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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
B3LYP/Def2TZVPP
Point group is C2v
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.0000 |
0.0000 |
0.5865 |
|
0.0000 |
0.5865 |
0.0000 |
| C2 |
0.0000 |
1.1738 |
-0.1945 |
|
1.1738 |
-0.1945 |
0.0000 |
| C3 |
0.0000 |
-1.1738 |
-0.1945 |
|
-1.1738 |
-0.1945 |
0.0000 |
| H4 |
0.0000 |
2.0207 |
0.4892 |
|
2.0207 |
0.4892 |
0.0000 |
| H5 |
0.0000 |
-2.0207 |
0.4892 |
|
-2.0207 |
0.4892 |
0.0000 |
| H6 |
0.8901 |
1.2316 |
-0.8340 |
|
1.2316 |
-0.8340 |
0.8901 |
| H7 |
-0.8901 |
1.2316 |
-0.8340 |
|
1.2316 |
-0.8340 |
-0.8901 |
| H8 |
-0.8901 |
-1.2316 |
-0.8340 |
|
-1.2316 |
-0.8340 |
-0.8901 |
| H9 |
0.8901 |
-1.2316 |
-0.8340 |
|
-1.2316 |
-0.8340 |
0.8901 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.4099 |
1.4099 |
2.0230 |
2.0230 |
2.0801 |
2.0801 |
2.0801 |
2.0801 |
| C2 |
1.4099 |
| 2.3477 |
1.0884 |
3.2668 |
1.0975 |
1.0975 |
2.6433 |
2.6433 |
| C3 |
1.4099 |
2.3477 |
| 3.2668 |
1.0884 |
2.6433 |
2.6433 |
1.0975 |
1.0975 |
| H4 |
2.0230 |
1.0884 |
3.2668 |
| 4.0413 |
1.7793 |
1.7793 |
3.6222 |
3.6222 |
| H5 |
2.0230 |
3.2668 |
1.0884 |
4.0413 |
| 3.6222 |
3.6222 |
1.7793 |
1.7793 |
| H6 |
2.0801 |
1.0975 |
2.6433 |
1.7793 |
3.6222 |
| 1.7801 |
3.0391 |
2.4632 |
| H7 |
2.0801 |
1.0975 |
2.6433 |
1.7793 |
3.6222 |
1.7801 |
| 2.4632 |
3.0391 |
| H8 |
2.0801 |
2.6433 |
1.0975 |
3.6222 |
1.7793 |
3.0391 |
2.4632 |
| 1.7801 |
| H9 |
2.0801 |
2.6433 |
1.0975 |
3.6222 |
1.7793 |
2.4632 |
3.0391 |
1.7801 |
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Maximum atom distance is 4.0413Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
O1 |
C3 |
112.724 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H4 |
107.445 |
|
O1 |
C2 |
H6 |
111.505 |
|
O1 |
C2 |
H7 |
111.505 |
|
O1 |
C3 |
H5 |
107.445 |
|
O1 |
C3 |
H8 |
111.505 |
|
O1 |
C3 |
H9 |
111.505 |
|
H4 |
C2 |
H6 |
108.971 |
|
H4 |
C2 |
H7 |
108.971 |
|
H5 |
C3 |
H8 |
108.971 |
|
H5 |
C3 |
H9 |
108.971 |
|
H6 |
C2 |
H7 |
108.387 |
|
H8 |
C3 |
H9 |
108.387 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.