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Geometry for CH3CCH (propyne) 1A' C3V

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

MP2/CEP-31G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2972   0.0000 1.2972 0.0000
C2 0.0000 0.0000 0.2170   0.0000 -0.2170 -0.0000
C3 0.0000 0.0000 1.4946   0.0000 -1.4946 -0.0000
H4 0.0000 0.0000 2.5701   0.0000 -2.5701 -0.0000
H5 0.0000 1.0392 -1.6855   1.0392 1.6855 0.0000
H6 0.8999 -0.5196 -1.6855   -0.5196 1.6855 -0.8999
H7 -0.8999 -0.5196 -1.6855   -0.5196 1.6855 0.8999
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.5142 2.7918 3.8673 1.1093 1.1093 1.1093
C2 1.5142 1.2777 2.3531 2.1678 2.1678 2.1678
C3 2.7918 1.2777 1.0755 3.3456 3.3456 3.3456
H4 3.8673 2.3531 1.0755 4.3806 4.3806 4.3806
H5 1.1093 2.1678 3.3456 4.3806 1.7999 1.7999
H6 1.1093 2.1678 3.3456 4.3806 1.7999 1.7999
H7 1.1093 2.1678 3.3456 4.3806 1.7999 1.7999
Maximum atom distance is 4.3806Å 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 110.490 C2 C1 H6 110.490
C2 C1 H7 110.490 C2 C3 H4 180.000
H5 C1 H6 108.434 H5 C1 H7 108.434
H6 C1 H7 108.434

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