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Geometry for CH3CCH (propyne) 1A' C3V

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

B3PW91/6-31G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2391   -1.2391 0.0000 0.0000
C2 0.0000 0.0000 0.2162   0.2162 0.0000 0.0000
C3 0.0000 0.0000 1.4244   1.4244 0.0000 0.0000
H4 0.0000 0.0000 2.4905   2.4905 0.0000 0.0000
H5 0.0000 1.0219 -1.6332   -1.6332 1.0219 0.0000
H6 0.8850 -0.5110 -1.6332   -1.6332 -0.5110 0.8850
H7 -0.8850 -0.5110 -1.6332   -1.6332 -0.5110 -0.8850
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4553 2.6635 3.7296 1.0952 1.0952 1.0952
C2 1.4553 1.2082 2.2742 2.1130 2.1130 2.1130
C3 2.6635 1.2082 1.0661 3.2238 3.2238 3.2238
H4 3.7296 2.2742 1.0661 4.2484 4.2484 4.2484
H5 1.0952 2.1130 3.2238 4.2484 1.7700 1.7700
H6 1.0952 2.1130 3.2238 4.2484 1.7700 1.7700
H7 1.0952 2.1130 3.2238 4.2484 1.7700 1.7700
Maximum atom distance is 4.2484Å 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 111.087 C2 C1 H6 111.087
C2 C1 H7 111.087 C2 C3 H4 180.000
H5 C1 H6 107.808 H5 C1 H7 107.808
H6 C1 H7 107.808

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