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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

M06-2X/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4529 0.0000   0.2043 0.4041 0.0000
C2 1.3057 0.3240 0.0000   1.3114 -0.2999 0.0000
C3 -0.9757 -0.6939 0.0000   -1.1839 -0.1790 0.0000
H4 -0.4341 1.4589 0.0000   0.2708 1.4979 0.0000
H5 2.1498 1.0002 0.0000   2.3698 -0.0774 0.0000
H6 -0.4486 -1.6504 0.0000   -1.1450 -1.2704 0.0000
H7 -1.6234 -0.6533 0.8822   -1.7435 0.1494 0.8822
H8 -1.6234 -0.6533 -0.8822   -1.7435 0.1494 -0.8822
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8
C1 1.3120 1.5057 1.0957 2.2184 2.1506 2.1534 2.1534
C2 1.3120 2.4982 2.0773 1.0815 2.6412 3.2114 3.2114
C3 1.5057 2.4982 2.2199 3.5551 1.0921 1.0952 1.0952
H4 1.0957 2.0773 2.2199 2.6244 3.1094 2.5796 2.5796
H5 2.2184 1.0815 3.5551 2.6244 3.7118 4.2130 4.2130
H6 2.1506 2.6412 1.0921 3.1094 3.7118 1.7756 1.7756
H7 2.1534 3.2114 1.0952 2.5796 4.2130 1.7756 1.7644
H8 2.1534 3.2114 1.0952 2.5796 4.2130 1.7756 1.7644
Maximum atom distance is 4.2130Å 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 124.758
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 135.671 C1 C3 H6 110.748
C1 C3 H7 110.794 C1 C3 H8 110.794
C2 C1 H4 118.976 C3 C1 H4 116.266
H6 C3 H7 108.536 H6 C3 H8 108.536
H7 C3 H8 107.323

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