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Geometry for CH3CCH (propyne) 1A' C3V

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

B3LYP/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 -1.2361   -1.2361 0.0000 0.0000
C2 0.0000 0.0000 0.2188   0.2188 0.0000 0.0000
C3 0.0000 0.0000 1.4177   1.4177 0.0000 0.0000
H4 0.0000 0.0000 2.4785   2.4785 0.0000 0.0000
H5 0.0000 1.0190 -1.6267   -1.6267 1.0190 0.0000
H6 0.8824 -0.5095 -1.6267   -1.6267 -0.5095 0.8824
H7 -0.8824 -0.5095 -1.6267   -1.6267 -0.5095 -0.8824
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4549 2.6538 3.7147 1.0913 1.0913 1.0913
C2 1.4549 1.1989 2.2597 2.1081 2.1081 2.1081
C3 2.6538 1.1989 1.0609 3.2104 3.2104 3.2104
H4 3.7147 2.2597 1.0609 4.2298 4.2298 4.2298
H5 1.0913 2.1081 3.2104 4.2298 1.7649 1.7649
H6 1.0913 2.1081 3.2104 4.2298 1.7649 1.7649
H7 1.0913 2.1081 3.2104 4.2298 1.7649 1.7649
Maximum atom distance is 4.2298Å 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 110.974 C2 C1 H6 110.974
C2 C1 H7 110.974 C2 C3 H4 180.000
H5 C1 H6 107.928 H5 C1 H7 107.928
H6 C1 H7 107.928

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