return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H5OO (ethylperoxy radical) 2A' CS

1910171554
InChI=1S/C2H5O2/c1-2-4-3/h2H2,1H3 INChIKey=CGVQNDZUWCSFFT-UHFFFAOYSA-N

wB97X-D/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.4980 0.9091 0.0000   1.7409 -0.1992 0.0000
C2 0.0000 0.6714 0.0000   0.4113 0.5306 0.0000
O3 -0.2176 -0.7548 0.0000   -0.6345 -0.4632 0.0000
O4 -1.4873 -1.0669 0.0000   -1.8291 0.0680 0.0000
H5 1.6956 1.9842 0.0000   2.5558 0.5294 0.0000
H6 1.9627 0.4729 0.8881   1.8410 -0.8287 0.8881
H7 1.9627 0.4729 -0.8881   1.8410 -0.8287 -0.8881
H8 -0.4848 1.0805 -0.8911   0.2788 1.1510 -0.8911
H9 -0.4848 1.0805 0.8911   0.2788 1.1510 0.8911
Atom - Atom Distances (Å)
  C1 C2 O3 O4 H5 H6 H7 H8 H9
C1 1.5167 2.3900 3.5800 1.0931 1.0931 1.0931 2.1805 2.1805
C2 1.5167 1.4427 2.2877 2.1445 2.1634 2.1634 1.0938 1.0938
O3 2.3900 1.4427 1.3074 3.3411 2.6552 2.6552 2.0576 2.0576
O4 3.5800 2.2877 1.3074 4.4091 3.8810 3.8810 2.5319 2.5319
H5 1.0931 2.1445 3.3411 4.4091 1.7732 1.7732 2.5229 2.5229
H6 1.0931 2.1634 2.6552 3.8810 1.7732 1.7762 3.0862 2.5218
H7 1.0931 2.1634 2.6552 3.8810 1.7732 1.7762 2.5218 3.0862
H8 2.1805 1.0938 2.0576 2.5319 2.5229 3.0862 2.5218 1.7822
H9 2.1805 1.0938 2.0576 2.5319 2.5229 2.5218 3.0862 1.7822
Maximum atom distance is 4.4091Å 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 107.695 C2 O3 O4 112.486
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H8 112.276 C1 C2 H9 112.276
C2 C1 H5 109.435 C2 C1 H6 110.937
C2 C1 H7 110.937 O3 C2 H8 107.632
O3 C2 H9 107.632 H5 C1 H6 108.396
H5 C1 H7 108.396 H6 C1 H7 108.667
H8 C2 H9 109.109

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