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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

B2PLYP=FULLultrafine/6-31G*


Point group is Cs
Atom Internal
x (Å) y (Å) z (Å)
C1 1.4941 0.9157 0.0000
C2 0.0000 0.6763 0.0000
O3 -0.2028 -0.7691 0.0000
O4 -1.4957 -1.0613 0.0000
H5 1.6940 1.9901 0.0000
H6 1.9579 0.4790 0.8869
H7 1.9579 0.4790 -0.8869
H8 -0.4934 1.0715 -0.8898
H9 -0.4934 1.0715 0.8898
Atom - Atom Distances (Å)
  C1 C2 O3 O4 H5 H6 H7 H8 H9
C1 1.5132 2.3912 3.5843 1.0928 1.0919 1.0919 2.1831 2.1831
C2 1.5132 1.4595 2.2926 2.1438 2.1585 2.1585 1.0915 1.0915
O3 2.3912 1.4595 1.3255 3.3482 2.6482 2.6482 2.0649 2.0649
O4 3.5843 2.2926 1.3255 4.4141 3.8841 3.8841 2.5189 2.5189
H5 1.0928 2.1438 3.3482 4.4141 1.7718 1.7718 2.5338 2.5338
H6 1.0919 2.1585 2.6482 3.8841 1.7718 1.7737 3.0849 2.5219
H7 1.0919 2.1585 2.6482 3.8841 1.7718 1.7737 2.5219 3.0849
H8 2.1831 1.0915 2.0649 2.5189 2.5338 3.0849 2.5219 1.7796
H9 2.1831 1.0915 2.0649 2.5189 2.5338 2.5219 3.0849 1.7796
Maximum atom distance is 4.4141Å 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 107.091 C2 O3 O4 110.722
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.895 C1 C2 H9 112.895
C2 C1 H5 109.645 C2 C1 H6 110.865
C2 C1 H7 110.865 O3 C2 H8 107.206
O3 C2 H9 107.206 H5 C1 H6 108.387
H5 C1 H7 108.387 H6 C1 H7 108.620
H8 C2 H9 109.212

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