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Geometry for CH3CCH (propyne) 1A' C3V

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

MP4/6-311G**


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2532   -1.2532 0.0000 0.0000
C2 0.0000 0.0000 0.2176   0.2176 0.0000 0.0000
C3 0.0000 0.0000 1.4374   1.4374 0.0000 0.0000
H4 0.0000 0.0000 2.5040   2.5040 0.0000 0.0000
H5 0.0000 1.0265 -1.6382   -1.6382 1.0016 -0.2244
H6 0.8890 -0.5132 -1.6382   -1.6382 -0.3065 0.9796
H7 -0.8890 -0.5132 -1.6382   -1.6382 -0.6952 -0.7552
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4707 2.6906 3.7572 1.0963 1.0963 1.0963
C2 1.4707 1.2198 2.2865 2.1207 2.1207 2.1207
C3 2.6906 1.2198 1.0666 3.2423 3.2423 3.2423
H4 3.7572 2.2865 1.0666 4.2675 4.2675 4.2675
H5 1.0963 2.1207 3.2423 4.2675 1.7779 1.7779
H6 1.0963 2.1207 3.2423 4.2675 1.7779 1.7779
H7 1.0963 2.1207 3.2423 4.2675 1.7779 1.7779
Maximum atom distance is 4.2675Å 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 110.558 C2 C1 H6 110.558
C2 C1 H7 110.558 C2 C3 H4 180.000
H5 C1 H6 108.363 H5 C1 H7 108.363
H6 C1 H7 108.363

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