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Geometry for CH3CCH (propyne) 1A' C3V

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

PBEPBE/Def2TZVPP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2389   -1.2389 0.0000 0.0000
C2 0.0000 0.0000 0.2145   0.2145 0.0000 0.0000
C3 0.0000 0.0000 1.4258   1.4258 0.0000 0.0000
H4 0.0000 0.0000 2.4954   2.4954 0.0000 0.0000
H5 0.0000 1.0261 -1.6347   -1.6347 1.0261 0.0000
H6 0.8886 -0.5130 -1.6347   -1.6347 -0.5130 0.8886
H7 -0.8886 -0.5130 -1.6347   -1.6347 -0.5130 -0.8886
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4534 2.6646 3.7342 1.0998 1.0998 1.0998
C2 1.4534 1.2112 2.2808 2.1148 2.1148 2.1148
C3 2.6646 1.2112 1.0696 3.2279 3.2279 3.2279
H4 3.7342 2.2808 1.0696 4.2556 4.2556 4.2556
H5 1.0998 2.1148 3.2279 4.2556 1.7772 1.7772
H6 1.0998 2.1148 3.2279 4.2556 1.7772 1.7772
H7 1.0998 2.1148 3.2279 4.2556 1.7772 1.7772
Maximum atom distance is 4.2556Å 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 111.096 C2 C1 H6 111.096
C2 C1 H7 111.096 C2 C3 H4 180.000
H5 C1 H6 107.799 H5 C1 H7 107.799
H6 C1 H7 107.799

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