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Geometry for CH3CCH (propyne) 1A' C3V

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

MP2/CEP-121G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2082   -0.0000 -0.0078 -1.2082
C2 0.0000 0.0000 0.2674   0.0000 0.0017 0.2674
C3 0.0000 0.0000 1.4930   0.0000 0.0096 1.4930
H4 0.0000 0.0000 2.5612   0.0000 0.0165 2.5612
H5 0.0000 1.0252 -1.5901   -0.0009 -1.0354 -1.5835
H6 0.8879 -0.5126 -1.5901   0.8883 0.5016 -1.5934
H7 -0.8879 -0.5126 -1.5901   -0.8875 0.5032 -1.5934
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4756 2.7012 3.7694 1.0941 1.0941 1.0941
C2 1.4756 1.2256 2.2938 2.1217 2.1217 2.1217
C3 2.7012 1.2256 1.0682 3.2491 3.2491 3.2491
H4 3.7694 2.2938 1.0682 4.2760 4.2760 4.2760
H5 1.0941 2.1217 3.2491 4.2760 1.7758 1.7758
H6 1.0941 2.1217 3.2491 4.2760 1.7758 1.7758
H7 1.0941 2.1217 3.2491 4.2760 1.7758 1.7758
Maximum atom distance is 4.2760Å 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 110.431 C2 C1 H6 110.431
C2 C1 H7 110.431 C2 C3 H4 180.000
H5 C1 H6 108.495 H5 C1 H7 108.495
H6 C1 H7 108.495

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