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Geometry for CH3CCH (propyne) 1A' C3V

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

QCISD/Def2TZVPP


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2452   0.0000 -1.2452 0.0000
C2 0.0000 0.0000 0.2196   0.0000 0.2196 0.0000
C3 0.0000 0.0000 1.4253   0.0000 1.4253 0.0000
H4 0.0000 0.0000 2.4871   0.0000 2.4871 0.0000
H5 0.0000 1.0197 -1.6283   1.0197 -1.6283 0.0000
H6 0.8831 -0.5099 -1.6283   -0.5099 -1.6283 0.8831
H7 -0.8831 -0.5099 -1.6283   -0.5099 -1.6283 -0.8831
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4649 2.6705 3.7324 1.0893 1.0893 1.0893
C2 1.4649 1.2056 2.2675 2.1106 2.1106 2.1106
C3 2.6705 1.2056 1.0619 3.2193 3.2193 3.2193
H4 3.7324 2.2675 1.0619 4.2399 4.2399 4.2399
H5 1.0893 2.1106 3.2193 4.2399 1.7663 1.7663
H6 1.0893 2.1106 3.2193 4.2399 1.7663 1.7663
H7 1.0893 2.1106 3.2193 4.2399 1.7663 1.7663
Maximum atom distance is 4.2399Å 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 108.332 H5 C1 H7 108.332
H6 C1 H7 108.332

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