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

mPW1PW91/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2245   1.2245 0.0000 0.0000
C2 0.0000 1.1234 0.3923   0.3923 1.1234 0.0000
C3 0.0000 0.6795 -1.0048   -1.0048 0.6795 0.0000
C4 0.0000 -0.6795 -1.0048   -1.0048 -0.6795 0.0000
C5 0.0000 -1.1234 0.3923   0.3923 -1.1234 0.0000
H6 0.0000 0.0000 2.3107   2.3107 0.0000 0.0000
H7 0.0000 2.1635 0.7168   0.7168 2.1635 0.0000
H8 0.0000 1.3374 -1.8706   -1.8706 1.3374 0.0000
H9 0.0000 -1.3374 -1.8706   -1.8706 -1.3374 0.0000
H10 0.0000 -2.1635 0.7168   0.7168 -2.1635 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.3981 2.3305 2.3305 1.3981 1.0862 2.2223 3.3717 3.3717 2.2223
C2 1.3981 1.4659 2.2808 2.2469 2.2231 1.0895 2.2730 3.3431 3.3029
C3 2.3305 1.4659 1.3589 2.2808 3.3844 2.2729 1.0874 2.1948 3.3236
C4 2.3305 2.2808 1.3589 1.4659 3.3844 3.3236 2.1948 1.0874 2.2729
C5 1.3981 2.2469 2.2808 1.4659 2.2231 3.3029 3.3431 2.2730 1.0895
H6 1.0862 2.2231 3.3844 3.3844 2.2231 2.6873 4.3900 4.3900 2.6873
H7 2.2223 1.0895 2.2729 3.3236 3.3029 2.6873 2.7160 4.3533 4.3271
H8 3.3717 2.2730 1.0874 2.1948 3.3431 4.3900 2.7160 2.6748 4.3533
H9 3.3717 3.3431 2.1948 1.0874 2.2730 4.3900 4.3533 2.6748 2.7160
H10 2.2223 3.3029 3.3236 2.2729 1.0895 2.6873 4.3271 4.3533 2.7160
Maximum atom distance is 4.3900Å 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 108.901 C1 C5 C4 108.901
C2 C1 C5 106.939 C2 C3 C4 107.629
C3 C4 C5 107.629
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.143 C1 C5 H10 126.143
C2 C1 H6 126.530 C2 C3 H8 125.139
C3 C2 H7 124.956 C3 C4 H9 127.231
C4 C3 H8 127.231 C4 C5 H10 124.956
C5 C1 H6 126.530 C5 C4 H9 125.139

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