return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CCH (propyne) 1A' C3V

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

BLYP/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2439   0.0000 1.2439 -0.0000
C2 0.0000 0.0000 0.2193   0.0000 -0.2193 0.0000
C3 0.0000 0.0000 1.4302   0.0000 -1.4302 0.0000
H4 0.0000 0.0000 2.4999   0.0000 -2.4999 0.0000
H5 0.0000 1.0257 -1.6445   1.0257 1.6445 -0.0000
H6 0.8883 -0.5128 -1.6445   -0.5128 1.6445 -0.8883
H7 -0.8883 -0.5128 -1.6445   -0.5128 1.6445 0.8883
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4632 2.6741 3.7438 1.1012 1.1012 1.1012
C2 1.4632 1.2109 2.2805 2.1274 2.1274 2.1274
C3 2.6741 1.2109 1.0696 3.2413 3.2413 3.2413
H4 3.7438 2.2805 1.0696 4.2694 4.2694 4.2694
H5 1.1012 2.1274 3.2413 4.2694 1.7765 1.7765
H6 1.1012 2.1274 3.2413 4.2694 1.7765 1.7765
H7 1.1012 2.1274 3.2413 4.2694 1.7765 1.7765
Maximum atom distance is 4.2694Å 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 111.335 C2 C1 H6 111.335
C2 C1 H7 111.335 C2 C3 H4 180.000
H5 C1 H6 107.545 H5 C1 H7 107.545
H6 C1 H7 107.545

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