 -0.8340 0.8901
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O1 1.4099 1.4099 2.0230 2.0230 2.0801 2.0801 2.0801 2.0801
C2 1.4099 2.3477 1.0884 3.2668 1.0975 1.0975 2.6433 2.6433
C3 1.4099 2.3477 3.2668 1.0884 2.6433 2.6433 1.0975 1.0975
H4 2.0230 1.0884 3.2668 4.0413 1.7793 1.7793 3.6222 3.6222
H5 2.0230 3.2668 1.0884 4.0413 3.6222 3.6222 1.7793 1.7793
H6 2.0801 1.0975 2.6433 1.7793 3.6222 1.7801 3.0391 2.4632
H7 2.0801 1.0975 2.6433 1.7793 3.6222 1.7801 2.4632 3.0391
H8 2.0801 2.6433 1.0975 3.6222 1.7793 3.0391 2.4632 1.7801
H9 2.0801 2.6433 1.0975 3.6222 1.7793 2.4632 3.0391 1.7801
Maximum atom distance is 4.0413Å 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 112.724
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 107.445 O1 C2 H6 111.505
O1 C2 H7 111.505 O1 C3 H5 107.445
O1 C3 H8 111.505 O1 C3 H9 111.505
H4 C2 H6 108.971 H4 C2 H7 108.971
H5 C3 H8 108.971 H5 C3 H9 108.971
H6 C2 H7 108.387 H8 C3 H9 108.387

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