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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

QCISD/6-31G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2252   1.2252 0.0000 0.0000
C2 0.0000 1.1276 0.3953   0.3953 1.1276 0.0000
C3 0.0000 0.6794 -1.0082   -1.0082 0.6794 0.0000
C4 0.0000 -0.6794 -1.0082   -1.0082 -0.6794 0.0000
C5 0.0000 -1.1276 0.3953   0.3953 -1.1276 0.0000
H6 0.0000 0.0000 2.3032   2.3032 0.0000 0.0000
H7 0.0000 2.1590 0.7170   0.7170 2.1590 0.0000
H8 0.0000 1.3331 -1.8667   -1.8667 1.3331 0.0000
H9 0.0000 -1.3331 -1.8667   -1.8667 -1.3331 0.0000
H10 0.0000 -2.1590 0.7170   0.7170 -2.1590 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.4001 2.3344 2.3344 1.4001 1.0780 2.2180 3.3670 3.3670 2.2180
C2 1.4001 1.4733 2.2880 2.2552 2.2162 1.0805 2.2712 3.3423 3.3023
C3 2.3344 1.4733 1.3588 2.2880 3.3803 2.2728 1.0790 2.1879 3.3216
C4 2.3344 2.2880 1.3588 1.4733 3.3803 3.3216 2.1879 1.0790 2.2728
C5 1.4001 2.2552 2.2880 1.4733 2.2162 3.3023 3.3423 2.2712 1.0805
H6 1.0780 2.2162 3.3803 3.3803 2.2162 2.6790 4.3777 4.3777 2.6790
H7 2.2180 1.0805 2.2728 3.3216 3.3023 2.6790 2.7125 4.3440 4.3181
H8 3.3670 2.2712 1.0790 2.1879 3.3423 4.3777 2.7125 2.6661 4.3440
H9 3.3670 3.3423 2.1879 1.0790 2.2712 4.3777 4.3440 2.6661 2.7125
H10 2.2180 3.3023 3.3216 2.2728 1.0805 2.6790 4.3181 4.3440 2.7125
Maximum atom distance is 4.3777Å 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 108.643 C1 C5 C4 108.643
C2 C1 C5 107.292 C2 C3 C4 107.711
C3 C4 C5 107.711
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.319 C1 C5 H10 126.319
C2 C1 H6 126.354 C2 C3 H8 125.003
C3 C2 H7 125.038 C3 C4 H9 127.286
C4 C3 H8 127.286 C4 C5 H10 125.038
C5 C1 H6 126.354 C5 C4 H9 125.003

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