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Geometry for C2H2O2 (Ethanedial) 1Ag C2H

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

PBE1PBE/6-31+G**


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.3294 0.6849 0.0000   0.6446 -0.4025 0.0000
C2 0.3294 -0.6849 0.0000   -0.6446 0.4025 0.0000
H3 -1.4374 0.6779 0.0000   0.5162 -1.5030 0.0000
H4 1.4374 -0.6779 0.0000   -0.5162 1.5030 0.0000
O5 0.3294 1.6957 0.0000   1.7216 0.1415 0.0000
O6 -0.3294 -1.6957 0.0000   -1.7216 -0.1415 0.0000
Atom - Atom Distances (Å)
  C1 C2 H3 H4 O5 O6
C1 1.5199 1.1080 2.2313 1.2066 2.3805
C2 1.5199 2.2313 1.1080 2.3805 1.2066
H3 1.1080 2.2313 3.1784 2.0390 2.6195
H4 2.2313 1.1080 3.1784 2.6195 2.0390
O5 1.2066 2.3805 2.0390 2.6195 3.4547
O6 2.3805 1.2066 2.6195 2.0390 3.4547
Maximum atom distance is 3.4547Å 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 121.215 C2 C1 O5 121.215
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 115.330 C2 C1 H3 115.330
H3 C1 O5 123.454 H4 C2 O6 123.454

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