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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/cc-pVQZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.9766 |
-0.4684 |
0.0000 |
|
-1.0645 |
0.1999 |
0.0000 |
O2 |
0.0000 |
0.5527 |
0.0000 |
|
0.1429 |
-0.5339 |
0.0000 |
O3 |
-1.1927 |
0.0633 |
0.0000 |
|
1.1685 |
0.2472 |
0.0000 |
H4 |
1.9297 |
0.0363 |
0.0000 |
|
-1.8547 |
-0.5340 |
0.0000 |
H5 |
0.8761 |
-1.0770 |
0.8864 |
|
-1.1248 |
0.8138 |
0.8864 |
H6 |
0.8761 |
-1.0770 |
-0.8864 |
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-1.1248 |
0.8138 |
-0.8864 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
H6 |
C1 |
|
1.4129 |
2.2335 |
1.0784 |
1.0799 |
1.0799 |
O2 |
1.4129 |
|
1.2892 |
1.9976 |
2.0516 |
2.0516 |
O3 |
2.2335 |
1.2892 |
| 3.1225 |
2.5231 |
2.5231 |
H4 |
1.0784 |
1.9976 |
3.1225 |
| 1.7706 |
1.7706 |
H5 |
1.0799 |
2.0516 |
2.5231 |
1.7706 |
| 1.7727 |
H6 |
1.0799 |
2.0516 |
2.5231 |
1.7706 |
1.7727 |
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Maximum atom distance is 3.1225Å
between atoms O3 and H4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
O3 |
111.418 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H4 |
105.825 |
|
O2 |
C1 |
H5 |
110.056 |
O2 |
C1 |
H6 |
110.056 |
|
H4 |
C1 |
H5 |
110.241 |
H4 |
C1 |
H6 |
110.241 |
|
H5 |
C1 |
H6 |
110.332 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.