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Geometry for CH3CCH (propyne) 1A' C3V

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

QCISD/aug-cc-pVDZ


Point group is C3v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2608   -1.2608 0.0000 0.0000
C2 0.0000 0.0000 0.2192   0.2192 0.0000 0.0000
C3 0.0000 0.0000 1.4446   1.4446 0.0000 0.0000
H4 0.0000 0.0000 2.5199   2.5199 0.0000 0.0000
H5 0.0000 1.0329 -1.6459   -1.6459 0.3266 0.9799
H6 0.8945 -0.5165 -1.6459   -1.6459 0.6853 -0.7728
H7 -0.8945 -0.5165 -1.6459   -1.6459 -1.0119 -0.2071
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C1 1.4800 2.7054 3.7807 1.1024 1.1024 1.1024
C2 1.4800 1.2254 2.3007 2.1320 2.1320 2.1320
C3 2.7054 1.2254 1.0753 3.2585 3.2585 3.2585
H4 3.7807 2.3007 1.0753 4.2920 4.2920 4.2920
H5 1.1024 2.1320 3.2585 4.2920 1.7891 1.7891
H6 1.1024 2.1320 3.2585 4.2920 1.7891 1.7891
H7 1.1024 2.1320 3.2585 4.2920 1.7891 1.7891
Maximum atom distance is 4.2920Å 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 110.448 C2 C1 H6 110.448
C2 C1 H7 110.448 C2 C3 H4 180.000
H5 C1 H6 108.477 H5 C1 H7 108.477
H6 C1 H7 108.477

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