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 CH3OO- (methylperoxy anion) 1A' CS

1910171554
InChI=1S/CH4O2/c1-3-2/h2H,1H3/p-1 INChIKey=MEUKEBNAABNAEX-UHFFFAOYSA-M

MP3/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0061 -0.3147 0.0000   1.0204 -0.2647 0.0000
O2 0.0000 0.6308 0.0000   -0.0311 0.6301 0.0000
O3 -1.2421 -0.1773 0.0000   -1.2318 -0.2383 0.0000
H4 1.9856 0.2044 0.0000   1.9731 0.3021 0.0000
H5 0.9570 -0.9725 0.8875   1.0037 -0.9241 0.8875
H6 0.9570 -0.9725 -0.8875   1.0037 -0.9241 -0.8875
Atom - Atom Distances (Å)
  C1 O2 O3 H4 H5 H6
C1 1.3807 2.2524 1.1086 1.1058 1.1058
O2 1.3807 1.4818 2.0309 2.0674 2.0674
O3 2.2524 1.4818 3.2502 2.5011 2.5011
H4 1.1086 2.0309 3.2502 1.7975 1.7975
H5 1.1058 2.0674 2.5011 1.7975 1.7750
H6 1.1058 2.0674 2.5011 1.7975 1.7750
Maximum atom distance is 3.2502Å between atoms O3 and H4.
picture of methylperoxy anion
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O2 O3 103.731
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 H4 108.858 O2 C1 H5 112.021
O2 C1 H6 112.021 H4 C1 H5 108.533
H4 C1 H6 108.533 H5 C1 H6 106.758

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