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Geometry for CH3CCH (propyne) 1A' C3V

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

MP3=FULL/TZVP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2417   -1.2417 0.0000 0.0000
C2 0.0000 0.0000 0.2206   0.2206 0.0000 0.0000
C3 0.0000 0.0000 1.4200   1.4200 0.0000 0.0000
H4 0.0000 0.0000 2.4794   2.4794 0.0000 0.0000
H5 0.0000 1.0188 -1.6242   -1.6242 0.4556 0.9112
H6 0.8823 -0.5094 -1.6242   -1.6242 0.5613 -0.8502
H7 -0.8823 -0.5094 -1.6242   -1.6242 -1.0169 -0.0610
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4624 2.6617 3.7212 1.0882 1.0882 1.0882
C2 1.4624 1.1994 2.2588 2.1074 2.1074 2.1074
C3 2.6617 1.1994 1.0595 3.2101 3.2101 3.2101
H4 3.7212 2.2588 1.0595 4.2282 4.2282 4.2282
H5 1.0882 2.1074 3.2101 4.2282 1.7646 1.7646
H6 1.0882 2.1074 3.2101 4.2282 1.7646 1.7646
H7 1.0882 2.1074 3.2101 4.2282 1.7646 1.7646
Maximum atom distance is 4.2282Å 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 110.576 C2 C1 H6 110.576
C2 C1 H7 110.576 C2 C3 H4 180.000
H5 C1 H6 108.344 H5 C1 H7 108.344
H6 C1 H7 108.344

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