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Geometry for C5H7 (cyclopentenyl radical) 2A2 C2V

1910171554
InChI=1S/C5H7/c1-2-4-5-3-1/h1-3H,4-5H2 INChIKey=MNLVCBKWEVXHGE-UHFFFAOYSA-N

PBEPBE/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2708   1.2708 0.0000 0.0000
C2 0.0000 1.1512 0.5055   0.5055 1.1512 0.0000
C3 0.0000 -1.1512 0.5055   0.5055 -1.1512 0.0000
C4 0.0000 0.7747 -0.9626   -0.9626 0.7747 0.0000
C5 0.0000 -0.7747 -0.9626   -0.9626 -0.7747 0.0000
H6 0.0000 0.0000 2.3650   2.3650 0.0000 0.0000
H7 0.0000 2.2186 0.7232   0.7232 2.2186 0.0000
H8 0.0000 -2.2186 0.7232   0.7232 -2.2186 0.0000
H9 0.8793 1.1944 -1.4880   -1.4880 1.1944 0.8793
H10 -0.8793 1.1944 -1.4880   -1.4880 1.1944 -0.8793
H11 0.8793 -1.1944 -1.4880   -1.4880 -1.1944 0.8793
H12 -0.8793 -1.1944 -1.4880   -1.4880 -1.1944 -0.8793
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C1 1.3823 1.3823 2.3639 2.3639 1.0943 2.2852 2.2852 3.1321 3.1321 3.1321 3.1321
C2 1.3823 2.3024 1.5156 2.4217 2.1870 1.0894 3.3768 2.1792 2.1792 3.2014 3.2014
C3 1.3823 2.3024 2.4217 1.5156 2.1870 3.3768 1.0894 3.2014 3.2014 2.1792 2.1792
C4 2.3639 1.5156 2.4217 1.5494 3.4166 2.2196 3.4354 1.1069 1.1069 2.2196 2.2196
C5 2.3639 2.4217 1.5156 1.5494 3.4166 3.4354 2.2196 2.2196 2.2196 1.1069 1.1069
H6 1.0943 2.1870 2.1870 3.4166 3.4166 2.7600 2.7600 4.1286 4.1286 4.1286 4.1286
H7 2.2852 1.0894 3.3768 2.2196 3.4354 2.7600 4.4372 2.5907 2.5907 4.1607 4.1607
H8 2.2852 3.3768 1.0894 3.4354 2.2196 2.7600 4.4372 4.1607 4.1607 2.5907 2.5907
H9 3.1321 2.1792 3.2014 1.1069 2.2196 4.1286 2.5907 4.1607 1.7586 2.3888 2.9663
H10 3.1321 2.1792 3.2014 1.1069 2.2196 4.1286 2.5907 4.1607 1.7586 2.9663 2.3888
H11 3.1321 3.2014 2.1792 2.2196 1.1069 4.1286 4.1607 2.5907 2.3888 2.9663 1.7586
H12 3.1321 3.2014 2.1792 2.2196 1.1069 4.1286 4.1607 2.5907 2.9663 2.3888 1.7586
Maximum atom distance is 4.4372Å between atoms H7 and H8.
picture of cyclopentenyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C4 109.230 C1 C3 C5 109.230
C2 C1 C3 112.774 C2 C4 C5 104.383
C3 C5 C4 104.383
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 134.860 C1 C3 H8 134.860
C2 C1 H6 123.613 C2 C4 H9 111.443
C2 C4 H10 111.443 C3 C1 H6 123.613
C3 C5 H11 111.443 C3 C5 H12 111.443
C4 C2 H7 115.910 C4 C5 H11 112.280
C4 C5 H12 112.280 C5 C3 H8 115.910
C5 C4 H9 112.280 C5 C4 H10 112.280
H9 C4 H10 105.187 H11 C5 H12 105.187

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