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Geometry for C2H2O2 (Ethanedial) 1Ag C2H

1910171554
InChI=1S/C2H2O2/c3-1-2-4/h1-2H INChIKey=LEQAOMBKQFMDFZ-UHFFFAOYSA-N

B3LYP/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3268 0.6879 0.0000   0.6484 -0.3995 0.0000
C2 0.3268 -0.6879 0.0000   -0.6484 0.3995 0.0000
H3 -1.4328 0.6737 0.0000   0.5144 -1.4974 0.0000
H4 1.4328 -0.6737 0.0000   -0.5144 1.4974 0.0000
O5 0.3268 1.6960 0.0000   1.7214 0.1411 0.0000
O6 -0.3268 -1.6960 0.0000   -1.7214 -0.1411 0.0000
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6
C1 1.5232 1.1060 2.2249 1.2015 2.3839
C2 1.5232 2.2249 1.1060 2.3839 1.2015
H3 1.1060 2.2249 3.1665 2.0350 2.6150
H4 2.2249 1.1060 3.1665 2.6150 2.0350
O5 1.2015 2.3839 2.0350 2.6150 3.4544
O6 2.3839 1.2015 2.6150 2.0350 3.4544
Maximum atom distance is 3.4544Å between atoms O5 and O6.
picture of Ethanedial
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O6 121.625 C2 C1 O5 121.625
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 114.678 C2 C1 H3 114.678
H3 C1 O5 123.697 H4 C2 O6 123.697

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