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Geometry for CH3CCH (propyne) 1A' C3V

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

MP2/6-311G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2479   -1.2479 0.0000 0.0000
C2 0.0000 0.0000 0.2156   0.2156 0.0000 0.0000
C3 0.0000 0.0000 1.4323   1.4323 0.0000 0.0000
H4 0.0000 0.0000 2.4970   2.4970 0.0000 0.0000
H5 0.0000 1.0220 -1.6323   -1.6323 0.7323 -0.7129
H6 0.8851 -0.5110 -1.6323   -1.6323 0.2513 0.9907
H7 -0.8851 -0.5110 -1.6323   -1.6323 -0.9836 -0.2777
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4636 2.6802 3.7449 1.0919 1.0919 1.0919
C2 1.4636 1.2166 2.2813 2.1117 2.1117 2.1117
C3 2.6802 1.2166 1.0647 3.2305 3.2305 3.2305
H4 3.7449 2.2813 1.0647 4.2539 4.2539 4.2539
H5 1.0919 2.1117 3.2305 4.2539 1.7702 1.7702
H6 1.0919 2.1117 3.2305 4.2539 1.7702 1.7702
H7 1.0919 2.1117 3.2305 4.2539 1.7702 1.7702
Maximum atom distance is 4.2539Å 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 110.608 C2 C1 H6 110.608
C2 C1 H7 110.608 C2 C3 H4 180.000
H5 C1 H6 108.311 H5 C1 H7 108.311
H6 C1 H7 108.311

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