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Geometry for CH3CCH (propyne) 1A' C3V

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

B97D3/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 -1.2457   -1.2457 0.0000 0.0000
C2 0.0000 0.0000 0.2147   0.2147 0.0000 0.0000
C3 0.0000 0.0000 1.4350   1.4350 0.0000 0.0000
H4 0.0000 0.0000 2.5101   2.5101 0.0000 0.0000
H5 0.0000 1.0313 -1.6449   -1.6449 0.3261 0.9784
H6 0.8931 -0.5156 -1.6449   -1.6449 0.6842 -0.7716
H7 -0.8931 -0.5156 -1.6449   -1.6449 -1.0103 -0.2067
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4604 2.6807 3.7557 1.1058 1.1058 1.1058
C2 1.4604 1.2203 2.2953 2.1264 2.1264 2.1264
C3 2.6807 1.2203 1.0751 3.2479 3.2479 3.2479
H4 3.7557 2.2953 1.0751 4.2810 4.2810 4.2810
H5 1.1058 2.1264 3.2479 4.2810 1.7862 1.7862
H6 1.1058 2.1264 3.2479 4.2810 1.7862 1.7862
H7 1.1058 2.1264 3.2479 4.2810 1.7862 1.7862
Maximum atom distance is 4.2810Å 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 111.161 C2 C1 H6 111.161
C2 C1 H7 111.161 C2 C3 H4 180.000
H5 C1 H6 107.730 H5 C1 H7 107.730
H6 C1 H7 107.730

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