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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 CH3OO (methylperoxy radical)
2A" CS
1910171554
InChI=1S/CH3O2/c1-3-2/h1H3 INChIKey=WTFNSXYULBQCQV-UHFFFAOYSA-N
HF/LANL2DZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.0298 |
-0.4538 |
0.0000 |
|
-1.1103 |
0.1835 |
0.0000 |
O2 |
0.0000 |
0.5703 |
0.0000 |
|
0.1418 |
-0.5524 |
0.0000 |
O3 |
-1.2529 |
0.0244 |
0.0000 |
|
1.2196 |
0.2880 |
0.0000 |
H4 |
1.9613 |
0.0876 |
0.0000 |
|
-1.8779 |
-0.5725 |
0.0000 |
H5 |
0.9417 |
-1.0612 |
0.8878 |
|
-1.1760 |
0.7937 |
0.8878 |
H6 |
0.9417 |
-1.0612 |
-0.8878 |
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-1.1760 |
0.7937 |
-0.8878 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.4524 |
2.3322 |
1.0774 |
1.0793 |
1.0793 |
O2 |
1.4524 |
|
1.3667 |
2.0198 |
2.0825 |
2.0825 |
O3 |
2.3322 |
1.3667 |
| 3.2148 |
2.6044 |
2.6044 |
H4 |
1.0774 |
2.0198 |
3.2148 |
| 1.7741 |
1.7741 |
H5 |
1.0793 |
2.0825 |
2.6044 |
1.7741 |
| 1.7756 |
H6 |
1.0793 |
2.0825 |
2.6044 |
1.7741 |
1.7756 |
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Maximum atom distance is 3.2148Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
O3 |
111.610 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H4 |
104.992 |
|
O2 |
C1 |
H5 |
109.814 |
O2 |
C1 |
H6 |
109.814 |
|
H4 |
C1 |
H5 |
110.691 |
H4 |
C1 |
H6 |
110.691 |
|
H5 |
C1 |
H6 |
110.691 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.