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Geometry for CH3CCH (propyne) 1A' C3V

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

HF/6-311+G(3df,2p)


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2378   -1.2378 0.0000 0.0000
C2 0.0000 0.0000 0.2268   0.2268 0.0000 0.0000
C3 0.0000 0.0000 1.4085   1.4085 0.0000 0.0000
H4 0.0000 0.0000 2.4626   2.4626 0.0000 0.0000
H5 0.0000 1.0138 -1.6159   -1.6159 1.0138 0.0000
H6 0.8780 -0.5069 -1.6159   -1.6159 -0.5069 0.8780
H7 -0.8780 -0.5069 -1.6159   -1.6159 -0.5069 -0.8780
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4646 2.6462 3.7003 1.0820 1.0820 1.0820
C2 1.4646 1.1816 2.2358 2.1032 2.1032 2.1032
C3 2.6462 1.1816 1.0541 3.1898 3.1898 3.1898
H4 3.7003 2.2358 1.0541 4.2026 4.2026 4.2026
H5 1.0820 2.1032 3.1898 4.2026 1.7559 1.7559
H6 1.0820 2.1032 3.1898 4.2026 1.7559 1.7559
H7 1.0820 2.1032 3.1898 4.2026 1.7559 1.7559
Maximum atom distance is 4.2026Å 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 110.458 C2 C1 H6 110.458
C2 C1 H7 110.458 C2 C3 H4 180.000
H5 C1 H6 108.466 H5 C1 H7 108.466
H6 C1 H7 108.466

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