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Geometry for C2H2 (Acetylene) 1Σg D*H

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

B3LYPultrafine/cc-pVTZ


Point group is D∞h
Atom Internal
x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.5980
C2 0.0000 0.0000 -0.5980
H3 0.0000 0.0000 1.6596
H4 0.0000 0.0000 -1.6596
Atom - Atom Distances (Å)
  C1 C2 H3 H4
C1 1.1960 1.0616 2.2576
C2 1.1960 2.2576 1.0616
H3 1.0616 2.2576 3.3192
H4 2.2576 1.0616 3.3192
Maximum atom distance is 3.3192Å 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.