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Geometry for CH3CCH (propyne) 1A' C3V

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

B2PLYP/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 -1.2488   0.0000 1.2488 0.0000
C2 0.0000 0.0000 0.2200   0.0000 -0.2200 -0.0000
C3 0.0000 0.0000 1.4315   0.0000 -1.4315 -0.0000
H4 0.0000 0.0000 2.4921   0.0000 -2.4921 -0.0000
H5 0.0000 1.0237 -1.6361   1.0237 1.6361 0.0000
H6 0.8865 -0.5118 -1.6361   -0.5118 1.6361 -0.8865
H7 -0.8865 -0.5118 -1.6361   -0.5118 1.6361 0.8865
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4688 2.6803 3.7409 1.0945 1.0945 1.0945
C2 1.4688 1.2115 2.2721 2.1196 2.1196 2.1196
C3 2.6803 1.2115 1.0606 3.2338 3.2338 3.2338
H4 3.7409 2.2721 1.0606 4.2532 4.2532 4.2532
H5 1.0945 2.1196 3.2338 4.2532 1.7730 1.7730
H6 1.0945 2.1196 3.2338 4.2532 1.7730 1.7730
H7 1.0945 2.1196 3.2338 4.2532 1.7730 1.7730
Maximum atom distance is 4.2532Å 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 110.722 C2 C1 H6 110.722
C2 C1 H7 110.722 C2 C3 H4 180.000
H5 C1 H6 108.192 H5 C1 H7 108.192
H6 C1 H7 108.192

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