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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

B3LYP/CEP-121G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 1.2870   1.2870 0.0000 0.0000
C2 0.0000 1.1649 0.5139   0.5139 1.1649 0.0000
C3 0.0000 -1.1649 0.5139   0.5139 -1.1649 0.0000
C4 0.0000 0.7833 -0.9772   -0.9772 0.7833 0.0000
C5 0.0000 -0.7833 -0.9772   -0.9772 -0.7833 0.0000
H6 0.0000 0.0000 2.3756   2.3756 0.0000 0.0000
H7 0.0000 2.2310 0.7215   0.7215 2.2310 0.0000
H8 0.0000 -2.2310 0.7215   0.7215 -2.2310 0.0000
H9 0.8808 1.1961 -1.4951   -1.4951 1.1961 0.8808
H10 -0.8808 1.1961 -1.4951   -1.4951 1.1961 -0.8808
H11 0.8808 -1.1961 -1.4951   -1.4951 -1.1961 0.8808
H12 -0.8808 -1.1961 -1.4951   -1.4951 -1.1961 -0.8808
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C1 1.3981 1.3981 2.3959 2.3959 1.0886 2.3015 2.3015 3.1539 3.1539 3.1539 3.1539
C2 1.3981 2.3297 1.5392 2.4533 2.1962 1.0861 3.4022 2.1938 2.1938 3.2228 3.2228
C3 1.3981 2.3297 2.4533 1.5392 2.1962 3.4022 1.0861 3.2228 3.2228 2.1938 2.1938
C4 2.3959 1.5392 2.4533 1.5666 3.4431 2.2319 3.4600 1.1020 1.1020 2.2276 2.2276
C5 2.3959 2.4533 1.5392 1.5666 3.4431 3.4600 2.2319 2.2276 2.2276 1.1020 1.1020
H6 1.0886 2.1962 2.1962 3.4431 3.4431 2.7773 2.7773 4.1460 4.1460 4.1460 4.1460
H7 2.3015 1.0861 3.4022 2.2319 3.4600 2.7773 4.4620 2.6000 2.6000 4.1754 4.1754
H8 2.3015 3.4022 1.0861 3.4600 2.2319 2.7773 4.4620 4.1754 4.1754 2.6000 2.6000
H9 3.1539 2.1938 3.2228 1.1020 2.2276 4.1460 2.6000 4.1754 1.7616 2.3923 2.9709
H10 3.1539 2.1938 3.2228 1.1020 2.2276 4.1460 2.6000 4.1754 1.7616 2.9709 2.3923
H11 3.1539 3.2228 2.1938 2.2276 1.1020 4.1460 4.1754 2.6000 2.3923 2.9709 1.7616
H12 3.1539 3.2228 2.1938 2.2276 1.1020 4.1460 4.1754 2.6000 2.9709 2.3923 1.7616
Maximum atom distance is 4.4620Å 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 109.219 C1 C3 C5 109.219
C2 C1 C3 112.853 C2 C4 C5 104.354
C3 C5 C4 104.354
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 135.407 C1 C3 H8 135.407
C2 C1 H6 123.573 C2 C4 H9 111.247
C2 C4 H10 111.247 C3 C1 H6 123.573
C3 C5 H11 111.247 C3 C5 H12 111.247
C4 C2 H7 115.374 C4 C5 H11 112.001
C4 C5 H12 112.001 C5 C3 H8 115.374
C5 C4 H9 112.001 C5 C4 H10 112.001
H9 C4 H10 106.119 H11 C5 H12 106.119

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