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Geometry for CH3CCH (propyne) 1A' C3V

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

MP4=FULL/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 -1.2430   -1.2430 0.0000 0.0000
C2 0.0000 0.0000 0.2155   0.2155 0.0000 0.0000
C3 0.0000 0.0000 1.4267   1.4267 0.0000 0.0000
H4 0.0000 0.0000 2.4840   2.4840 0.0000 0.0000
H5 0.0000 1.0179 -1.6265   -1.6265 0.8029 -0.6257
H6 0.8816 -0.5090 -1.6265   -1.6265 0.1405 1.0082
H7 -0.8816 -0.5090 -1.6265   -1.6265 -0.9434 -0.3825
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4585 2.6697 3.7270 1.0878 1.0878 1.0878
C2 1.4585 1.2112 2.2685 2.1046 2.1046 2.1046
C3 2.6697 1.2112 1.0573 3.2185 3.2185 3.2185
H4 3.7270 2.2685 1.0573 4.2347 4.2347 4.2347
H5 1.0878 2.1046 3.2185 4.2347 1.7631 1.7631
H6 1.0878 2.1046 3.2185 4.2347 1.7631 1.7631
H7 1.0878 2.1046 3.2185 4.2347 1.7631 1.7631
Maximum atom distance is 4.2347Å 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 110.644 C2 C1 H6 110.644
C2 C1 H7 110.644 C2 C3 H4 180.000
H5 C1 H6 108.273 H5 C1 H7 108.273
H6 C1 H7 108.273

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