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

mPW1PW91/aug-cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.4442   0.4442 0.0000 0.0000
H2 0.0000 0.0000 1.5374   1.5374 0.0000 0.0000
C3 0.0000 1.2284 -0.1968   -0.1968 0.0000 1.2284
C4 0.0000 -1.2284 -0.1968   -0.1968 0.0000 -1.2284
H5 0.0000 2.1605 0.3640   0.3640 0.0000 2.1605
H6 0.0000 -2.1605 0.3640   0.3640 0.0000 -2.1605
H7 0.0000 1.2950 -1.2846   -1.2846 0.0000 1.2950
H8 0.0000 -1.2950 -1.2846   -1.2846 0.0000 -1.2950
Atom - Atom Distances (Å)
  C1 H2 C3 C4 H5 H6 H7 H8
C1 1.0931 1.3856 1.3856 2.1620 2.1620 2.1601 2.1601
H2 1.0931 2.1252 2.1252 2.4585 2.4585 3.1049 3.1049
C3 1.3856 2.1252 2.4568 1.0878 3.4350 1.0898 2.7479
C4 1.3856 2.1252 2.4568 3.4350 1.0878 2.7479 1.0898
H5 2.1620 2.4585 1.0878 3.4350 4.3210 1.8620 3.8287
H6 2.1620 2.4585 3.4350 1.0878 4.3210 3.8287 1.8620
H7 2.1601 3.1049 1.0898 2.7479 1.8620 3.8287 2.5901
H8 2.1601 3.1049 2.7479 1.0898 3.8287 1.8620 2.5901
Maximum atom distance is 4.3210Å 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 124.885
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 121.406 C1 C3 H7 121.062
C1 C4 H6 121.406 C1 C4 H8 121.062
H2 C1 C3 117.558 H2 C1 C4 117.558
H5 C3 H7 117.533 H6 C4 H8 117.533

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