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Geometry for CH3CCH (propyne) 1A' C3V

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

BLYP/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2511   0.0000 1.2511 0.0000
C2 0.0000 0.0000 0.2205   0.0000 -0.2205 -0.0000
C3 0.0000 0.0000 1.4359   0.0000 -1.4359 -0.0000
H4 0.0000 0.0000 2.5038   0.0000 -2.5038 -0.0000
H5 0.0000 1.0316 -1.6452   1.0316 1.6452 0.0000
H6 0.8934 -0.5158 -1.6452   -0.5158 1.6452 -0.8934
H7 -0.8934 -0.5158 -1.6452   -0.5158 1.6452 0.8934
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4715 2.6870 3.7549 1.1044 1.1044 1.1044
C2 1.4715 1.2154 2.2834 2.1319 2.1319 2.1319
C3 2.6870 1.2154 1.0679 3.2493 3.2493 3.2493
H4 3.7549 2.2834 1.0679 4.2754 4.2754 4.2754
H5 1.1044 2.1319 3.2493 4.2754 1.7868 1.7868
H6 1.1044 2.1319 3.2493 4.2754 1.7868 1.7868
H7 1.1044 2.1319 3.2493 4.2754 1.7868 1.7868
Maximum atom distance is 4.2754Å 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 110.911 C2 C1 H6 110.911
C2 C1 H7 110.911 C2 C3 H4 180.000
H5 C1 H6 107.994 H5 C1 H7 107.994
H6 C1 H7 107.994

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