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Geometry for HCCOH (ethynol) 1A' CS

1910171554
InChI=1S/C2H2O/c1-2-3/h1,3H INChIKey=QFXZANXYUCUTQH-UHFFFAOYSA-N

B97D3/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1207 0.0000   0.1207 0.0005 0.0000
C2 0.0725 1.3264 0.0000   1.3261 0.0778 0.0000
O3 -0.1607 -1.1823 0.0000   -1.1817 -0.1654 0.0000
H4 0.1425 2.3882 0.0000   2.3876 0.1521 0.0000
H5 0.7080 -1.6119 0.0000   -1.6148 0.7015 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C1 1.2079 1.3129 2.2720 1.8717
C2 1.2079 2.5196 1.0641 3.0063
O3 1.3129 2.5196 3.5834 0.9691
H4 2.2720 1.0641 3.5834 4.0399
H5 1.8717 3.0063 0.9691 4.0399
Maximum atom distance is 4.0399Å between atoms H4 and H5.
picture of ethynol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 O3 170.233
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 173.800 C1 O3 H5 106.231

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