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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)
1A C2
1910171554
InChI=1S/C2H6O2/c1-3-4-2/h1-2H3 INChIKey=SRXOCFMDUSFFAK-UHFFFAOYSA-N
BLYP/STO-3G
Point group is C2
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| O1 |
0.4049 |
0.6328 |
-0.4913 |
|
0.5605 |
-0.5003 |
-0.4913 |
| O2 |
-0.4049 |
-0.6328 |
-0.4913 |
|
-0.5605 |
0.5003 |
-0.4913 |
| C3 |
-0.4049 |
1.5700 |
0.3663 |
|
1.6144 |
0.1505 |
0.3663 |
| C4 |
0.4049 |
-1.5700 |
0.3663 |
|
-1.6144 |
-0.1505 |
0.3663 |
| H5 |
0.1563 |
2.5335 |
0.3661 |
|
2.4765 |
-0.5565 |
0.3661 |
| H6 |
-1.4283 |
1.7412 |
-0.0528 |
|
1.9459 |
1.1337 |
-0.0528 |
| H7 |
-0.5035 |
1.2036 |
1.4196 |
|
1.2682 |
0.3060 |
1.4196 |
| H8 |
-0.1563 |
-2.5335 |
0.3661 |
|
-2.4765 |
0.5565 |
0.3661 |
| H9 |
1.4283 |
-1.7412 |
-0.0528 |
|
-1.9459 |
-1.1337 |
-0.0528 |
| H10 |
0.5035 |
-1.2036 |
1.4196 |
|
-1.2682 |
-0.3060 |
1.4196 |
Atom - Atom Distances (Å)
| |
O1 |
O2 |
C3 |
C4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
| O1 |
|
1.5026 |
1.5065 |
2.3639 |
2.0999 |
2.1866 |
2.1914 |
3.3280 |
2.6221 |
2.6521 |
| O2 |
1.5026 |
| 2.3639 |
1.5065 |
3.3280 |
2.6221 |
2.6521 |
2.0999 |
2.1866 |
2.1914 |
| C3 |
1.5065 |
2.3639 |
| 3.2428 |
1.1150 |
1.1190 |
1.1196 |
4.1110 |
3.8079 |
3.1028 |
| C4 |
2.3639 |
1.5065 |
3.2428 |
| 4.1110 |
3.8079 |
3.1028 |
1.1150 |
1.1190 |
1.1196 |
| H5 |
2.0999 |
3.3280 |
1.1150 |
4.1110 |
| 1.8205 |
1.8204 |
5.0766 |
4.4795 |
3.8982 |
| H6 |
2.1866 |
2.6221 |
1.1190 |
3.8079 |
1.8205 |
| 1.8200 |
4.4795 |
4.5041 |
3.8172 |
| H7 |
2.1914 |
2.6521 |
1.1196 |
3.1028 |
1.8204 |
1.8200 |
| 3.8982 |
3.8172 |
2.6093 |
| H8 |
3.3280 |
2.0999 |
4.1110 |
1.1150 |
5.0766 |
4.4795 |
3.8982 |
| 1.8205 |
1.8204 |
| H9 |
2.6221 |
2.1866 |
3.8079 |
1.1190 |
4.4795 |
4.5041 |
3.8172 |
1.8205 |
| 1.8200 |
| H10 |
2.6521 |
2.1914 |
3.1028 |
1.1196 |
3.8982 |
3.8172 |
2.6093 |
1.8204 |
1.8200 |
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Maximum atom distance is 5.0766Å
between atoms H5 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
O2 |
C4 |
103.549 |
|
O2 |
O1 |
C3 |
103.549 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O1 |
C3 |
H5 |
105.480 |
|
O1 |
C3 |
H6 |
111.937 |
|
O1 |
C3 |
H7 |
112.288 |
|
O2 |
C4 |
H8 |
105.480 |
|
O2 |
C4 |
H9 |
111.937 |
|
O2 |
C4 |
H10 |
112.288 |
|
H5 |
C3 |
H6 |
109.152 |
|
H5 |
C3 |
H7 |
109.100 |
|
H6 |
C3 |
H7 |
108.778 |
|
H8 |
C4 |
H9 |
109.152 |
|
H8 |
C4 |
H10 |
109.100 |
|
H9 |
C4 |
H10 |
108.778 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.