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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

HF/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4939 0.8826 0.0000   1.7243 -0.1935 0.0000
C2 0.0000 0.6574 0.0000   0.3954 0.5252 0.0000
O3 -0.2205 -0.7480 0.0000   -0.6260 -0.4649 0.0000
O4 -1.4827 -1.0301 0.0000   -1.8041 0.0689 0.0000
H5 1.7013 1.9454 0.0000   2.5293 0.5306 0.0000
H6 1.9485 0.4440 0.8787   1.8237 -0.8174 0.8787
H7 1.9485 0.4440 -0.8787   1.8237 -0.8174 -0.8787
H8 -0.4683 1.0758 -0.8802   0.2730 1.1411 -0.8802
H9 -0.4683 1.0758 0.8802   0.2730 1.1411 0.8802
Atom - Atom Distances (Å)
  C1 C2 O3 O4 H5 H6 H7 H8 H9
C1 1.5107 2.3659 3.5381 1.0828 1.0822 1.0822 2.1592 2.1592
C2 1.5107 1.4226 2.2463 2.1339 2.1481 2.1481 1.0812 1.0812
O3 2.3659 1.4226 1.2934 3.3087 2.6263 2.6263 2.0402 2.0402
O4 3.5381 2.2463 1.2934 4.3579 3.8364 3.8364 2.4977 2.4977
H5 1.0828 2.1339 3.3087 4.3579 1.7570 1.7570 2.4976 2.4976
H6 1.0822 2.1481 2.6263 3.8364 1.7570 1.7573 3.0551 2.4980
H7 1.0822 2.1481 2.6263 3.8364 1.7570 1.7573 2.4980 3.0551
H8 2.1592 1.0812 2.0402 2.4977 2.4976 3.0551 2.4980 1.7604
H9 2.1592 1.0812 2.0402 2.4977 2.4976 2.4980 3.0551 1.7604
Maximum atom distance is 4.3579Å 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 107.488 C2 O3 O4 111.516
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 111.752 C1 C2 H9 111.752
C2 C1 H5 109.619 C2 C1 H6 110.795
C2 C1 H7 110.795 O3 C2 H8 108.371
O3 C2 H9 108.371 H5 C1 H6 108.499
H5 C1 H7 108.499 H6 C1 H7 108.570
H8 C2 H9 108.986

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