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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
PBEPBEultrafine/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 |
0.6005 |
|
0.0000 |
0.6005 |
0.0000 |
| C2 |
0.0000 |
1.1690 |
-0.1980 |
|
1.1690 |
-0.1980 |
0.0000 |
| C3 |
0.0000 |
-1.1690 |
-0.1980 |
|
-1.1690 |
-0.1980 |
0.0000 |
| H4 |
0.0000 |
2.0317 |
0.4857 |
|
2.0317 |
0.4857 |
0.0000 |
| H5 |
0.0000 |
-2.0317 |
0.4857 |
|
-2.0317 |
0.4857 |
0.0000 |
| H6 |
0.8981 |
1.2294 |
-0.8497 |
|
1.2294 |
-0.8497 |
0.8981 |
| H7 |
-0.8981 |
1.2294 |
-0.8497 |
|
1.2294 |
-0.8497 |
-0.8981 |
| H8 |
-0.8981 |
-1.2294 |
-0.8497 |
|
-1.2294 |
-0.8497 |
-0.8981 |
| H9 |
0.8981 |
-1.2294 |
-0.8497 |
|
-1.2294 |
-0.8497 |
0.8981 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.4157 |
1.4157 |
2.0349 |
2.0349 |
2.1026 |
2.1026 |
2.1026 |
2.1026 |
| C2 |
1.4157 |
| 2.3380 |
1.1007 |
3.2729 |
1.1113 |
1.1113 |
2.6427 |
2.6427 |
| C3 |
1.4157 |
2.3380 |
| 3.2729 |
1.1007 |
2.6427 |
2.6427 |
1.1113 |
1.1113 |
| H4 |
2.0349 |
1.1007 |
3.2729 |
| 4.0633 |
1.7982 |
1.7982 |
3.6365 |
3.6365 |
| H5 |
2.0349 |
3.2729 |
1.1007 |
4.0633 |
| 3.6365 |
3.6365 |
1.7982 |
1.7982 |
| H6 |
2.1026 |
1.1113 |
2.6427 |
1.7982 |
3.6365 |
| 1.7963 |
3.0450 |
2.4588 |
| H7 |
2.1026 |
1.1113 |
2.6427 |
1.7982 |
3.6365 |
1.7963 |
| 2.4588 |
3.0450 |
| H8 |
2.1026 |
2.6427 |
1.1113 |
3.6365 |
1.7982 |
3.0450 |
2.4588 |
| 1.7963 |
| H9 |
2.1026 |
2.6427 |
1.1113 |
3.6365 |
1.7982 |
2.4588 |
3.0450 |
1.7963 |
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Maximum atom distance is 4.0633Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
O1 |
C3 |
111.332 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H4 |
107.268 |
|
O1 |
C2 |
H6 |
112.063 |
|
O1 |
C2 |
H7 |
112.063 |
|
O1 |
C3 |
H5 |
107.268 |
|
O1 |
C3 |
H8 |
112.063 |
|
O1 |
C3 |
H9 |
112.063 |
|
H4 |
C2 |
H6 |
108.764 |
|
H4 |
C2 |
H7 |
108.764 |
|
H5 |
C3 |
H8 |
108.764 |
|
H5 |
C3 |
H9 |
108.764 |
|
H6 |
C2 |
H7 |
107.834 |
|
H8 |
C3 |
H9 |
107.834 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.