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Geometry for CH3CCH (propyne) 1A' C3V

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

B97D3/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 -1.2397   -1.2397 0.0000 0.0000
C2 0.0000 0.0000 0.2161   0.2161 0.0000 0.0000
C3 0.0000 0.0000 1.4251   1.4251 0.0000 0.0000
H4 0.0000 0.0000 2.4910   2.4910 0.0000 0.0000
H5 0.0000 1.0240 -1.6332   -1.6332 0.5680 0.8520
H6 0.8868 -0.5120 -1.6332   -1.6332 0.4539 -0.9179
H7 -0.8868 -0.5120 -1.6332   -1.6332 -1.0219 0.0659
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4558 2.6648 3.7307 1.0970 1.0970 1.0970
C2 1.4558 1.2090 2.2749 2.1138 2.1138 2.1138
C3 2.6648 1.2090 1.0659 3.2251 3.2251 3.2251
H4 3.7307 2.2749 1.0659 4.2494 4.2494 4.2494
H5 1.0970 2.1138 3.2251 4.2494 1.7736 1.7736
H6 1.0970 2.1138 3.2251 4.2494 1.7736 1.7736
H7 1.0970 2.1138 3.2251 4.2494 1.7736 1.7736
Maximum atom distance is 4.2494Å 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 111.018 C2 C1 H6 111.018
C2 C1 H7 111.018 C2 C3 H4 180.000
H5 C1 H6 107.882 H5 C1 H7 107.882
H6 C1 H7 107.882

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