return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for HCCOH (ethynol) 1A' CS

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

PBEPBE/6-311G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1199 0.0000   0.1199 0.0022 0.0000
C2 -0.0026 1.3310 0.0000   1.3309 0.0215 0.0000
O3 -0.0992 -1.1889 0.0000   -1.1869 -0.1208 0.0000
H4 0.0215 2.4006 0.0000   2.3999 0.0651 0.0000
H5 0.7880 -1.5947 0.0000   -1.6088 0.7589 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C1 1.2112 1.3125 2.2809 1.8870
C2 1.2112 2.5218 1.0699 3.0307
O3 1.3125 2.5218 3.5916 0.9756
H4 2.2809 1.0699 3.5916 4.0682
H5 1.8870 3.0307 0.9756 4.0682
Maximum atom distance is 4.0682Å 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 175.540
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 178.581 C1 O3 H5 110.246

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