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Geometry for CH3CCH (propyne) 1A' C3V

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

B3PW91/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2421   0.0000 1.2421 0.0000
C2 0.0000 0.0000 0.2178   0.0000 -0.2178 -0.0000
C3 0.0000 0.0000 1.4250   0.0000 -1.4250 -0.0000
H4 0.0000 0.0000 2.4880   0.0000 -2.4880 -0.0000
H5 0.0000 1.0262 -1.6308   1.0262 1.6308 0.0000
H6 0.8887 -0.5131 -1.6308   -0.5131 1.6308 -0.8887
H7 -0.8887 -0.5131 -1.6308   -0.5131 1.6308 0.8887
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4599 2.6671 3.7301 1.0973 1.0973 1.0973
C2 1.4599 1.2072 2.2702 2.1143 2.1143 2.1143
C3 2.6671 1.2072 1.0629 3.2235 3.2235 3.2235
H4 3.7301 2.2702 1.0629 4.2447 4.2447 4.2447
H5 1.0973 2.1143 3.2235 4.2447 1.7774 1.7774
H6 1.0973 2.1143 3.2235 4.2447 1.7774 1.7774
H7 1.0973 2.1143 3.2235 4.2447 1.7774 1.7774
Maximum atom distance is 4.2447Å 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 110.746 C2 C1 H6 110.746
C2 C1 H7 110.746 C2 C3 H4 180.000
H5 C1 H6 108.167 H5 C1 H7 108.167
H6 C1 H7 108.167

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