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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 CH3OOCH3 (dimethylperoxide)
1Ag C2H
1910171554
InChI=1S/C2H6O2/c1-3-4-2/h1-2H3 INChIKey=SRXOCFMDUSFFAK-UHFFFAOYSA-N
LSDA/6-311G**
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
-0.4347 |
0.5818 |
0.0000 |
|
0.6527 |
-0.3185 |
0.0000 |
| O2 |
0.4347 |
-0.5818 |
0.0000 |
|
-0.6527 |
0.3185 |
0.0000 |
| C3 |
0.4347 |
1.6656 |
0.0000 |
|
1.5553 |
0.7377 |
0.0000 |
| C4 |
-0.4347 |
-1.6656 |
0.0000 |
|
-1.5553 |
-0.7377 |
0.0000 |
| H5 |
-0.2198 |
2.5506 |
0.0000 |
|
2.5468 |
0.2598 |
0.0000 |
| H6 |
1.0731 |
1.6776 |
0.9035 |
|
1.4480 |
1.3672 |
0.9035 |
| H7 |
1.0731 |
1.6776 |
-0.9035 |
|
1.4480 |
1.3672 |
-0.9035 |
| H8 |
0.2198 |
-2.5506 |
0.0000 |
|
-2.5468 |
-0.2598 |
0.0000 |
| H9 |
-1.0731 |
-1.6776 |
0.9035 |
|
-1.4480 |
-1.3672 |
0.9035 |
| H10 |
-1.0731 |
-1.6776 |
-0.9035 |
|
-1.4480 |
-1.3672 |
-0.9035 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| O1 |
|
1.4525 |
1.3893 |
2.2474 |
1.9804 |
2.0713 |
2.0713 |
3.2000 |
2.5157 |
2.5157 |
| O2 |
1.4525 |
| 2.2474 |
1.3893 |
3.2000 |
2.5157 |
2.5157 |
1.9804 |
2.0713 |
2.0713 |
| C3 |
1.3893 |
2.2474 |
| 3.4427 |
1.1007 |
1.1064 |
1.1064 |
4.2216 |
3.7771 |
3.7771 |
| C4 |
2.2474 |
1.3893 |
3.4427 |
| 4.2216 |
3.7771 |
3.7771 |
1.1007 |
1.1064 |
1.1064 |
| H5 |
1.9804 |
3.2000 |
1.1007 |
4.2216 |
| 1.8028 |
1.8028 |
5.1201 |
4.4070 |
4.4070 |
| H6 |
2.0713 |
2.5157 |
1.1064 |
3.7771 |
1.8028 |
| 1.8070 |
4.4070 |
3.9829 |
4.3737 |
| H7 |
2.0713 |
2.5157 |
1.1064 |
3.7771 |
1.8028 |
1.8070 |
| 4.4070 |
4.3737 |
3.9829 |
| H8 |
3.2000 |
1.9804 |
4.2216 |
1.1007 |
5.1201 |
4.4070 |
4.4070 |
| 1.8028 |
1.8028 |
| H9 |
2.5157 |
2.0713 |
3.7771 |
1.1064 |
4.4070 |
3.9829 |
4.3737 |
1.8028 |
| 1.8070 |
| H10 |
2.5157 |
2.0713 |
3.7771 |
1.1064 |
4.4070 |
4.3737 |
3.9829 |
1.8028 |
1.8070 |
|
Maximum atom distance is 5.1201Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
O2 |
C4 |
104.502 |
|
O2 |
O1 |
C3 |
104.502 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H5 |
104.781 |
|
O1 |
C3 |
H6 |
111.688 |
|
O1 |
C3 |
H7 |
111.688 |
|
O2 |
C4 |
H8 |
104.781 |
|
O2 |
C4 |
H9 |
111.688 |
|
O2 |
C4 |
H10 |
111.688 |
|
H5 |
C3 |
H6 |
109.533 |
|
H5 |
C3 |
H7 |
109.533 |
|
H6 |
C3 |
H7 |
109.500 |
|
H8 |
C4 |
H9 |
109.533 |
|
H8 |
C4 |
H10 |
109.533 |
|
H9 |
C4 |
H10 |
109.500 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.