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Geometry for CH3CHCH (1-propenyl radical) 2A' CS

1910171554
InChI=1S/C3H5/c1-3-2/h1,3H,2H3 INChIKey=ZLRGTQBGRLOXCT-UHFFFAOYSA-N

B3LYP/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4426 0.0000   -0.2052 -0.3922 0.0000
C2 1.3024 0.3528 0.0000   -1.3176 0.2911 0.0000
C3 -0.9715 -0.7067 0.0000   1.1884 0.1758 0.0000
H4 -0.4492 1.4430 0.0000   -0.2709 -1.4868 0.0000
H5 2.1542 1.0144 0.0000   -2.3790 0.0998 0.0000
H6 -0.4510 -1.6638 0.0000   1.1709 1.2652 0.0000
H7 -1.6197 -0.6629 0.8797   1.7424 -0.1634 0.8797
H8 -1.6197 -0.6629 -0.8797   1.7424 -0.1634 -0.8797
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8
C1 1.3055 1.5049 1.0966 2.2288 2.1542 2.1493 2.1493
C2 1.3055 2.5086 2.0631 1.0786 2.6723 3.2162 3.2162
C3 1.5049 2.5086 2.2122 3.5682 1.0895 1.0936 1.0936
H4 1.0966 2.0631 2.2122 2.6384 3.1068 2.5649 2.5649
H5 2.2288 1.0786 3.5682 2.6384 3.7363 4.2225 4.2225
H6 2.1542 2.6723 1.0895 3.1068 3.7363 1.7725 1.7725
H7 2.1493 3.2162 1.0936 2.5649 4.2225 1.7725 1.7594
H8 2.1493 3.2162 1.0936 2.5649 4.2225 1.7725 1.7594
Maximum atom distance is 4.2225Å between atoms H5 and H7.
picture of 1-propenyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 C3 126.262
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 138.217 C1 C3 H6 111.254
C1 C3 H7 110.612 C1 C3 H8 110.612
C2 C1 H4 118.127 C3 C1 H4 115.611
H6 C3 H7 108.564 H6 C3 H8 108.564
H7 C3 H8 107.108

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