return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3CCH (propyne) 1A' C3V

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

HSEh1PBE/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 -1.2332   -1.2332 0.0000 0.0000
C2 0.0000 0.0000 0.2163   0.2163 0.0000 0.0000
C3 0.0000 0.0000 1.4153   1.4153 0.0000 0.0000
H4 0.0000 0.0000 2.4779   2.4779 0.0000 0.0000
H5 0.0000 1.0197 -1.6228   -1.6228 0.6540 0.7824
H6 0.8831 -0.5099 -1.6228   -1.6228 0.3506 -0.9576
H7 -0.8831 -0.5099 -1.6228   -1.6228 -1.0046 0.1752
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4495 2.6485 3.7111 1.0916 1.0916 1.0916
C2 1.4495 1.1990 2.2616 2.1029 2.1029 2.1029
C3 2.6485 1.1990 1.0625 3.2047 3.2047 3.2047
H4 3.7111 2.2616 1.0625 4.2255 4.2255 4.2255
H5 1.0916 2.1029 3.2047 4.2255 1.7662 1.7662
H6 1.0916 2.1029 3.2047 4.2255 1.7662 1.7662
H7 1.0916 2.1029 3.2047 4.2255 1.7662 1.7662
Maximum atom distance is 4.2255Å between atoms H4 and H5.
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 110.909 C2 C1 H6 110.909
C2 C1 H7 110.909 C2 C3 H4 180.000
H5 C1 H6 107.995 H5 C1 H7 107.995
H6 C1 H7 107.995

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