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Geometry for CH3OCH3 (Dimethyl ether) 1A1 C2V

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

B2PLYP=FULL/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 0.5941   0.5941 0.0000 0.0000
C2 0.0000 1.1679 -0.1969   -0.1969 0.0000 1.1679
C3 0.0000 -1.1679 -0.1969   -0.1969 0.0000 -1.1679
H4 0.0000 2.0187 0.4826   0.4826 0.0000 2.0187
H5 0.0000 -2.0187 0.4826   0.4826 0.0000 -2.0187
H6 0.8892 1.2240 -0.8387   -0.8387 0.8892 1.2240
H7 -0.8892 1.2240 -0.8387   -0.8387 -0.8892 1.2240
H8 -0.8892 -1.2240 -0.8387   -0.8387 -0.8892 -1.2240
H9 0.8892 -1.2240 -0.8387   -0.8387 0.8892 -1.2240
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O1 1.4106 1.4106 2.0218 2.0218 2.0837 2.0837 2.0837 2.0837
C2 1.4106 2.3359 1.0889 3.2583 1.0980 1.0980 2.6314 2.6314
C3 1.4106 2.3359 3.2583 1.0889 2.6314 2.6314 1.0980 1.0980
H4 2.0218 1.0889 3.2583 4.0375 1.7799 1.7799 3.6128 3.6128
H5 2.0218 3.2583 1.0889 4.0375 3.6128 3.6128 1.7799 1.7799
H6 2.0837 1.0980 2.6314 1.7799 3.6128 1.7785 3.0259 2.4481
H7 2.0837 1.0980 2.6314 1.7799 3.6128 1.7785 2.4481 3.0259
H8 2.0837 2.6314 1.0980 3.6128 1.7799 3.0259 2.4481 1.7785
H9 2.0837 2.6314 1.0980 3.6128 1.7799 2.4481 3.0259 1.7785
Maximum atom distance is 4.0375Å 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 111.782
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 107.276 O1 C2 H6 111.717
O1 C2 H7 111.717 O1 C3 H5 107.276
O1 C3 H8 111.717 O1 C3 H9 111.717
H4 C2 H6 108.955 H4 C2 H7 108.955
H5 C3 H8 108.955 H5 C3 H9 108.955
H6 C2 H7 108.159 H8 C3 H9 108.159

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