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Geometry for CH3CCH (propyne) 1A' C3V

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

wB97X-D/aug-cc-pVTZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2365   0.0000 -1.2365 0.0000
C2 0.0000 0.0000 0.2190   0.0000 0.2190 0.0000
C3 0.0000 0.0000 1.4153   0.0000 1.4153 0.0000
H4 0.0000 0.0000 2.4771   0.0000 2.4771 0.0000
H5 0.0000 1.0195 -1.6213   1.0195 -1.6213 0.0000
H6 0.8829 -0.5097 -1.6213   -0.5097 -1.6213 0.8829
H7 -0.8829 -0.5097 -1.6213   -0.5097 -1.6213 -0.8829
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4554 2.6517 3.7135 1.0897 1.0897 1.0897
C2 1.4554 1.1963 2.2581 2.1037 2.1037 2.1037
C3 2.6517 1.1963 1.0618 3.2031 3.2031 3.2031
H4 3.7135 2.2581 1.0618 4.2232 4.2232 4.2232
H5 1.0897 2.1037 3.2031 4.2232 1.7658 1.7658
H6 1.0897 2.1037 3.2031 4.2232 1.7658 1.7658
H7 1.0897 2.1037 3.2031 4.2232 1.7658 1.7658
Maximum atom distance is 4.2232Å 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 110.679 C2 C1 H6 110.679
C2 C1 H7 110.679 C2 C3 H4 180.000
H5 C1 H6 108.237 H5 C1 H7 108.237
H6 C1 H7 108.237

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