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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

MP2/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2430   1.2430 0.0000 0.0000
C2 0.0000 1.1467 0.4045   0.4045 1.1467 0.0000
C3 0.0000 0.6997 -1.0269   -1.0269 0.6997 0.0000
C4 0.0000 -0.6997 -1.0269   -1.0269 -0.6997 0.0000
C5 0.0000 -1.1467 0.4045   0.4045 -1.1467 0.0000
H6 0.0000 0.0000 2.3302   2.3302 0.0000 0.0000
H7 0.0000 2.1865 0.7343   0.7343 2.1865 0.0000
H8 0.0000 1.3594 -1.8941   -1.8941 1.3594 0.0000
H9 0.0000 -1.3594 -1.8941   -1.8941 -1.3594 0.0000
H10 0.0000 -2.1865 0.7343   0.7343 -2.1865 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.4206 2.3753 2.3753 1.4206 1.0872 2.2449 3.4190 3.4190 2.2449
C2 1.4206 1.4996 2.3363 2.2935 2.2413 1.0908 2.3084 3.4006 3.3495
C3 2.3753 1.4996 1.3994 2.3363 3.4292 2.3048 1.0896 2.2342 3.3811
C4 2.3753 2.3363 1.3994 1.4996 3.4292 3.3811 2.2342 1.0896 2.3048
C5 1.4206 2.2935 2.3363 1.4996 2.2413 3.3495 3.4006 2.3084 1.0908
H6 1.0872 2.2413 3.4292 3.4292 2.2413 2.7070 4.4377 4.4377 2.7070
H7 2.2449 1.0908 2.3048 3.3811 3.3495 2.7070 2.7555 4.4138 4.3730
H8 3.4190 2.3084 1.0896 2.2342 3.4006 4.4377 2.7555 2.7187 4.4138
H9 3.4190 3.4006 2.2342 1.0896 2.3084 4.4377 4.4138 2.7187 2.7555
H10 2.2449 3.3495 3.3811 2.3048 1.0908 2.7070 4.3730 4.4138 2.7555
Maximum atom distance is 4.4377Å 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 108.833 C1 C5 C4 108.833
C2 C1 C5 107.647 C2 C3 C4 107.343
C3 C4 C5 107.343
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.226 C1 C5 H10 126.226
C2 C1 H6 126.177 C2 C3 H8 125.398
C3 C2 H7 124.941 C3 C4 H9 127.259
C4 C3 H8 127.259 C4 C5 H10 124.941
C5 C1 H6 126.177 C5 C4 H9 125.398

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