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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

QCISD/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 1.2722   1.2722 0.0000 0.0000
C2 0.0000 1.1491 0.5060   0.5060 1.1491 0.0000
C3 0.0000 -1.1491 0.5060   0.5060 -1.1491 0.0000
C4 0.0000 0.7734 -0.9652   -0.9652 0.7734 0.0000
C5 0.0000 -0.7734 -0.9652   -0.9652 -0.7734 0.0000
H6 0.0000 0.0000 2.3617   2.3617 0.0000 0.0000
H7 0.0000 2.2133 0.7225   0.7225 2.2133 0.0000
H8 0.0000 -2.2133 0.7225   0.7225 -2.2133 0.0000
H9 0.8796 1.1863 -1.4822   -1.4822 1.1863 0.8796
H10 -0.8796 1.1863 -1.4822   -1.4822 1.1863 -0.8796
H11 0.8796 -1.1863 -1.4822   -1.4822 -1.1863 0.8796
H12 -0.8796 -1.1863 -1.4822   -1.4822 -1.1863 -0.8796
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C1 1.3811 1.3811 2.3673 2.3673 1.0896 2.2805 2.2805 3.1253 3.1253 3.1253 3.1253
C2 1.3811 2.2982 1.5183 2.4208 2.1827 1.0860 3.3694 2.1743 2.1743 3.1907 3.1907
C3 1.3811 2.2982 2.4208 1.5183 2.1827 3.3694 1.0860 3.1907 3.1907 2.1743 2.1743
C4 2.3673 1.5183 2.4208 1.5469 3.4157 2.2184 3.4306 1.1006 1.1006 2.2094 2.2094
C5 2.3673 2.4208 1.5183 1.5469 3.4157 3.4306 2.2184 2.2094 2.2094 1.1006 1.1006
H6 1.0896 2.1827 2.1827 3.4157 3.4157 2.7543 2.7543 4.1179 4.1179 4.1179 4.1179
H7 2.2805 1.0860 3.3694 2.2184 3.4306 2.7543 4.4266 2.5863 2.5863 4.1462 4.1462
H8 2.2805 3.3694 1.0860 3.4306 2.2184 2.7543 4.4266 4.1462 4.1462 2.5863 2.5863
H9 3.1253 2.1743 3.1907 1.1006 2.2094 4.1179 2.5863 4.1462 1.7592 2.3726 2.9536
H10 3.1253 2.1743 3.1907 1.1006 2.2094 4.1179 2.5863 4.1462 1.7592 2.9536 2.3726
H11 3.1253 3.1907 2.1743 2.2094 1.1006 4.1179 4.1462 2.5863 2.3726 2.9536 1.7592
H12 3.1253 3.1907 2.1743 2.2094 1.1006 4.1179 4.1462 2.5863 2.9536 2.3726 1.7592
Maximum atom distance is 4.4266Å 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 109.372 C1 C3 C5 109.372
C2 C1 C3 112.608 C2 C4 C5 104.324
C3 C5 C4 104.324
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 134.805 C1 C3 H8 134.805
C2 C1 H6 123.696 C2 C4 H9 111.242
C2 C4 H10 111.242 C3 C1 H6 123.696
C3 C5 H11 111.242 C3 C5 H12 111.242
C4 C2 H7 115.823 C4 C5 H11 112.030
C4 C5 H12 112.030 C5 C3 H8 115.823
C5 C4 H9 112.030 C5 C4 H10 112.030
H9 C4 H10 106.102 H11 C5 H12 106.102

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