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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

B3PW91/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2247   1.2247 0.0000 0.0000
C2 0.0000 1.1229 0.3924   0.3924 1.1229 0.0000
C3 0.0000 0.6793 -1.0051   -1.0051 0.6793 0.0000
C4 0.0000 -0.6793 -1.0051   -1.0051 -0.6793 0.0000
C5 0.0000 -1.1229 0.3924   0.3924 -1.1229 0.0000
H6 0.0000 0.0000 2.3070   2.3070 0.0000 0.0000
H7 0.0000 2.1593 0.7147   0.7147 2.1593 0.0000
H8 0.0000 1.3365 -1.8665   -1.8665 1.3365 0.0000
H9 0.0000 -1.3365 -1.8665   -1.8665 -1.3365 0.0000
H10 0.0000 -2.1593 0.7147   0.7147 -2.1593 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.3977 2.3310 2.3310 1.3977 1.0823 2.2187 3.3677 3.3677 2.2187
C2 1.3977 1.4662 2.2806 2.2457 2.2196 1.0853 2.2690 3.3393 3.2979
C3 2.3310 1.4662 1.3587 2.2806 3.3811 2.2689 1.0834 2.1922 3.3189
C4 2.3310 2.2806 1.3587 1.4662 3.3811 3.3189 2.1922 1.0834 2.2689
C5 1.3977 2.2457 2.2806 1.4662 2.2196 3.2979 3.3393 2.2690 1.0853
H6 1.0823 2.2196 3.3811 3.3811 2.2196 2.6829 4.3823 4.3823 2.6829
H7 2.2187 1.0853 2.2689 3.3189 3.2979 2.6829 2.7091 4.3454 4.3185
H8 3.3677 2.2690 1.0834 2.1922 3.3393 4.3823 2.7091 2.6730 4.3454
H9 3.3677 3.3393 2.1922 1.0834 2.2690 4.3823 4.3454 2.6730 2.7091
H10 2.2187 3.2979 3.3189 2.2689 1.0853 2.6829 4.3185 4.3454 2.7091
Maximum atom distance is 4.3823Å 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 108.939 C1 C5 C4 108.939
C2 C1 C5 106.908 C2 C3 C4 107.607
C3 C4 C5 107.607
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 126.546 C2 C3 H8 125.052
C3 C2 H7 124.880 C3 C4 H9 127.341
C4 C3 H8 127.341 C4 C5 H10 124.880
C5 C1 H6 126.546 C5 C4 H9 125.052

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