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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

MP4/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2258   1.2258 0.0000 0.0000
C2 0.0000 1.1257 0.3960   0.3960 1.1257 0.0000
C3 0.0000 0.6867 -1.0099   -1.0099 0.6867 0.0000
C4 0.0000 -0.6867 -1.0099   -1.0099 -0.6867 0.0000
C5 0.0000 -1.1257 0.3960   0.3960 -1.1257 0.0000
H6 0.0000 0.0000 2.3092   2.3092 0.0000 0.0000
H7 0.0000 2.1621 0.7227   0.7227 2.1621 0.0000
H8 0.0000 1.3459 -1.8712   -1.8712 1.3459 0.0000
H9 0.0000 -1.3459 -1.8712   -1.8712 -1.3459 0.0000
H10 0.0000 -2.1621 0.7227   0.7227 -2.1621 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10
C1 1.3985 2.3388 2.3388 1.3985 1.0834 2.2199 3.3768 3.3768 2.2199
C2 1.3985 1.4728 2.2937 2.2513 2.2198 1.0867 2.2779 3.3539 3.3039
C3 2.3388 1.4728 1.3735 2.2937 3.3894 2.2756 1.0846 2.2076 3.3343
C4 2.3388 2.2937 1.3735 1.4728 3.3894 3.3343 2.2076 1.0846 2.2756
C5 1.3985 2.2513 2.2937 1.4728 2.2198 3.3039 3.3539 2.2779 1.0867
H6 1.0834 2.2198 3.3894 3.3894 2.2198 2.6817 4.3917 4.3917 2.6817
H7 2.2199 1.0867 2.2756 3.3343 3.3039 2.6817 2.7192 4.3628 4.3242
H8 3.3768 2.2779 1.0846 2.2076 3.3539 4.3917 2.7192 2.6919 4.3628
H9 3.3768 3.3539 2.2076 1.0846 2.2779 4.3917 4.3628 2.6919 2.7192
H10 2.2199 3.3039 3.3343 2.2756 1.0867 2.6817 4.3242 4.3628 2.7192
Maximum atom distance is 4.3917Å 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 109.058 C1 C5 C4 109.058
C2 C1 C5 107.206 C2 C3 C4 107.339
C3 C4 C5 107.339
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 126.109 C1 C5 H10 126.109
C2 C1 H6 126.397 C2 C3 H8 125.232
C3 C2 H7 124.833 C3 C4 H9 127.429
C4 C3 H8 127.429 C4 C5 H10 124.833
C5 C1 H6 126.397 C5 C4 H9 125.232

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