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 CH3CCH (propyne) 1A' C3V

1910171554
InChI=1S/C3H4/c1-3-2/h1H,2H3 INChIKey=MWWATHDPGQKSAR-UHFFFAOYSA-N

HF/Def2TZVPP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2377   -1.2377 0.0000 -0.0000
C2 0.0000 0.0000 0.2266   0.2266 0.0000 0.0000
C3 0.0000 0.0000 1.4085   1.4085 0.0000 0.0000
H4 0.0000 0.0000 2.4626   2.4626 0.0000 0.0000
H5 0.0000 1.0137 -1.6158   -1.6158 -1.0137 -0.0000
H6 0.8779 -0.5069 -1.6158   -1.6158 0.5069 -0.8779
H7 -0.8779 -0.5069 -1.6158   -1.6158 0.5069 0.8779
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4643 2.6462 3.7002 1.0819 1.0819 1.0819
C2 1.4643 1.1819 2.2360 2.1029 2.1029 2.1029
C3 2.6462 1.1819 1.0540 3.1897 3.1897 3.1897
H4 3.7002 2.2360 1.0540 4.2024 4.2024 4.2024
H5 1.0819 2.1029 3.1897 4.2024 1.7558 1.7558
H6 1.0819 2.1029 3.1897 4.2024 1.7558 1.7558
H7 1.0819 2.1029 3.1897 4.2024 1.7558 1.7558
Maximum atom distance is 4.2024Å between atoms H4 and H5.
picture of propyne
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 180.000
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 110.455 C2 C1 H6 110.455
C2 C1 H7 110.455 C2 C3 H4 180.000
H5 C1 H6 108.470 H5 C1 H7 108.470
H6 C1 H7 108.470

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