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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/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 -1.2600   -1.2600 0.0000 0.0000
C2 0.0000 0.0000 0.2213   0.2213 0.0000 0.0000
C3 0.0000 0.0000 1.4437   1.4437 0.0000 0.0000
H4 0.0000 0.0000 2.5077   2.5077 0.0000 0.0000
H5 0.0000 1.0253 -1.6460   -1.6460 0.9727 -0.3242
H6 0.8880 -0.5127 -1.6460   -1.6460 -0.2056 1.0045
H7 -0.8880 -0.5127 -1.6460   -1.6460 -0.7671 -0.6803
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4813 2.7037 3.7677 1.0956 1.0956 1.0956
C2 1.4813 1.2224 2.2864 2.1303 2.1303 2.1303
C3 2.7037 1.2224 1.0640 3.2554 3.2554 3.2554
H4 3.7677 2.2864 1.0640 4.2784 4.2784 4.2784
H5 1.0956 2.1303 3.2554 4.2784 1.7759 1.7759
H6 1.0956 2.1303 3.2554 4.2784 1.7759 1.7759
H7 1.0956 2.1303 3.2554 4.2784 1.7759 1.7759
Maximum atom distance is 4.2784Å 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 110.632 C2 C1 H6 110.632
C2 C1 H7 110.632 C2 C3 H4 180.000
H5 C1 H6 108.286 H5 C1 H7 108.286
H6 C1 H7 108.286

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