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Geometry for CH3CCH (propyne) 1A' C3V

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

PBEPBE/6-31G(2df,p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2395   0.0000 1.2395 0.0000
C2 0.0000 0.0000 0.2150   0.0000 -0.2150 -0.0000
C3 0.0000 0.0000 1.4284   0.0000 -1.4284 -0.0000
H4 0.0000 0.0000 2.4981   0.0000 -2.4981 -0.0000
H5 0.0000 1.0278 -1.6403   1.0278 1.6403 0.0000
H6 0.8901 -0.5139 -1.6403   -0.5139 1.6403 -0.8901
H7 -0.8901 -0.5139 -1.6403   -0.5139 1.6403 0.8901
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4545 2.6679 3.7376 1.1032 1.1032 1.1032
C2 1.4545 1.2134 2.2831 2.1209 2.1209 2.1209
C3 2.6679 1.2134 1.0697 3.2362 3.2362 3.2362
H4 3.7376 2.2831 1.0697 4.2641 4.2641 4.2641
H5 1.1032 2.1209 3.2362 4.2641 1.7802 1.7802
H6 1.1032 2.1209 3.2362 4.2641 1.7802 1.7802
H7 1.1032 2.1209 3.2362 4.2641 1.7802 1.7802
Maximum atom distance is 4.2641Å 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 111.303 C2 C1 H6 111.303
C2 C1 H7 111.303 C2 C3 H4 180.000
H5 C1 H6 107.579 H5 C1 H7 107.579
H6 C1 H7 107.579

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