return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C5H5 (cyclopentadienyl radical) 2B1 C2V

1910171554
InChI=1S/C5H5/c1-2-4-5-3-1/h1-5H INChIKey=HPYIUKIBUJFXII-UHFFFAOYSA-N

PBEPBE/Def2TZVPP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2276   1.2276 0.0000 0.0000
C2 0.0000 1.1257 0.3932   0.3932 1.1257 0.0000
C3 0.0000 0.6834 -1.0072   -1.0072 0.6834 0.0000
C4 0.0000 -0.6834 -1.0072   -1.0072 -0.6834 0.0000
C5 0.0000 -1.1257 0.3932   0.3932 -1.1257 0.0000
H6 0.0000 0.0000 2.3135   2.3135 0.0000 0.0000
H7 0.0000 2.1659 0.7175   0.7175 2.1659 0.0000
H8 0.0000 1.3405 -1.8728   -1.8728 1.3405 0.0000
H9 0.0000 -1.3405 -1.8728   -1.8728 -1.3405 0.0000
H10 0.0000 -2.1659 0.7175   0.7175 -2.1659 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.4013 2.3369 2.3369 1.4013 1.0859 2.2251 3.3778 3.3778 2.2251
C2 1.4013 1.4686 2.2878 2.2515 2.2260 1.0895 2.2761 3.3492 3.3076
C3 2.3369 1.4686 1.3668 2.2878 3.3903 2.2742 1.0868 2.2012 3.3306
C4 2.3369 2.2878 1.3668 1.4686 3.3903 3.3306 2.2012 1.0868 2.2742
C5 1.4013 2.2515 2.2878 1.4686 2.2260 3.3076 3.3492 2.2761 1.0895
H6 1.0859 2.2260 3.3903 3.3903 2.2260 2.6904 4.3957 4.3957 2.6904
H7 2.2251 1.0895 2.2742 3.3306 3.3076 2.6904 2.7186 4.3594 4.3317
H8 3.3778 2.2761 1.0868 2.2012 3.3492 4.3957 2.7186 2.6810 4.3594
H9 3.3778 3.3492 2.2012 1.0868 2.2761 4.3957 4.3594 2.6810 2.7186
H10 2.2251 3.3076 3.3306 2.2742 1.0895 2.6904 4.3317 4.3594 2.7186
Maximum atom distance is 4.3957Å 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 109.016 C1 C5 C4 109.016
C2 C1 C5 106.907 C2 C3 C4 107.531
C3 C4 C5 107.531
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.137 C1 C5 H10 126.137
C2 C1 H6 126.547 C2 C3 H8 125.265
C3 C2 H7 124.847 C3 C4 H9 127.204
C4 C3 H8 127.204 C4 C5 H10 124.847
C5 C1 H6 126.547 C5 C4 H9 125.265

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