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Geometry for CH3CCH (propyne) 1A' C3V

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

CCSD(T)=FULL/cc-pVQZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2413   -1.2413 0.0000 0.0000
C2 0.0000 0.0000 0.2171   0.2171 0.0000 0.0000
C3 0.0000 0.0000 1.4225   1.4225 0.0000 0.0000
H4 0.0000 0.0000 2.4835   2.4835 0.0000 0.0000
H5 0.0000 1.0177 -1.6244   -1.6244 1.0177 0.0000
H6 0.8813 -0.5088 -1.6244   -1.6244 -0.5088 0.8813
H7 -0.8813 -0.5088 -1.6244   -1.6244 -0.5088 -0.8813
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4583 2.6638 3.7248 1.0874 1.0874 1.0874
C2 1.4583 1.2054 2.2664 2.1039 2.1039 2.1039
C3 2.6638 1.2054 1.0610 3.2123 3.2123 3.2123
H4 3.7248 2.2664 1.0610 4.2320 4.2320 4.2320
H5 1.0874 2.1039 3.2123 4.2320 1.7627 1.7627
H6 1.0874 2.1039 3.2123 4.2320 1.7627 1.7627
H7 1.0874 2.1039 3.2123 4.2320 1.7627 1.7627
Maximum atom distance is 4.2320Å 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 110.629 C2 C1 H6 110.629
C2 C1 H7 110.629 C2 C3 H4 180.000
H5 C1 H6 108.289 H5 C1 H7 108.289
H6 C1 H7 108.289

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