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Geometry for CH3CCH (propyne) 1A' C3V

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

B1B95/3-21G


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2399   0.0000 1.2399 -0.0000
C2 0.0000 0.0000 0.2176   0.0000 -0.2176 0.0000
C3 0.0000 0.0000 1.4224   0.0000 -1.4224 0.0000
H4 0.0000 0.0000 2.4834   0.0000 -2.4834 0.0000
H5 0.0000 1.0237 -1.6279   1.0237 1.6279 -0.0000
H6 0.8865 -0.5118 -1.6279   -0.5118 1.6279 -0.8865
H7 -0.8865 -0.5118 -1.6279   -0.5118 1.6279 0.8865
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4576 2.6623 3.7233 1.0947 1.0947 1.0947
C2 1.4576 1.2047 2.2657 2.1105 2.1105 2.1105
C3 2.6623 1.2047 1.0610 3.2175 3.2175 3.2175
H4 3.7233 2.2657 1.0610 4.2368 4.2368 4.2368
H5 1.0947 2.1105 3.2175 4.2368 1.7731 1.7731
H6 1.0947 2.1105 3.2175 4.2368 1.7731 1.7731
H7 1.0947 2.1105 3.2175 4.2368 1.7731 1.7731
Maximum atom distance is 4.2368Å 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 110.758 C2 C1 H6 110.758
C2 C1 H7 110.758 C2 C3 H4 180.000
H5 C1 H6 108.154 H5 C1 H7 108.154
H6 C1 H7 108.154

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