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Geometry for CH3CCH (propyne) 1A' C3V

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

CCD/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 -1.2608   -1.2608 0.0000 0.0000
C2 0.0000 0.0000 0.2254   0.2254 0.0000 0.0000
C3 0.0000 0.0000 1.4406   1.4406 0.0000 0.0000
H4 0.0000 0.0000 2.5080   2.5080 0.0000 0.0000
H5 0.0000 1.0294 -1.6465   -1.6465 1.0294 0.0000
H6 0.8915 -0.5147 -1.6465   -1.6465 -0.5147 0.8915
H7 -0.8915 -0.5147 -1.6465   -1.6465 -0.5147 -0.8915
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4862 2.7014 3.7688 1.0993 1.0993 1.0993
C2 1.4862 1.2152 2.2826 2.1363 2.1363 2.1363
C3 2.7014 1.2152 1.0674 3.2542 3.2542 3.2542
H4 3.7688 2.2826 1.0674 4.2802 4.2802 4.2802
H5 1.0993 2.1363 3.2542 4.2802 1.7829 1.7829
H6 1.0993 2.1363 3.2542 4.2802 1.7829 1.7829
H7 1.0993 2.1363 3.2542 4.2802 1.7829 1.7829
Maximum atom distance is 4.2802Å 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 110.542 C2 C1 H6 110.542
C2 C1 H7 110.542 C2 C3 H4 180.000
H5 C1 H6 108.380 H5 C1 H7 108.380
H6 C1 H7 108.380

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