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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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Geometry for CH3OCH3 (Dimethyl ether)
1A1 C2V
1910171554
InChI=1S/C2H6O/c1-3-2/h1-2H3 INChIKey=LCGLNKUTAGEVQW-UHFFFAOYSA-N
wB97X-D/TZVP
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
O1 |
0.0000 |
0.0000 |
0.5874 |
|
0.0000 |
0.5874 |
0.0000 |
C2 |
0.0000 |
1.1646 |
-0.1940 |
|
1.1646 |
-0.1940 |
0.0000 |
C3 |
0.0000 |
-1.1646 |
-0.1940 |
|
-1.1646 |
-0.1940 |
0.0000 |
H4 |
0.0000 |
2.0165 |
0.4845 |
|
2.0165 |
0.4845 |
0.0000 |
H5 |
0.0000 |
-2.0165 |
0.4845 |
|
-2.0165 |
0.4845 |
0.0000 |
H6 |
0.8908 |
1.2208 |
-0.8351 |
|
1.2208 |
-0.8351 |
0.8908 |
H7 |
-0.8908 |
1.2208 |
-0.8351 |
|
1.2208 |
-0.8351 |
-0.8908 |
H8 |
-0.8908 |
-1.2208 |
-0.8351 |
|
-1.2208 |
-0.8351 |
-0.8908 |
H9 |
0.8908 |
-1.2208 |
-0.8351 |
|
-1.2208 |
-0.8351 |
0.8908 |
Atom - Atom Distances (Å)
|
O1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
O1 |
|
1.4025 |
1.4025 |
2.0192 |
2.0192 |
2.0754 |
2.0754 |
2.0754 |
2.0754 |
C2 |
1.4025 |
| 2.3293 |
1.0891 |
3.2527 |
1.0989 |
1.0989 |
2.6258 |
2.6258 |
C3 |
1.4025 |
2.3293 |
| 3.2527 |
1.0891 |
2.6258 |
2.6258 |
1.0989 |
1.0989 |
H4 |
2.0192 |
1.0891 |
3.2527 |
| 4.0331 |
1.7799 |
1.7799 |
3.6077 |
3.6077 |
H5 |
2.0192 |
3.2527 |
1.0891 |
4.0331 |
| 3.6077 |
3.6077 |
1.7799 |
1.7799 |
H6 |
2.0754 |
1.0989 |
2.6258 |
1.7799 |
3.6077 |
| 1.7816 |
3.0224 |
2.4416 |
H7 |
2.0754 |
1.0989 |
2.6258 |
1.7799 |
3.6077 |
1.7816 |
| 2.4416 |
3.0224 |
H8 |
2.0754 |
2.6258 |
1.0989 |
3.6077 |
1.7799 |
3.0224 |
2.4416 |
| 1.7816 |
H9 |
2.0754 |
2.6258 |
1.0989 |
3.6077 |
1.7799 |
2.4416 |
3.0224 |
1.7816 |
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Maximum atom distance is 4.0331Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C2 |
O1 |
C3 |
112.279 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
C2 |
H4 |
107.604 |
|
O1 |
C2 |
H6 |
111.560 |
O1 |
C2 |
H7 |
111.560 |
|
O1 |
C3 |
H5 |
107.604 |
O1 |
C3 |
H8 |
111.560 |
|
O1 |
C3 |
H9 |
111.560 |
H4 |
C2 |
H6 |
108.874 |
|
H4 |
C2 |
H7 |
108.874 |
H5 |
C3 |
H8 |
108.874 |
|
H5 |
C3 |
H9 |
108.874 |
H6 |
C2 |
H7 |
108.305 |
|
H8 |
C3 |
H9 |
108.305 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.