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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

PBEPBE/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4980 0.9317 0.0000   -1.7520 0.2060 0.0000
C2 0.0000 0.6769 0.0000   -0.4222 -0.5291 0.0000
O3 -0.2134 -0.7602 0.0000   0.6410 0.4611 0.0000
O4 -1.4904 -1.0939 0.0000   1.8472 -0.0745 0.0000
H5 1.6890 2.0121 0.0000   -2.5752 -0.5193 0.0000
H6 1.9701 0.4989 0.8909   -1.8512 0.8388 0.8909
H7 1.9701 0.4989 -0.8909   -1.8512 0.8388 -0.8909
H8 -0.4932 1.0853 -0.8933   -0.2914 -1.1560 -0.8933
H9 -0.4932 1.0853 0.8933   -0.2914 -1.1560 0.8933
Atom - Atom Distances (Å)
  C1 C2 O3 O4 H5 H6 H7 H8 H9
C1 1.5195 2.4065 3.6102 1.0971 1.0972 1.0972 2.1878 2.1878
C2 1.5195 1.4529 2.3145 2.1530 2.1695 2.1695 1.0991 1.0991
O3 2.4065 1.4529 1.3199 3.3622 2.6734 2.6734 2.0693 2.0693
O4 3.6102 2.3145 1.3199 4.4447 3.9123 3.9123 2.5576 2.5576
H5 1.0971 2.1530 3.3622 4.4447 1.7783 1.7783 2.5336 2.5336
H6 1.0972 2.1695 2.6734 3.9123 1.7783 1.7818 3.0976 2.5322
H7 1.0972 2.1695 2.6734 3.9123 1.7783 1.7818 2.5322 3.0976
H8 2.1878 1.0991 2.0693 2.5576 2.5336 3.0976 2.5322 1.7866
H9 2.1878 1.0991 2.0693 2.5576 2.5336 2.5322 3.0976 1.7866
Maximum atom distance is 4.4447Å 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 108.099 C2 O3 O4 113.091
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.339 C1 C2 H9 112.339
C2 C1 H5 109.679 C2 C1 H6 110.984
C2 C1 H7 110.984 O3 C2 H8 107.555
O3 C2 H9 107.555 H5 C1 H6 108.269
H5 C1 H7 108.269 H6 C1 H7 108.571
H8 C2 H9 108.733

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