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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

B3LYP/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4940 0.9220 0.0000   1.7447 -0.1948 0.0000
C2 0.0000 0.6753 0.0000   0.4163 0.5318 0.0000
O3 -0.2081 -0.7702 0.0000   -0.6386 -0.4782 0.0000
O4 -1.4906 -1.0689 0.0000   -1.8327 0.0771 0.0000
H5 1.6909 2.0055 0.0000   2.5677 0.5370 0.0000
H6 1.9669 0.4852 0.8931   1.8479 -0.8303 0.8931
H7 1.9669 0.4852 -0.8931   1.8479 -0.8303 -0.8931
H8 -0.4994 1.0764 -0.8961   0.2702 1.1554 -0.8961
H9 -0.4994 1.0764 0.8961   0.2702 1.1554 0.8961
Atom - Atom Distances (Å)
  C1 C2 O3 O4 H5 H6 H7 H8 H9
C1 1.5142 2.4001 3.5877 1.1012 1.1010 1.1010 2.1909 2.1909
C2 1.5142 1.4604 2.2944 2.1514 2.1685 2.1685 1.1015 1.1015
O3 2.4001 1.4604 1.3169 3.3631 2.6653 2.6653 2.0731 2.0731
O4 3.5877 2.2944 1.3169 4.4243 3.8945 3.8945 2.5275 2.5275
H5 1.1012 2.1514 3.3631 4.4243 1.7848 1.7848 2.5424 2.5424
H6 1.1010 2.1685 2.6653 3.8945 1.7848 1.7863 3.1038 2.5361
H7 1.1010 2.1685 2.6653 3.8945 1.7848 1.7863 2.5361 3.1038
H8 2.1909 1.1015 2.0731 2.5275 2.5424 3.1038 2.5361 1.7923
H9 2.1909 1.1015 2.0731 2.5275 2.5424 2.5361 3.1038 1.7923
Maximum atom distance is 4.4243Å 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 107.568 C2 O3 O4 111.304
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.828 C1 C2 H9 112.828
C2 C1 H5 109.679 C2 C1 H6 111.049
C2 C1 H7 111.049 O3 C2 H8 107.206
O3 C2 H9 107.206 H5 C1 H6 108.275
H5 C1 H7 108.275 H6 C1 H7 108.425
H8 C2 H9 108.892

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