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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   -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
Maximum atom distance is 3.1225Å between atoms O3 and H4.
picture of methylperoxy radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 O3 111.418
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.