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Geometry for CH3CCH (propyne) 1A' C3V

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

CCSD(T)=FULL/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 -1.2442   -1.2442 0.0000 0.0000
C2 0.0000 0.0000 0.2177   0.2177 0.0000 0.0000
C3 0.0000 0.0000 1.4265   1.4265 0.0000 0.0000
H4 0.0000 0.0000 2.4896   2.4896 0.0000 0.0000
H5 0.0000 1.0197 -1.6296   -1.6296 0.9935 -0.2295
H6 0.8831 -0.5099 -1.6296   -1.6296 -0.2980 0.9752
H7 -0.8831 -0.5099 -1.6296   -1.6296 -0.6956 -0.7457
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4619 2.6707 3.7338 1.0901 1.0901 1.0901
C2 1.4619 1.2088 2.2719 2.1100 2.1100 2.1100
C3 2.6707 1.2088 1.0631 3.2217 3.2217 3.2217
H4 3.7338 2.2719 1.0631 4.2435 4.2435 4.2435
H5 1.0901 2.1100 3.2217 4.2435 1.7662 1.7662
H6 1.0901 2.1100 3.2217 4.2435 1.7662 1.7662
H7 1.0901 2.1100 3.2217 4.2435 1.7662 1.7662
Maximum atom distance is 4.2435Å 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 110.701 C2 C1 H6 110.701
C2 C1 H7 110.701 C2 C3 H4 180.000
H5 C1 H6 108.214 H5 C1 H7 108.214
H6 C1 H7 108.214

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