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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

PBEPBEultrafine/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2331   1.2331 0.0000 0.0000
C2 0.0000 1.1309 0.3943   0.3943 1.1309 0.0000
C3 0.0000 0.6860 -1.0112   -1.0112 0.6860 0.0000
C4 0.0000 -0.6860 -1.0112   -1.0112 -0.6860 0.0000
C5 0.0000 -1.1309 0.3943   0.3943 -1.1309 0.0000
H6 0.0000 0.0000 2.3281   2.3281 0.0000 0.0000
H7 0.0000 2.1798 0.7217   0.7217 2.1798 0.0000
H8 0.0000 1.3503 -1.8833   -1.8833 1.3503 0.0000
H9 0.0000 -1.3503 -1.8833   -1.8833 -1.3503 0.0000
H10 0.0000 -2.1798 0.7217   0.7217 -2.1798 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.4080 2.3468 2.3468 1.4080 1.0950 2.2390 3.3964 3.3964 2.2390
C2 1.4080 1.4743 2.2971 2.2619 2.2402 1.0988 2.2882 3.3681 3.3269
C3 2.3468 1.4743 1.3719 2.2971 3.4091 2.2879 1.0963 2.2151 3.3490
C4 2.3468 2.2971 1.3719 1.4743 3.4091 3.3490 2.2151 1.0963 2.2879
C5 1.4080 2.2619 2.2971 1.4743 2.2402 3.3269 3.3681 2.2882 1.0988
H6 1.0950 2.2402 3.4091 3.4091 2.2402 2.7078 4.4226 4.4226 2.7078
H7 2.2390 1.0988 2.2879 3.3490 3.3269 2.7078 2.7339 4.3872 4.3596
H8 3.3964 2.2882 1.0963 2.2151 3.3681 4.4226 2.7339 2.7005 4.3872
H9 3.3964 3.3681 2.2151 1.0963 2.2882 4.4226 4.3872 2.7005 2.7339
H10 2.2390 3.3269 3.3490 2.2879 1.0988 2.7078 4.3596 4.3872 2.7339
Maximum atom distance is 4.4226Å 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 108.997 C1 C5 C4 108.997
C2 C1 C5 106.873 C2 C3 C4 107.567
C3 C4 C5 107.567
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.103 C1 C5 H10 126.103
C2 C1 H6 126.564 C2 C3 H8 125.135
C3 C2 H7 124.901 C3 C4 H9 127.298
C4 C3 H8 127.298 C4 C5 H10 124.901
C5 C1 H6 126.564 C5 C4 H9 125.135

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