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

B3LYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.1436 0.0000   0.1433 0.0097 0.0000
C2 -0.1471 1.3399 0.0000   1.3468 -0.0560 0.0000
O3 0.0157 -1.2311 0.0000   -1.2293 -0.0678 0.0000
H4 -0.2598 2.4105 0.0000   2.4226 -0.0958 0.0000
H5 1.0170 -1.4631 0.0000   -1.5286 0.9155 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5
C1 1.2053 1.3748 2.2817 1.9015
C2 1.2053 2.5761 1.0765 3.0351
O3 1.3748 2.5761 3.6520 1.0279
H4 2.2817 1.0765 3.6520 4.0786
H5 1.9015 3.0351 1.0279 4.0786
Maximum atom distance is 4.0786Å 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 173.643
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H4 178.997 C1 O3 H5 103.697

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