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Geometry for CH3CCH (propyne) 1A' C3V

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

HSEh1PBE/6-31+G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2392   -1.2392 -0.0000 0.0000
C2 0.0000 0.0000 0.2150   0.2150 0.0000 0.0000
C3 0.0000 0.0000 1.4242   1.4242 0.0000 0.0000
H4 0.0000 0.0000 2.4906   2.4906 0.0000 0.0000
H5 0.0000 1.0223 -1.6302   -1.6302 -1.0223 0.0000
H6 0.8854 -0.5112 -1.6302   -1.6302 0.5112 -0.8854
H7 -0.8854 -0.5112 -1.6302   -1.6302 0.5112 0.8854
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4542 2.6633 3.7298 1.0946 1.0946 1.0946
C2 1.4542 1.2091 2.2756 2.1095 2.1095 2.1095
C3 2.6633 1.2091 1.0664 3.2209 3.2209 3.2209
H4 3.7298 2.2756 1.0664 4.2457 4.2457 4.2457
H5 1.0946 2.1095 3.2209 4.2457 1.7707 1.7707
H6 1.0946 2.1095 3.2209 4.2457 1.7707 1.7707
H7 1.0946 2.1095 3.2209 4.2457 1.7707 1.7707
Maximum atom distance is 4.2457Å 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 110.933 C2 C1 H6 110.933
C2 C1 H7 110.933 C2 C3 H4 180.000
H5 C1 H6 107.970 H5 C1 H7 107.970
H6 C1 H7 107.970

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