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Geometry for CH3CCH (propyne) 1A' C3V

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

wB97X-D/aug-cc-pVQZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2363   0.0000 1.2363 -0.0000
C2 0.0000 0.0000 0.2191   0.0000 -0.2191 0.0000
C3 0.0000 0.0000 1.4148   0.0000 -1.4148 0.0000
H4 0.0000 0.0000 2.4767   0.0000 -2.4767 0.0000
H5 0.0000 1.0192 -1.6209   1.0192 1.6209 -0.0000
H6 0.8827 -0.5096 -1.6209   -0.5096 1.6209 -0.8827
H7 -0.8827 -0.5096 -1.6209   -0.5096 1.6209 0.8827
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4554 2.6511 3.7130 1.0894 1.0894 1.0894
C2 1.4554 1.1957 2.2576 2.1034 2.1034 2.1034
C3 2.6511 1.1957 1.0619 3.2022 3.2022 3.2022
H4 3.7130 2.2576 1.0619 4.2225 4.2225 4.2225
H5 1.0894 2.1034 3.2022 4.2225 1.7653 1.7653
H6 1.0894 2.1034 3.2022 4.2225 1.7653 1.7653
H7 1.0894 2.1034 3.2022 4.2225 1.7653 1.7653
Maximum atom distance is 4.2225Å 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 110.677 C2 C1 H6 110.677
C2 C1 H7 110.677 C2 C3 H4 180.000
H5 C1 H6 108.239 H5 C1 H7 108.239
H6 C1 H7 108.239

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