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Geometry for C5H5 (cyclopentadienyl radical) 2B1 C2V

1910171554
InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H INChIKey=HPYIUKIBUJFXII-UHFFFAOYSA-N

MP4/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2329   1.2329 0.0000 0.0000
C2 0.0000 1.1393 0.4065   0.4065 1.1393 0.0000
C3 0.0000 0.6885 -1.0242   -1.0242 0.6885 0.0000
C4 0.0000 -0.6885 -1.0242   -1.0242 -0.6885 0.0000
C5 0.0000 -1.1393 0.4065   0.4065 -1.1393 0.0000
H6 0.0000 0.0000 2.3171   2.3171 0.0000 0.0000
H7 0.0000 2.1754 0.7327   0.7327 2.1754 0.0000
H8 0.0000 1.3506 -1.8839   -1.8839 1.3506 0.0000
H9 0.0000 -1.3506 -1.8839   -1.8839 -1.3506 0.0000
H10 0.0000 -2.1754 0.7327   0.7327 -2.1754 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.4075 2.3597 2.3597 1.4075 1.0842 2.2322 3.3968 3.3968 2.2322
C2 1.4075 1.5001 2.3212 2.2787 2.2245 1.0862 2.3002 3.3832 3.3308
C3 2.3597 1.5001 1.3769 2.3212 3.4115 2.3017 1.0851 2.2129 3.3599
C4 2.3597 2.3212 1.3769 1.5001 3.4115 3.3599 2.2129 1.0851 2.3017
C5 1.4075 2.2787 2.3212 1.5001 2.2245 3.3308 3.3832 2.3002 1.0862
H6 1.0842 2.2245 3.4115 3.4115 2.2245 2.6912 4.4128 4.4128 2.6912
H7 2.2322 1.0862 2.3017 3.3599 3.3308 2.6912 2.7436 4.3909 4.3509
H8 3.3968 2.3002 1.0851 2.2129 3.3832 4.4128 2.7436 2.7012 4.3909
H9 3.3968 3.3832 2.2129 1.0851 2.3002 4.4128 4.3909 2.7012 2.7436
H10 2.2322 3.3308 3.3599 2.3017 1.0862 2.6912 4.3509 4.3909 2.7436
Maximum atom distance is 4.4128Å between atoms H6 and H8.
picture of cyclopentadienyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 108.460 C1 C5 C4 108.460
C2 C1 C5 108.095 C2 C3 C4 107.492
C3 C4 C5 107.492
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.572 C1 C5 H10 126.572
C2 C1 H6 125.953 C2 C3 H8 124.905
C3 C2 H7 124.968 C3 C4 H9 127.603
C4 C3 H8 127.603 C4 C5 H10 124.968
C5 C1 H6 125.953 C5 C4 H9 124.905

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