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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 1.2391   1.2391 0.0000 0.0000
C2 0.0000 1.1361 0.3971   0.3971 1.1361 0.0000
C3 0.0000 0.6983 -1.0175   -1.0175 0.6983 0.0000
C4 0.0000 -0.6983 -1.0175   -1.0175 -0.6983 0.0000
C5 0.0000 -1.1361 0.3971   0.3971 -1.1361 0.0000
H6 0.0000 0.0000 2.3292   2.3292 0.0000 0.0000
H7 0.0000 2.1790 0.7274   0.7274 2.1790 0.0000
H8 0.0000 1.3598 -1.8866   -1.8866 1.3598 0.0000
H9 0.0000 -1.3598 -1.8866   -1.8866 -1.3598 0.0000
H10 0.0000 -2.1790 0.7274   0.7274 -2.1790 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.4141 2.3622 2.3622 1.4141 1.0901 2.2383 3.4086 3.4086 2.2383
C2 1.4141 1.4808 2.3165 2.2722 2.2414 1.0940 2.2946 3.3830 3.3315
C3 2.3622 1.4808 1.3966 2.3165 3.4188 2.2885 1.0921 2.2340 3.3651
C4 2.3622 2.3165 1.3966 1.4808 3.4188 3.3651 2.2340 1.0921 2.2885
C5 1.4141 2.2722 2.3165 1.4808 2.2414 3.3315 3.3830 2.2946 1.0940
H6 1.0901 2.2414 3.4188 3.4188 2.2414 2.7044 4.4296 4.4296 2.7044
H7 2.2383 1.0940 2.2885 3.3651 3.3315 2.7044 2.7393 4.3995 4.3580
H8 3.4086 2.2946 1.0921 2.2340 3.3830 4.4296 2.7393 2.7195 4.3995
H9 3.4086 3.3830 2.2340 1.0921 2.2946 4.4296 4.3995 2.7195 2.7393
H10 2.2383 3.3315 3.3651 2.2885 1.0940 2.7044 4.3580 4.3995 2.7393
Maximum atom distance is 4.4296Å 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 109.347 C1 C5 C4 109.347
C2 C1 C5 106.912 C2 C3 C4 107.197
C3 C4 C5 107.197
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 125.881 C1 C5 H10 125.881
C2 C1 H6 126.544 C2 C3 H8 125.527
C3 C2 H7 124.771 C3 C4 H9 127.276
C4 C3 H8 127.276 C4 C5 H10 124.771
C5 C1 H6 126.544 C5 C4 H9 125.527

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