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Geometry for HCCOH (ethynol) 1A' CS

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

LSDA/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1146 0.0000   0.1143 0.0082 0.0000
C2 0.0262 1.3294 0.0000   1.3241 0.1217 0.0000
O3 -0.1214 -1.1809 0.0000   -1.1691 -0.2059 0.0000
H4 0.0615 2.4029 0.0000   2.3923 0.2340 0.0000
H5 0.7522 -1.6198 0.0000   -1.6697 0.6339 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C1 1.2151 1.3011 2.2892 1.8905
C2 1.2151 2.5146 1.0741 3.0373
O3 1.3011 2.5146 3.5885 0.9777
H4 2.2892 1.0741 3.5885 4.0817
H5 1.8905 3.0373 0.9777 4.0817
Maximum atom distance is 4.0817Å 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 175.883
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 179.353 C1 O3 H5 111.326

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