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 C5H7 (cyclopentenyl radical) 2A2 C2V

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

HSEh1PBE/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 1.2662   1.2662 0.0000 0.0000
C2 0.0000 1.1450 0.5027   0.5027 0.0000 1.1450
C3 0.0000 -1.1450 0.5027   0.5027 0.0000 -1.1450
C4 0.0000 0.7705 -0.9594   -0.9594 0.0000 0.7705
C5 0.0000 -0.7705 -0.9594   -0.9594 0.0000 -0.7705
H6 0.0000 0.0000 2.3538   2.3538 0.0000 0.0000
H7 0.0000 2.2062 0.7219   0.7219 0.0000 2.2062
H8 0.0000 -2.2062 0.7219   0.7219 0.0000 -2.2062
H9 0.8761 1.1851 -1.4784   -1.4784 0.8761 1.1851
H10 -0.8761 1.1851 -1.4784   -1.4784 -0.8761 1.1851
H11 0.8761 -1.1851 -1.4784   -1.4784 0.8761 -1.1851
H12 -0.8761 -1.1851 -1.4784   -1.4784 -0.8761 -1.1851
Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12
C1 1.3762 1.3762 2.3552 2.3552 1.0877 2.2723 2.2723 3.1153 3.1153 3.1153 3.1153
C2 1.3762 2.2899 1.5093 2.4097 2.1766 1.0836 3.3583 2.1665 2.1665 3.1814 3.1814
C3 1.3762 2.2899 2.4097 1.5093 2.1766 3.3583 1.0836 3.1814 3.1814 2.1665 2.1665
C4 2.3552 1.5093 2.4097 1.5410 3.4017 2.2108 3.4187 1.0994 1.0994 2.2048 2.2048
C5 2.3552 2.4097 1.5093 1.5410 3.4017 3.4187 2.2108 2.2048 2.2048 1.0994 1.0994
H6 1.0877 2.1766 2.1766 3.4017 3.4017 2.7442 2.7442 4.1059 4.1059 4.1059 4.1059
H7 2.2723 1.0836 3.3583 2.2108 3.4187 2.7442 4.4123 2.5790 2.5790 4.1364 4.1364
H8 2.2723 3.3583 1.0836 3.4187 2.2108 2.7442 4.4123 4.1364 4.1364 2.5790 2.5790
H9 3.1153 2.1665 3.1814 1.0994 2.2048 4.1059 2.5790 4.1364 1.7521 2.3702 2.9475
H10 3.1153 2.1665 3.1814 1.0994 2.2048 4.1059 2.5790 4.1364 1.7521 2.9475 2.3702
H11 3.1153 3.1814 2.1665 2.2048 1.0994 4.1059 4.1364 2.5790 2.3702 2.9475 1.7521
H12 3.1153 3.1814 2.1665 2.2048 1.0994 4.1059 4.1364 2.5790 2.9475 2.3702 1.7521
Maximum atom distance is 4.4123Å 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 109.332 C1 C3 C5 109.332
C2 C1 C3 112.606 C2 C4 C5 104.365
C3 C5 C4 104.365
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 134.633 C1 C3 H8 134.633
C2 C1 H6 123.697 C2 C4 H9 111.332
C2 C4 H10 111.332 C3 C1 H6 123.697
C3 C5 H11 111.332 C3 C5 H12 111.332
C4 C2 H7 116.035 C4 C5 H11 112.154
C4 C5 H12 112.154 C5 C3 H8 116.035
C5 C4 H9 112.154 C5 C4 H10 112.154
H9 C4 H10 105.657 H11 C5 H12 105.657

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