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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

B1B95/3-21G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4952 0.9390 0.0000   1.7565 -0.1789 0.0000
C2 0.0000 0.6862 0.0000   0.4219 0.5411 0.0000
O3 -0.1609 -0.7944 0.0000   -0.6154 -0.5275 0.0000
O4 -1.5372 -1.0686 0.0000   -1.8693 0.1026 0.0000
H5 1.6928 2.0129 0.0000   2.5727 0.5464 0.0000
H6 1.9517 0.4965 0.8866   1.8444 -0.8086 0.8866
H7 1.9517 0.4965 -0.8866   1.8444 -0.8086 -0.8866
H8 -0.4911 1.0734 -0.8921   0.2728 1.1485 -0.8921
H9 -0.4911 1.0734 0.8921   0.2728 1.1485 0.8921
Atom - Atom Distances (Å)
  C1 C2 O3 O4 H5 H6 H7 H8 H9
C1 1.5164 2.3973 3.6367 1.0920 1.0910 1.0910 2.1815 2.1815
C2 1.5164 1.4892 2.3329 2.1507 2.1520 2.1520 1.0895 1.0895
O3 2.3973 1.4892 1.4034 3.3640 2.6297 2.6297 2.0961 2.0961
O4 3.6367 2.3329 1.4034 4.4641 3.9253 3.9253 2.5453 2.5453
H5 1.0920 2.1507 3.3640 4.4641 1.7755 1.7755 2.5392 2.5392
H6 1.0910 2.1520 2.6297 3.9253 1.7755 1.7731 3.0763 2.5100
H7 1.0910 2.1520 2.6297 3.9253 1.7755 1.7731 2.5100 3.0763
H8 2.1815 1.0895 2.0961 2.5453 2.5392 3.0763 2.5100 1.7842
H9 2.1815 1.0895 2.0961 2.5453 2.5392 2.5100 3.0763 1.7842
Maximum atom distance is 4.4641Å 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 105.799 C2 O3 O4 107.471
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.656 C1 C2 H9 112.656
C2 C1 H5 110.024 C2 C1 H6 110.184
C2 C1 H7 110.184 O3 C2 H8 107.738
O3 C2 H9 107.738 H5 C1 H6 108.852
H5 C1 H7 108.852 H6 C1 H7 108.708
H8 C2 H9 109.935

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