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Geometry for CH3CCH (propyne) 1A' C3V

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

CCD/6-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2619   0.0000 1.2619 0.0000
C2 0.0000 0.0000 0.2226   0.0000 -0.2226 -0.0000
C3 0.0000 0.0000 1.4478   0.0000 -1.4478 -0.0000
H4 0.0000 0.0000 2.5204   0.0000 -2.5204 -0.0000
H5 0.0000 1.0293 -1.6570   1.0293 1.6570 0.0000
H6 0.8914 -0.5147 -1.6570   -0.5147 1.6570 -0.8914
H7 -0.8914 -0.5147 -1.6570   -0.5147 1.6570 0.8914
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4846 2.7097 3.7824 1.1025 1.1025 1.1025
C2 1.4846 1.2251 2.2978 2.1430 2.1430 2.1430
C3 2.7097 1.2251 1.0727 3.2709 3.2709 3.2709
H4 3.7824 2.2978 1.0727 4.3024 4.3024 4.3024
H5 1.1025 2.1430 3.2709 4.3024 1.7828 1.7828
H6 1.1025 2.1430 3.2709 4.3024 1.7828 1.7828
H7 1.1025 2.1430 3.2709 4.3024 1.7828 1.7828
Maximum atom distance is 4.3024Å 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 110.998 C2 C1 H6 110.998
C2 C1 H7 110.998 C2 C3 H4 180.000
H5 C1 H6 107.902 H5 C1 H7 107.902
H6 C1 H7 107.902

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