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Geometry for CH3CCH (propyne) 1A' C3V

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

MP3/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 -1.2424   -1.2424 0.0000 0.0000
C2 0.0000 0.0000 0.2205   0.2205 0.0000 0.0000
C3 0.0000 0.0000 1.4211   1.4211 0.0000 0.0000
H4 0.0000 0.0000 2.4804   2.4804 0.0000 0.0000
H5 0.0000 1.0181 -1.6251   -1.6251 0.3220 0.9658
H6 0.8817 -0.5090 -1.6251   -1.6251 0.6755 -0.7617
H7 -0.8817 -0.5090 -1.6251   -1.6251 -0.9974 -0.2041
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4630 2.6635 3.7229 1.0876 1.0876 1.0876
C2 1.4630 1.2005 2.2599 2.1079 2.1079 2.1079
C3 2.6635 1.2005 1.0594 3.2118 3.2118 3.2118
H4 3.7229 2.2599 1.0594 4.2299 4.2299 4.2299
H5 1.0876 2.1079 3.2118 4.2299 1.7634 1.7634
H6 1.0876 2.1079 3.2118 4.2299 1.7634 1.7634
H7 1.0876 2.1079 3.2118 4.2299 1.7634 1.7634
Maximum atom distance is 4.2299Å 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 110.601 C2 C1 H6 110.601
C2 C1 H7 110.601 C2 C3 H4 180.000
H5 C1 H6 108.318 H5 C1 H7 108.318
H6 C1 H7 108.318

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