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Geometry for HCCOH (ethynol) 1A' CS

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

CCSD/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1244 0.0000   0.1233 0.0168 0.0000
C2 0.1411 1.3167 0.0000   1.2855 0.3177 0.0000
O3 -0.2178 -1.1733 0.0000   -1.1331 -0.3743 0.0000
H4 0.2678 2.3684 0.0000   2.3105 0.5853 0.0000
H5 0.6284 -1.6284 0.0000   -1.6983 0.4026 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C1 1.2006 1.3159 2.2599 1.8620
C2 1.2006 2.5157 1.0593 2.9850
O3 1.3159 2.5157 3.5748 0.9608
H4 2.2599 1.0593 3.5748 4.0130
H5 1.8620 2.9850 0.9608 4.0130
Maximum atom distance is 4.0130Å 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 177.220
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 179.880 C1 O3 H5 108.742

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