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Geometry for CH3CCH (propyne) 1A' C3V

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

MP2=FULL/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2570   -1.2570 0.0000 0.0000
C2 0.0000 0.0000 0.2131   0.2131 0.0000 0.0000
C3 0.0000 0.0000 1.4458   1.4458 0.0000 0.0000
H4 0.0000 0.0000 2.5185   2.5185 0.0000 0.0000
H5 0.0000 1.0295 -1.6432   -1.6432 0.3615 0.9639
H6 0.8915 -0.5147 -1.6432   -1.6432 0.6540 -0.7950
H7 -0.8915 -0.5147 -1.6432   -1.6432 -1.0155 -0.1689
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4701 2.7027 3.7755 1.0995 1.0995 1.0995
C2 1.4701 1.2327 2.3054 2.1227 2.1227 2.1227
C3 2.7027 1.2327 1.0727 3.2560 3.2560 3.2560
H4 3.7755 2.3054 1.0727 4.2872 4.2872 4.2872
H5 1.0995 2.1227 3.2560 4.2872 1.7831 1.7831
H6 1.0995 2.1227 3.2560 4.2872 1.7831 1.7831
H7 1.0995 2.1227 3.2560 4.2872 1.7831 1.7831
Maximum atom distance is 4.2872Å 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 110.567 C2 C1 H6 110.567
C2 C1 H7 110.567 C2 C3 H4 180.000
H5 C1 H6 108.353 H5 C1 H7 108.353
H6 C1 H7 108.353

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