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Geometry for CH3CCH (propyne) 1A' C3V

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

HSEh1PBE/STO-3G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2526   -1.2526 0.0000 0.0000
C2 0.0000 0.0000 0.2283   0.2283 0.0000 0.0000
C3 0.0000 0.0000 1.4278   1.4278 0.0000 0.0000
H4 0.0000 0.0000 2.5049   2.5049 0.0000 0.0000
H5 0.0000 1.0302 -1.6419   -1.6419 -0.1457 1.0198
H6 0.8922 -0.5151 -1.6419   -1.6419 0.9560 -0.3837
H7 -0.8922 -0.5151 -1.6419   -1.6419 -0.8103 -0.6361
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4810 2.6804 3.7576 1.1013 1.1013 1.1013
C2 1.4810 1.1995 2.2766 2.1352 2.1352 2.1352
C3 2.6804 1.1995 1.0771 3.2380 3.2380 3.2380
H4 3.7576 2.2766 1.0771 4.2729 4.2729 4.2729
H5 1.1013 2.1352 3.2380 4.2729 1.7843 1.7843
H6 1.1013 2.1352 3.2380 4.2729 1.7843 1.7843
H7 1.1013 2.1352 3.2380 4.2729 1.7843 1.7843
Maximum atom distance is 4.2729Å 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.