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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-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 1.2547   1.2547 0.0000 0.0000
C2 0.0000 1.1579 0.4066   0.4066 1.1579 0.0000
C3 0.0000 0.7077 -1.0348   -1.0348 0.7077 0.0000
C4 0.0000 -0.7077 -1.0348   -1.0348 -0.7077 0.0000
C5 0.0000 -1.1579 0.4066   0.4066 -1.1579 0.0000
H6 0.0000 0.0000 2.3480   2.3480 0.0000 0.0000
H7 0.0000 2.2038 0.7386   0.7386 2.2038 0.0000
H8 0.0000 1.3706 -1.9074   -1.9074 1.3706 0.0000
H9 0.0000 -1.3706 -1.9074   -1.9074 -1.3706 0.0000
H10 0.0000 -2.2038 0.7386   0.7386 -2.2038 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.4353 2.3964 2.3964 1.4353 1.0933 2.2634 3.4464 3.4464 2.2634
C2 1.4353 1.5101 2.3575 2.3157 2.2605 1.0974 2.3238 3.4275 3.3780
C3 2.3964 1.5101 1.4154 2.3575 3.4561 2.3202 1.0958 2.2540 3.4091
C4 2.3964 2.3575 1.4154 1.5101 3.4561 3.4091 2.2540 1.0958 2.3202
C5 1.4353 2.3157 2.3575 1.5101 2.2605 3.3780 3.4275 2.3238 1.0974
H6 1.0933 2.2605 3.4561 3.4561 2.2605 2.7289 4.4707 4.4707 2.7289
H7 2.2634 1.0974 2.3202 3.4091 3.3780 2.7289 2.7742 4.4472 4.4076
H8 3.4464 2.3238 1.0958 2.2540 3.4275 4.4707 2.7742 2.7411 4.4472
H9 3.4464 3.4275 2.2540 1.0958 2.3238 4.4707 4.4472 2.7411 2.7742
H10 2.2634 3.3780 3.4091 2.3202 1.0974 2.7289 4.4076 4.4472 2.7742
Maximum atom distance is 4.4707Å 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 108.878 C1 C5 C4 108.878
C2 C1 C5 107.556 C2 C3 C4 107.344
C3 C4 C5 107.344
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.166 C1 C5 H10 126.166
C2 C1 H6 126.222 C2 C3 H8 125.434
C3 C2 H7 124.957 C3 C4 H9 127.222
C4 C3 H8 127.222 C4 C5 H10 124.957
C5 C1 H6 126.222 C5 C4 H9 125.434

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