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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-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 -1.2382   -1.2382 0.0000 0.0000
C2 0.0000 0.0000 0.2130   0.2130 0.0000 0.0000
C3 0.0000 0.0000 1.4231   1.4231 0.0000 0.0000
H4 0.0000 0.0000 2.4795   2.4795 0.0000 0.0000
H5 0.0000 1.0164 -1.6224   -1.6224 -0.2057 0.9953
H6 0.8802 -0.5082 -1.6224   -1.6224 0.9648 -0.3195
H7 -0.8802 -0.5082 -1.6224   -1.6224 -0.7591 -0.6758
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4511 2.6613 3.7177 1.0866 1.0866 1.0866
C2 1.4511 1.2101 2.2665 2.0980 2.0980 2.0980
C3 2.6613 1.2101 1.0564 3.2106 3.2106 3.2106
H4 3.7177 2.2665 1.0564 4.2260 4.2260 4.2260
H5 1.0866 2.0980 3.2106 4.2260 1.7604 1.7604
H6 1.0866 2.0980 3.2106 4.2260 1.7604 1.7604
H7 1.0866 2.0980 3.2106 4.2260 1.7604 1.7604
Maximum atom distance is 4.2260Å 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 110.710 C2 C1 H6 110.710
C2 C1 H7 110.710 C2 C3 H4 180.000
H5 C1 H6 108.205 H5 C1 H7 108.205
H6 C1 H7 108.205

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