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Geometry for CH3OCH3 (Dimethyl ether) 1A1 C2V

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

PBEPBE/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
O1 0.0000 0.0000 0.5983   0.0000 0.5983 0.0000
C2 0.0000 1.1727 -0.1981   1.1727 -0.1981 0.0000
C3 0.0000 -1.1727 -0.1981   -1.1727 -0.1981 0.0000
H4 0.0000 2.0311 0.4860   2.0311 0.4860 0.0000
H5 0.0000 -2.0311 0.4860   -2.0311 0.4860 0.0000
H6 0.8979 1.2300 -0.8452   1.2300 -0.8452 0.8979
H7 -0.8979 1.2300 -0.8452   1.2300 -0.8452 -0.8979
H8 -0.8979 -1.2300 -0.8452   -1.2300 -0.8452 -0.8979
H9 0.8979 -1.2300 -0.8452   -1.2300 -0.8452 0.8979
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O1 1.4176 1.4176 2.0342 2.0342 2.0983 2.0983 2.0983 2.0983
C2 1.4176 2.3454 1.0977 3.2760 1.1083 1.1083 2.6454 2.6454
C3 1.4176 2.3454 3.2760 1.0977 2.6454 2.6454 1.1083 1.1083
H4 2.0342 1.0977 3.2760 4.0622 1.7945 1.7945 3.6350 3.6350
H5 2.0342 3.2760 1.0977 4.0622 3.6350 3.6350 1.7945 1.7945
H6 2.0983 1.1083 2.6454 1.7945 3.6350 1.7958 3.0458 2.4600
H7 2.0983 1.1083 2.6454 1.7945 3.6350 1.7958 2.4600 3.0458
H8 2.0983 2.6454 1.1083 3.6350 1.7945 3.0458 2.4600 1.7958
H9 2.0983 2.6454 1.1083 3.6350 1.7945 2.4600 3.0458 1.7958
Maximum atom distance is 4.0622Å 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 111.637
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 107.267 O1 C2 H6 111.766
O1 C2 H7 111.766 O1 C3 H5 107.267
O1 C3 H8 111.766 O1 C3 H9 111.766
H4 C2 H6 108.871 H4 C2 H7 108.871
H5 C3 H8 108.871 H5 C3 H9 108.871
H6 C2 H7 108.229 H8 C3 H9 108.229

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