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Geometry for CH3CCH (propyne) 1A' C3V

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

mPW1PW91/6-31G(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 -1.2342   0.0000 -1.2342 0.0000
C2 0.0000 0.0000 0.2169   0.0000 0.2169 0.0000
C3 0.0000 0.0000 1.4175   0.0000 1.4175 0.0000
H4 0.0000 0.0000 2.4795   0.0000 2.4795 0.0000
H5 0.0000 1.0204 -1.6269   1.0204 -1.6269 0.0000
H6 0.8837 -0.5102 -1.6269   -0.5102 -1.6269 0.8837
H7 -0.8837 -0.5102 -1.6269   -0.5102 -1.6269 -0.8837
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4511 2.6518 3.7137 1.0934 1.0934 1.0934
C2 1.4511 1.2006 2.2626 2.1074 2.1074 2.1074
C3 2.6518 1.2006 1.0619 3.2109 3.2109 3.2109
H4 3.7137 2.2626 1.0619 4.2313 4.2313 4.2313
H5 1.0934 2.1074 3.2109 4.2313 1.7674 1.7674
H6 1.0934 2.1074 3.2109 4.2313 1.7674 1.7674
H7 1.0934 2.1074 3.2109 4.2313 1.7674 1.7674
Maximum atom distance is 4.2313Å 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 111.048 C2 C1 H6 111.048
C2 C1 H7 111.048 C2 C3 H4 180.000
H5 C1 H6 107.850 H5 C1 H7 107.850
H6 C1 H7 107.850

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