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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

M06-2X/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 1.2240   1.2240 0.0000 0.0000
C2 0.0000 1.1227 0.3928   0.3928 1.1227 0.0000
C3 0.0000 0.6792 -1.0050   -1.0050 0.6792 0.0000
C4 0.0000 -0.6792 -1.0050   -1.0050 -0.6792 0.0000
C5 0.0000 -1.1227 0.3928   0.3928 -1.1227 0.0000
H6 0.0000 0.0000 2.3044   2.3044 0.0000 0.0000
H7 0.0000 2.1568 0.7153   0.7153 2.1568 0.0000
H8 0.0000 1.3339 -1.8661   -1.8661 1.3339 0.0000
H9 0.0000 -1.3339 -1.8661   -1.8661 -1.3339 0.0000
H10 0.0000 -2.1568 0.7153   0.7153 -2.1568 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.3969 2.3303 2.3303 1.3969 1.0804 2.2160 3.3657 3.3657 2.2160
C2 1.3969 1.4665 2.2805 2.2453 2.2169 1.0833 2.2687 3.3372 3.2953
C3 2.3303 1.4665 1.3585 2.2805 3.3784 2.2678 1.0817 2.1896 3.3170
C4 2.3303 2.2805 1.3585 1.4665 3.3784 3.3170 2.1896 1.0817 2.2678
C5 1.3969 2.2453 2.2805 1.4665 2.2169 3.2953 3.3372 2.2687 1.0833
H6 1.0804 2.2169 3.3784 3.3784 2.2169 2.6790 4.3786 4.3786 2.6790
H7 2.2160 1.0833 2.2678 3.3170 3.2953 2.6790 2.7094 4.3415 4.3136
H8 3.3657 2.2687 1.0817 2.1896 3.3372 4.3786 2.7094 2.6678 4.3415
H9 3.3657 3.3372 2.1896 1.0817 2.2687 4.3786 4.3415 2.6678 2.7094
H10 2.2160 3.2953 3.3170 2.2678 1.0833 2.6790 4.3136 4.3415 2.7094
Maximum atom distance is 4.3786Å 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 108.918 C1 C5 C4 108.918
C2 C1 C5 106.965 C2 C3 C4 107.600
C3 C4 C5 107.600
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.160 C1 C5 H10 126.160
C2 C1 H6 126.517 C2 C3 H8 125.156
C3 C2 H7 124.922 C3 C4 H9 127.244
C4 C3 H8 127.244 C4 C5 H10 124.922
C5 C1 H6 126.517 C5 C4 H9 125.156

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