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 C3H5 (Allyl radical) 2A2 C2V

1910171554
InChI=1S/C3H5/c1-3-2/h3H,1-2H2 INChIKey=RMRFFCXPLWYOOY-UHFFFAOYSA-N

PBE1PBE/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 0.4439   0.4439 0.0000 0.0000
H2 0.0000 0.0000 1.5341   1.5341 0.0000 0.0000
C3 0.0000 1.2265 -0.1962   -0.1962 0.0000 1.2265
C4 0.0000 -1.2265 -0.1962   -0.1962 0.0000 -1.2265
H5 0.0000 2.1583 0.3594   0.3594 0.0000 2.1583
H6 0.0000 -2.1583 0.3594   0.3594 0.0000 -2.1583
H7 0.0000 1.2924 -1.2810   -1.2810 0.0000 1.2924
H8 0.0000 -1.2924 -1.2810   -1.2810 0.0000 -1.2924
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0902 1.3835 1.3835 2.1599 2.1599 2.1554 2.1554
H2 1.0902 2.1210 2.1210 2.4572 2.4572 3.0977 3.0977
C3 1.3835 2.1210 2.4531 1.0848 3.4301 1.0868 2.7426
C4 1.3835 2.1210 2.4531 3.4301 1.0848 2.7426 1.0868
H5 2.1599 2.4572 1.0848 3.4301 4.3165 1.8549 3.8208
H6 2.1599 2.4572 3.4301 1.0848 4.3165 3.8208 1.8549
H7 2.1554 3.0977 1.0868 2.7426 1.8549 3.8208 2.5848
H8 2.1554 3.0977 2.7426 1.0868 3.8208 1.8549 2.5848
Maximum atom distance is 4.3165Å between atoms H5 and H6.
picture of Allyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C3 C1 C4 124.881
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.631 C1 C3 H7 121.034
C1 C4 H6 121.631 C1 C4 H8 121.034
H2 C1 C3 117.559 H2 C1 C4 117.559
H5 C3 H7 117.335 H6 C4 H8 117.335

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