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Geometry for CH3CCH (propyne) 1A' C3V

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

QCISD/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2498   0.0000 -1.2498 0.0000
C2 0.0000 0.0000 0.2200   0.0000 0.2200 0.0000
C3 0.0000 0.0000 1.4312   0.0000 1.4312 0.0000
H4 0.0000 0.0000 2.4983   0.0000 2.4983 0.0000
H5 0.0000 1.0250 -1.6356   1.0250 -1.6356 0.0000
H6 0.8876 -0.5125 -1.6356   -0.5125 -1.6356 0.8876
H7 -0.8876 -0.5125 -1.6356   -0.5125 -1.6356 -0.8876
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4698 2.6810 3.7481 1.0952 1.0952 1.0952
C2 1.4698 1.2112 2.2783 2.1198 2.1198 2.1198
C3 2.6810 1.2112 1.0670 3.2335 3.2335 3.2335
H4 3.7481 2.2783 1.0670 4.2590 4.2590 4.2590
H5 1.0952 2.1198 3.2335 4.2590 1.7753 1.7753
H6 1.0952 2.1198 3.2335 4.2590 1.7753 1.7753
H7 1.0952 2.1198 3.2335 4.2590 1.7753 1.7753
Maximum atom distance is 4.2590Å between atoms H4 and H6.
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 110.625 C2 C1 H6 110.625
C2 C1 H7 110.625 C2 C3 H4 180.000
H5 C1 H6 108.293 H5 C1 H7 108.293
H6 C1 H7 108.293

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