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Geometry for C2H5OO (ethylperoxy radical) 2A' CS

1910171554
InChI=1S/C2H5O2/c1-2-4-3/h2H2,1H3 INChIKey=CGVQNDZUWCSFFT-UHFFFAOYSA-N

M06-2X/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.5035 0.9347 0.0000   -1.7617 0.1751 0.0000
C2 0.0000 0.6854 0.0000   -0.4177 -0.5435 0.0000
O3 -0.1671 -0.7919 0.0000   0.6150 0.5261 0.0000
O4 -1.5405 -1.0655 0.0000   1.8707 -0.0939 0.0000
H5 1.7042 2.0091 0.0000   -2.5755 -0.5545 0.0000
H6 1.9569 0.4884 0.8880   -1.8492 0.8053 0.8880
H7 1.9569 0.4884 -0.8880   -1.8492 0.8053 -0.8880
H8 -0.4893 1.0766 -0.8934   -0.2681 -1.1518 -0.8934
H9 -0.4893 1.0766 0.8934   -0.2681 -1.1518 0.8934
Atom - Atom Distances (Å)
  C1 C2 O3 O4 H5 H6 H7 H8 H9
C1 1.5240 2.4025 3.6424 1.0930 1.0924 1.0924 2.1885 2.1885
C2 1.5240 1.4867 2.3322 2.1579 2.1580 2.1580 1.0912 1.0912
O3 2.4025 1.4867 1.4004 3.3686 2.6342 2.6342 2.0960 2.0960
O4 3.6424 2.3322 1.4004 4.4700 3.9287 3.9287 2.5479 2.5479
H5 1.0930 2.1579 3.3686 4.4700 1.7791 1.7791 2.5454 2.5454
H6 1.0924 2.1580 2.6342 3.9287 1.7791 1.7760 3.0828 2.5160
H7 1.0924 2.1580 2.6342 3.9287 1.7791 1.7760 2.5160 3.0828
H8 2.1885 1.0912 2.0960 2.5479 2.5454 3.0828 2.5160 1.7868
H9 2.1885 1.0912 2.0960 2.5479 2.5454 2.5160 3.0828 1.7868
Maximum atom distance is 4.4700Å between atoms O4 and H5.
picture of ethylperoxy radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 105.866 C2 O3 O4 107.720
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.568 C1 C2 H9 112.568
C2 C1 H5 109.992 C2 C1 H6 110.039
C2 C1 H7 110.039 O3 C2 H8 107.809
O3 C2 H9 107.809 H5 C1 H6 108.992
H5 C1 H7 108.992 H6 C1 H7 108.757
H8 C2 H9 109.921

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.