return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3OCH3 (Dimethyl ether) 1A1 C2V

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

B2PLYP/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 0.5997   0.0000 0.5997 0.0000
C2 0.0000 1.2095 -0.2033   1.2095 -0.2033 0.0000
C3 0.0000 -1.2095 -0.2033   -1.2095 -0.2033 0.0000
H4 0.0000 2.0408 0.5012   2.0408 0.5012 0.0000
H5 0.0000 -2.0408 0.5012   -2.0408 0.5012 0.0000
H6 0.8938 1.2667 -0.8403   1.2667 -0.8403 0.8938
H7 -0.8938 1.2667 -0.8403   1.2667 -0.8403 -0.8938
H8 -0.8938 -1.2667 -0.8403   -1.2667 -0.8403 -0.8938
H9 0.8938 -1.2667 -0.8403   -1.2667 -0.8403 0.8938
Atom - Atom Distances (Å)
  O1 C2 C3 H4 H5 H6 H7 H8 H9
O1 1.4518 1.4518 2.0431 2.0431 2.1159 2.1159 2.1159 2.1159
C2 1.4518 2.4191 1.0896 3.3257 1.0990 1.0990 2.7085 2.7085
C3 1.4518 2.4191 3.3257 1.0896 2.7085 2.7085 1.0990 1.0990
H4 2.0431 1.0896 3.3257 4.0815 1.7881 1.7881 3.6793 3.6793
H5 2.0431 3.3257 1.0896 4.0815 3.6793 3.6793 1.7881 1.7881
H6 2.1159 1.0990 2.7085 1.7881 3.6793 1.7875 3.1005 2.5334
H7 2.1159 1.0990 2.7085 1.7881 3.6793 1.7875 2.5334 3.1005
H8 2.1159 2.7085 1.0990 3.6793 1.7881 3.1005 2.5334 1.7875
H9 2.1159 2.7085 1.0990 3.6793 1.7881 2.5334 3.1005 1.7875
Maximum atom distance is 4.0815Å 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 112.839
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O1 C2 H4 106.140 O1 C2 H6 111.341
O1 C2 H7 111.341 O1 C3 H5 106.140
O1 C3 H8 111.341 O1 C3 H9 111.341
H4 C2 H6 109.576 H4 C2 H7 109.576
H5 C3 H8 109.576 H5 C3 H9 109.576
H6 C2 H7 108.825 H8 C3 H9 108.825

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