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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

BLYP/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 1.2365   1.2365 0.0000 0.0000
C2 0.0000 1.1358 0.3969   0.3969 1.1358 0.0000
C3 0.0000 0.6875 -1.0156   -1.0156 0.6875 0.0000
C4 0.0000 -0.6875 -1.0156   -1.0156 -0.6875 0.0000
C5 0.0000 -1.1358 0.3969   0.3969 -1.1358 0.0000
H6 0.0000 0.0000 2.3311   2.3311 0.0000 0.0000
H7 0.0000 2.1839 0.7242   0.7242 2.1839 0.0000
H8 0.0000 1.3520 -1.8868   -1.8868 1.3520 0.0000
H9 0.0000 -1.3520 -1.8868   -1.8868 -1.3520 0.0000
H10 0.0000 -2.1839 0.7242   0.7242 -2.1839 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.4124 2.3547 2.3547 1.4124 1.0946 2.2431 3.4033 3.4033 2.2431
C2 1.4124 1.4819 2.3063 2.2715 2.2430 1.0980 2.2939 3.3770 3.3357
C3 2.3547 1.4819 1.3749 2.3063 3.4165 2.2948 1.0957 2.2177 3.3573
C4 2.3547 2.3063 1.3749 1.4819 3.4165 3.3573 2.2177 1.0957 2.2948
C5 1.4124 2.2715 2.3063 1.4819 2.2430 3.3357 3.3770 2.2939 1.0980
H6 1.0946 2.2430 3.4165 3.4165 2.2430 2.7113 4.4292 4.4292 2.7113
H7 2.2431 1.0980 2.2948 3.3573 3.3357 2.7113 2.7403 4.3954 4.3677
H8 3.4033 2.2939 1.0957 2.2177 3.3770 4.4292 2.7403 2.7040 4.3954
H9 3.4033 3.3770 2.2177 1.0957 2.2939 4.4292 4.3954 2.7040 2.7403
H10 2.2431 3.3357 3.3573 2.2948 1.0980 2.7113 4.3677 4.3954 2.7403
Maximum atom distance is 4.4292Å 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 108.866 C1 C5 C4 108.866
C2 C1 C5 107.051 C2 C3 C4 107.609
C3 C4 C5 107.609
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.181 C1 C5 H10 126.181
C2 C1 H6 126.474 C2 C3 H8 125.056
C3 C2 H7 124.953 C3 C4 H9 127.335
C4 C3 H8 127.335 C4 C5 H10 124.953
C5 C1 H6 126.474 C5 C4 H9 125.056

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