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Geometry for C2H2 (Acetylene) 1Σg D*H

1910171554
InChI=1S/C2H2/c1-2/h1-2H INChIKey=HSFWRNGVRCDJHI-UHFFFAOYSA-N

B3LYPultrafine/6-31+G**


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.6040
C2 0.0000 0.0000 -0.6040
H3 0.0000 0.0000 1.6705
H4 0.0000 0.0000 -1.6705
Atom - Atom Distances (Å)
  C1 C2 H3 H4
C1 1.2081 1.0665 2.2745
C2 1.2081 2.2745 1.0665
H3 1.0665 2.2745 3.3410
H4 2.2745 1.0665 3.3410
Maximum atom distance is 3.3410Å between atoms H3 and H4.
picture of Acetylene
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 180.000 C2 C1 H3 180.000

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