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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

PBEPBEultrafine/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 1.2319   1.2319 0.0000 0.0000
C2 0.0000 1.1289 0.3939   0.3939 1.1289 0.0000
C3 0.0000 0.6847 -1.0102   -1.0102 0.6847 0.0000
C4 0.0000 -0.6847 -1.0102   -1.0102 -0.6847 0.0000
C5 0.0000 -1.1289 0.3939   0.3939 -1.1289 0.0000
H6 0.0000 0.0000 2.3218   2.3218 0.0000 0.0000
H7 0.0000 2.1728 0.7186   0.7186 2.1728 0.0000
H8 0.0000 1.3473 -1.8771   -1.8771 1.3473 0.0000
H9 0.0000 -1.3473 -1.8771   -1.8771 -1.3473 0.0000
H10 0.0000 -2.1728 0.7186   0.7186 -2.1728 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.4059 2.3443 2.3443 1.4059 1.0899 2.2326 3.3883 3.3883 2.2326
C2 1.4059 1.4727 2.2936 2.2577 2.2341 1.0933 2.2815 3.3599 3.3176
C3 2.3443 1.4727 1.3695 2.2936 3.4017 2.2811 1.0911 2.2092 3.3399
C4 2.3443 2.2936 1.3695 1.4727 3.4017 3.3399 2.2092 1.0911 2.2811
C5 1.4059 2.2577 2.2936 1.4727 2.2341 3.3176 3.3599 2.2815 1.0933
H6 1.0899 2.2341 3.4017 3.4017 2.2341 2.7003 4.4098 4.4098 2.7003
H7 2.2326 1.0933 2.2811 3.3399 3.3176 2.7003 2.7238 4.3737 4.3457
H8 3.3883 2.2815 1.0911 2.2092 3.3599 4.4098 2.7238 2.6946 4.3737
H9 3.3883 3.3599 2.2092 1.0911 2.2815 4.4098 4.3737 2.6946 2.7238
H10 2.2326 3.3176 3.3399 2.2811 1.0933 2.7003 4.3457 4.3737 2.7238
Maximum atom distance is 4.4098Å 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 109.035 C1 C5 C4 109.035
C2 C1 C5 106.826 C2 C3 C4 107.553
C3 C4 C5 107.553
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.136 C1 C5 H10 126.136
C2 C1 H6 126.587 C2 C3 H8 125.056
C3 C2 H7 124.830 C3 C4 H9 127.392
C4 C3 H8 127.392 C4 C5 H10 124.830
C5 C1 H6 126.587 C5 C4 H9 125.056

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