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Geometry for CH3CCH (propyne) 1A' C3V

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

PBE1PBE/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 -1.2383   -1.2383 0.0000 0.0000
C2 0.0000 0.0000 0.2165   0.2165 0.0000 0.0000
C3 0.0000 0.0000 1.4232   1.4232 0.0000 0.0000
H4 0.0000 0.0000 2.4901   2.4901 0.0000 0.0000
H5 0.0000 1.0223 -1.6328   -1.6328 0.4572 0.9144
H6 0.8853 -0.5111 -1.6328   -1.6328 0.5633 -0.8531
H7 -0.8853 -0.5111 -1.6328   -1.6328 -1.0205 -0.0613
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4548 2.6616 3.7285 1.0957 1.0957 1.0957
C2 1.4548 1.2067 2.2737 2.1130 2.1130 2.1130
C3 2.6616 1.2067 1.0669 3.2224 3.2224 3.2224
H4 3.7285 2.2737 1.0669 4.2478 4.2478 4.2478
H5 1.0957 2.1130 3.2224 4.2478 1.7707 1.7707
H6 1.0957 2.1130 3.2224 4.2478 1.7707 1.7707
H7 1.0957 2.1130 3.2224 4.2478 1.7707 1.7707
Maximum atom distance is 4.2478Å 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 111.098 C2 C1 H6 111.098
C2 C1 H7 111.098 C2 C3 H4 180.000
H5 C1 H6 107.797 H5 C1 H7 107.797
H6 C1 H7 107.797

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