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Geometry for CH3CCH (propyne) 1A' C3V

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

BLYP/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 -1.2493   0.0000 1.2493 -0.0000
C2 0.0000 0.0000 0.2169   0.0000 -0.2169 0.0000
C3 0.0000 0.0000 1.4392   0.0000 -1.4392 0.0000
H4 0.0000 0.0000 2.5168   0.0000 -2.5168 0.0000
H5 0.0000 1.0343 -1.6525   1.0343 1.6525 -0.0000
H6 0.8958 -0.5172 -1.6525   -0.5172 1.6525 -0.8958
H7 -0.8958 -0.5172 -1.6525   -0.5172 1.6525 0.8958
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4662 2.6884 3.7661 1.1102 1.1102 1.1102
C2 1.4662 1.2223 2.2999 2.1365 2.1365 2.1365
C3 2.6884 1.2223 1.0777 3.2601 3.2601 3.2601
H4 3.7661 2.2999 1.0777 4.2957 4.2957 4.2957
H5 1.1102 2.1365 3.2601 4.2957 1.7915 1.7915
H6 1.1102 2.1365 3.2601 4.2957 1.7915 1.7915
H7 1.1102 2.1365 3.2601 4.2957 1.7915 1.7915
Maximum atom distance is 4.2957Å 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 111.299 C2 C1 H6 111.299
C2 C1 H7 111.299 C2 C3 H4 180.000
H5 C1 H6 107.584 H5 C1 H7 107.584
H6 C1 H7 107.584

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