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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

HF/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2212   1.2212 0.0000 0.0000
C2 0.0000 1.1232 0.3946   0.3946 1.1232 0.0000
C3 0.0000 0.6667 -1.0046   -1.0046 0.6667 0.0000
C4 0.0000 -0.6667 -1.0046   -1.0046 -0.6667 0.0000
C5 0.0000 -1.1232 0.3946   0.3946 -1.1232 0.0000
H6 0.0000 0.0000 2.2924   2.2924 0.0000 0.0000
H7 0.0000 2.1491 0.7096   0.7096 2.1491 0.0000
H8 0.0000 1.3144 -1.8591   -1.8591 1.3144 0.0000
H9 0.0000 -1.3144 -1.8591   -1.8591 -1.3144 0.0000
H10 0.0000 -2.1491 0.7096   0.7096 -2.1491 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.3946 2.3235 2.3235 1.3946 1.0712 2.2092 3.3490 3.3490 2.2092
C2 1.3946 1.4718 2.2719 2.2465 2.2053 1.0732 2.2617 3.3198 3.2875
C3 2.3235 1.4718 1.3334 2.2719 3.3637 2.2662 1.0722 2.1575 3.2966
C4 2.3235 2.2719 1.3334 1.4718 3.3637 3.2966 2.1575 1.0722 2.2662
C5 1.3946 2.2465 2.2719 1.4718 2.2053 3.2875 3.3198 2.2617 1.0732
H6 1.0712 2.2053 3.3637 3.3637 2.2053 2.6691 4.3545 4.3545 2.6691
H7 2.2092 1.0732 2.2662 3.2966 3.2875 2.6691 2.7008 4.3121 4.2982
H8 3.3490 2.2617 1.0722 2.1575 3.3198 4.3545 2.7008 2.6288 4.3121
H9 3.3490 3.3198 2.1575 1.0722 2.2617 4.3545 4.3121 2.6288 2.7008
H10 2.2092 3.2875 3.2966 2.2662 1.0732 2.6691 4.2982 4.3121 2.7008
Maximum atom distance is 4.3545Å 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 108.281 C1 C5 C4 108.281
C2 C1 C5 107.299 C2 C3 C4 108.070
C3 C4 C5 108.070
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.580 C1 C5 H10 126.580
C2 C1 H6 126.351 C2 C3 H8 124.767
C3 C2 H7 125.139 C3 C4 H9 127.163
C4 C3 H8 127.163 C4 C5 H10 125.139
C5 C1 H6 126.351 C5 C4 H9 124.767

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