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Geometry for CH3CCH (propyne) 1A' C3V

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

MP2/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2586   -1.2586 0.0000 0.0000
C2 0.0000 0.0000 0.2136   0.2136 0.0000 0.0000
C3 0.0000 0.0000 1.4471   1.4471 0.0000 0.0000
H4 0.0000 0.0000 2.5209   2.5209 0.0000 0.0000
H5 0.0000 1.0306 -1.6445   -1.6445 1.0306 0.0000
H6 0.8925 -0.5153 -1.6445   -1.6445 -0.5153 0.8925
H7 -0.8925 -0.5153 -1.6445   -1.6445 -0.5153 -0.8925
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4721 2.7057 3.7795 1.1005 1.1005 1.1005
C2 1.4721 1.2336 2.3073 2.1247 2.1247 2.1247
C3 2.7057 1.2336 1.0737 3.2589 3.2589 3.2589
H4 3.7795 2.3073 1.0737 4.2909 4.2909 4.2909
H5 1.1005 2.1247 3.2589 4.2909 1.7850 1.7850
H6 1.1005 2.1247 3.2589 4.2909 1.7850 1.7850
H7 1.1005 2.1247 3.2589 4.2909 1.7850 1.7850
Maximum atom distance is 4.2909Å between atoms H4 and H6.
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 110.527 C2 C1 H6 110.527
C2 C1 H7 110.527 C2 C3 H4 180.000
H5 C1 H6 108.395 H5 C1 H7 108.395
H6 C1 H7 108.395

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