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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CH3OCH3 (Dimethyl ether)
1A1 C2V
1910171554
InChI=1S/C2H6O/c1-3-2/h1-2H3 INChIKey=LCGLNKUTAGEVQW-UHFFFAOYSA-N
B97D3/6-31G**
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.5980 |
|
0.0000 |
0.5980 |
0.0000 |
| C2 |
0.0000 |
1.1721 |
-0.1977 |
|
1.1721 |
-0.1977 |
0.0000 |
| C3 |
0.0000 |
-1.1721 |
-0.1977 |
|
-1.1721 |
-0.1977 |
0.0000 |
| H4 |
0.0000 |
2.0289 |
0.4868 |
|
2.0289 |
0.4868 |
0.0000 |
| H5 |
0.0000 |
-2.0289 |
0.4868 |
|
-2.0289 |
0.4868 |
0.0000 |
| H6 |
0.8953 |
1.2317 |
-0.8462 |
|
1.2317 |
-0.8462 |
0.8953 |
| H7 |
-0.8953 |
1.2317 |
-0.8462 |
|
1.2317 |
-0.8462 |
-0.8953 |
| H8 |
-0.8953 |
-1.2317 |
-0.8462 |
|
-1.2317 |
-0.8462 |
-0.8953 |
| H9 |
0.8953 |
-1.2317 |
-0.8462 |
|
-1.2317 |
-0.8462 |
0.8953 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.4167 |
1.4167 |
2.0319 |
2.0319 |
2.0986 |
2.0986 |
2.0986 |
2.0986 |
| C2 |
1.4167 |
| 2.3443 |
1.0967 |
3.2734 |
1.1071 |
1.1071 |
2.6458 |
2.6458 |
| C3 |
1.4167 |
2.3443 |
| 3.2734 |
1.0967 |
2.6458 |
2.6458 |
1.1071 |
1.1071 |
| H4 |
2.0319 |
1.0967 |
3.2734 |
| 4.0578 |
1.7928 |
1.7928 |
3.6345 |
3.6345 |
| H5 |
2.0319 |
3.2734 |
1.0967 |
4.0578 |
| 3.6345 |
3.6345 |
1.7928 |
1.7928 |
| H6 |
2.0986 |
1.1071 |
2.6458 |
1.7928 |
3.6345 |
| 1.7907 |
3.0454 |
2.4634 |
| H7 |
2.0986 |
1.1071 |
2.6458 |
1.7928 |
3.6345 |
1.7907 |
| 2.4634 |
3.0454 |
| H8 |
2.0986 |
2.6458 |
1.1071 |
3.6345 |
1.7928 |
3.0454 |
2.4634 |
| 1.7907 |
| H9 |
2.0986 |
2.6458 |
1.1071 |
3.6345 |
1.7928 |
2.4634 |
3.0454 |
1.7907 |
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Maximum atom distance is 4.0578Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
O1 |
C3 |
111.659 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H4 |
107.205 |
|
O1 |
C2 |
H6 |
111.929 |
|
O1 |
C2 |
H7 |
111.929 |
|
O1 |
C3 |
H5 |
107.205 |
|
O1 |
C3 |
H8 |
111.929 |
|
O1 |
C3 |
H9 |
111.929 |
|
H4 |
C2 |
H6 |
108.881 |
|
H4 |
C2 |
H7 |
108.881 |
|
H5 |
C3 |
H8 |
108.881 |
|
H5 |
C3 |
H9 |
108.881 |
|
H6 |
C2 |
H7 |
107.944 |
|
H8 |
C3 |
H9 |
107.944 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.