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Geometry for C3H3 (Propargyl radical) 2B1 C2V

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

B97D3/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 -1.2538   -1.2538 0.0000 0.0000
C2 0.0000 0.0000 0.1125   0.1125 0.0000 0.0000
C3 0.0000 0.0000 1.3432   1.3432 0.0000 0.0000
H4 0.0000 0.9337 -1.8104   -1.8104 0.9337 0.0000
H5 0.0000 -0.9337 -1.8104   -1.8104 -0.9337 0.0000
H6 0.0000 0.0000 2.4093   2.4093 0.0000 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6
C1 1.3663 2.5970 1.0870 1.0870 3.6631
C2 1.3663 1.2307 2.1376 2.1376 2.2968
C3 2.5970 1.2307 3.2889 3.2889 1.0661
H4 1.0870 2.1376 3.2889 1.8673 4.3217
H5 1.0870 2.1376 3.2889 1.8673 4.3217
H6 3.6631 2.2968 1.0661 4.3217 4.3217
Maximum atom distance is 4.3217Å 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 120.800 C2 C1 H5 120.800
C2 C3 H6 180.000 H4 C1 H5 118.400

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