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Geometry for CH3CCH (propyne) 1A' C3V

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

MP2/STO-3G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2718   -1.2718 0.0000 0.0000
C2 0.0000 0.0000 0.2304   0.2304 0.0000 0.0000
C3 0.0000 0.0000 1.4505   1.4505 0.0000 0.0000
H4 0.0000 0.0000 2.5301   2.5301 0.0000 0.0000
H5 0.0000 1.0345 -1.6615   -1.6615 1.0345 0.0000
H6 0.8959 -0.5172 -1.6615   -1.6615 -0.5172 0.8959
H7 -0.8959 -0.5172 -1.6615   -1.6615 -0.5172 -0.8959
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.5023 2.7223 3.8019 1.1055 1.1055 1.1055
C2 1.5023 1.2201 2.2997 2.1563 2.1563 2.1563
C3 2.7223 1.2201 1.0796 3.2795 3.2795 3.2795
H4 3.8019 2.2997 1.0796 4.3174 4.3174 4.3174
H5 1.1055 2.1563 3.2795 4.3174 1.7918 1.7918
H6 1.1055 2.1563 3.2795 4.3174 1.7918 1.7918
H7 1.1055 2.1563 3.2795 4.3174 1.7918 1.7918
Maximum atom distance is 4.3174Å 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 110.643 C2 C1 H6 110.643
C2 C1 H7 110.643 C2 C3 H4 180.000
H5 C1 H6 108.275 H5 C1 H7 108.275
H6 C1 H7 108.275

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