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Geometry for CH3CCH (propyne) 1A' C3V

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

CCD/6-31G*


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2498   0.0000 0.0000 -1.2498
C2 0.0000 0.0000 0.2199   0.0000 0.0000 0.2199
C3 0.0000 0.0000 1.4315   0.0000 0.0000 1.4315
H4 0.0000 0.0000 2.5007   0.0000 0.0000 2.5007
H5 0.0000 1.0250 -1.6370   1.0250 0.0000 -1.6370
H6 0.8877 -0.5125 -1.6370   -0.5125 0.8877 -1.6370
H7 -0.8877 -0.5125 -1.6370   -0.5125 -0.8877 -1.6370
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4697 2.6813 3.7504 1.0957 1.0957 1.0957
C2 1.4697 1.2116 2.2807 2.1210 2.1210 2.1210
C3 2.6813 1.2116 1.0691 3.2352 3.2352 3.2352
H4 3.7504 2.2807 1.0691 4.2627 4.2627 4.2627
H5 1.0957 2.1210 3.2352 4.2627 1.7754 1.7754
H6 1.0957 2.1210 3.2352 4.2627 1.7754 1.7754
H7 1.0957 2.1210 3.2352 4.2627 1.7754 1.7754
Maximum atom distance is 4.2627Å 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 110.694 C2 C1 H6 110.694
C2 C1 H7 110.694 C2 C3 H4 180.000
H5 C1 H6 108.221 H5 C1 H7 108.221
H6 C1 H7 108.221

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