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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
B2PLYP=FULL/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 |
0.5941 |
|
0.5941 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
1.1679 |
-0.1969 |
|
-0.1969 |
0.0000 |
1.1679 |
| C3 |
0.0000 |
-1.1679 |
-0.1969 |
|
-0.1969 |
0.0000 |
-1.1679 |
| H4 |
0.0000 |
2.0187 |
0.4826 |
|
0.4826 |
0.0000 |
2.0187 |
| H5 |
0.0000 |
-2.0187 |
0.4826 |
|
0.4826 |
0.0000 |
-2.0187 |
| H6 |
0.8892 |
1.2240 |
-0.8387 |
|
-0.8387 |
0.8892 |
1.2240 |
| H7 |
-0.8892 |
1.2240 |
-0.8387 |
|
-0.8387 |
-0.8892 |
1.2240 |
| H8 |
-0.8892 |
-1.2240 |
-0.8387 |
|
-0.8387 |
-0.8892 |
-1.2240 |
| H9 |
0.8892 |
-1.2240 |
-0.8387 |
|
-0.8387 |
0.8892 |
-1.2240 |
Atom - Atom Distances (Å)
| |
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
| O1 |
|
1.4106 |
1.4106 |
2.0218 |
2.0218 |
2.0837 |
2.0837 |
2.0837 |
2.0837 |
| C2 |
1.4106 |
| 2.3359 |
1.0889 |
3.2583 |
1.0980 |
1.0980 |
2.6314 |
2.6314 |
| C3 |
1.4106 |
2.3359 |
| 3.2583 |
1.0889 |
2.6314 |
2.6314 |
1.0980 |
1.0980 |
| H4 |
2.0218 |
1.0889 |
3.2583 |
| 4.0375 |
1.7799 |
1.7799 |
3.6128 |
3.6128 |
| H5 |
2.0218 |
3.2583 |
1.0889 |
4.0375 |
| 3.6128 |
3.6128 |
1.7799 |
1.7799 |
| H6 |
2.0837 |
1.0980 |
2.6314 |
1.7799 |
3.6128 |
| 1.7785 |
3.0259 |
2.4481 |
| H7 |
2.0837 |
1.0980 |
2.6314 |
1.7799 |
3.6128 |
1.7785 |
| 2.4481 |
3.0259 |
| H8 |
2.0837 |
2.6314 |
1.0980 |
3.6128 |
1.7799 |
3.0259 |
2.4481 |
| 1.7785 |
| H9 |
2.0837 |
2.6314 |
1.0980 |
3.6128 |
1.7799 |
2.4481 |
3.0259 |
1.7785 |
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Maximum atom distance is 4.0375Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
O1 |
C3 |
111.782 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C2 |
H4 |
107.276 |
|
O1 |
C2 |
H6 |
111.717 |
|
O1 |
C2 |
H7 |
111.717 |
|
O1 |
C3 |
H5 |
107.276 |
|
O1 |
C3 |
H8 |
111.717 |
|
O1 |
C3 |
H9 |
111.717 |
|
H4 |
C2 |
H6 |
108.955 |
|
H4 |
C2 |
H7 |
108.955 |
|
H5 |
C3 |
H8 |
108.955 |
|
H5 |
C3 |
H9 |
108.955 |
|
H6 |
C2 |
H7 |
108.159 |
|
H8 |
C3 |
H9 |
108.159 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.