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Geometry for HCCOH (ethynol) 1A' CS

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

B3LYP/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1345 0.0000   0.1345 0.0017 0.0000
C2 -0.1544 1.3448 0.0000   1.3466 -0.1377 0.0000
O3 0.0304 -1.2128 0.0000   -1.2131 0.0154 0.0000
H4 -0.2575 2.4050 0.0000   2.4080 -0.2277 0.0000
H5 0.9406 -1.5780 0.0000   -1.5895 0.9210 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C1 1.2201 1.3476 2.2851 1.9538
C2 1.2201 2.5643 1.0652 3.1212
O3 1.3476 2.5643 3.6293 0.9807
H4 2.2851 1.0652 3.6293 4.1593
H5 1.9538 3.1212 0.9807 4.1593
Maximum atom distance is 4.1593Å 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 174.023
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 178.284 C1 O3 H5 113.152

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