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Geometry for CH3CCH (propyne) 1A' C3V

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

HF/LANL2DZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2479   -1.2479 0.0000 0.0000
C2 0.0000 0.0000 0.2236   0.2236 0.0000 0.0000
C3 0.0000 0.0000 1.4255   1.4255 0.0000 0.0000
H4 0.0000 0.0000 2.4787   2.4787 0.0000 0.0000
H5 0.0000 1.0135 -1.6286   -1.6286 1.0135 0.0000
H6 0.8777 -0.5068 -1.6286   -1.6286 -0.5068 0.8777
H7 -0.8777 -0.5068 -1.6286   -1.6286 -0.5068 -0.8777
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4716 2.6735 3.7266 1.0827 1.0827 1.0827
C2 1.4716 1.2019 2.2551 2.1114 2.1114 2.1114
C3 2.6735 1.2019 1.0532 3.2179 3.2179 3.2179
H4 3.7266 2.2551 1.0532 4.2305 4.2305 4.2305
H5 1.0827 2.1114 3.2179 4.2305 1.7555 1.7555
H6 1.0827 2.1114 3.2179 4.2305 1.7555 1.7555
H7 1.0827 2.1114 3.2179 4.2305 1.7555 1.7555
Maximum atom distance is 4.2305Å 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 110.587 C2 C1 H6 110.587
C2 C1 H7 110.587 C2 C3 H4 180.000
H5 C1 H6 108.333 H5 C1 H7 108.333
H6 C1 H7 108.333

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