return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C3H3 (Propargyl radical) 2B1 C2V

1910171554
InChI=1S/C3H3/c1-3-2/h1H,2H2 INChIKey=DITHIFQMPPCBCU-UHFFFAOYSA-N

MP3/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2546   -1.2546 0.0000 0.0000
C2 0.0000 0.0000 0.1288   0.1288 0.0000 0.0000
C3 0.0000 0.0000 1.3285   1.3285 0.0000 0.0000
H4 0.0000 0.9268 -1.8028   -1.8028 0.9268 0.0000
H5 0.0000 -0.9268 -1.8028   -1.8028 -0.9268 0.0000
H6 0.0000 0.0000 2.3894   2.3894 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6
C1 1.3834 2.5832 1.0768 1.0768 3.6441
C2 1.3834 1.1998 2.1425 2.1425 2.2607
C3 2.5832 1.1998 3.2657 3.2657 1.0609
H4 1.0768 2.1425 3.2657 1.8537 4.2935
H5 1.0768 2.1425 3.2657 1.8537 4.2935
H6 3.6441 2.2607 1.0609 4.2935 4.2935
Maximum atom distance is 4.2935Å between atoms H4 and H6.
picture of Propargyl radical
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 H4 120.605 C2 C1 H5 120.605
C2 C3 H6 180.000 H4 C1 H5 118.791

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