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Geometry for C2H2O2 (Ethanedial) 1Ag C2H

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

mPW1PW91/cc-pVTZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.7585 0.0000   0.6452 -0.3989 0.0000
C2 0.0000 -0.7585 0.0000   -0.6452 0.3989 0.0000
H3 1.0033 1.2217 0.0000   1.5668 0.2109 0.0000
H4 -1.0033 -1.2217 0.0000   -1.5668 -0.2109 0.0000
O5 -1.0206 1.3855 0.0000   0.6417 -1.5967 0.0000
O6 1.0206 -1.3855 0.0000   -0.6417 1.5967 0.0000
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6
C1 1.5170 1.1051 2.2199 1.1978 2.3745
C2 1.5170 2.2199 1.1051 2.3745 1.1978
H3 1.1051 2.2199 3.1619 2.0306 2.6073
H4 2.2199 1.1051 3.1619 2.6073 2.0306
O5 1.1978 2.3745 2.0306 2.6073 3.4416
O6 2.3745 1.1978 2.6073 2.0306 3.4416
Maximum atom distance is 3.4416Å 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 121.562 C2 C1 O5 121.562
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 114.782 C2 C1 H3 114.782
H3 C1 O5 123.656 H4 C2 O6 123.656

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