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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

PBE1PBE/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4578 0.0000   -0.2082 -0.4077 0.0000
C2 1.3135 0.3408 0.0000   -1.3248 0.2938 0.0000
C3 -0.9750 -0.7156 0.0000   1.1938 0.1939 0.0000
H4 -0.4717 1.4553 0.0000   -0.2417 -1.5106 0.0000
H5 2.1284 1.0751 0.0000   -2.3845 0.0105 0.0000
H6 -0.4392 -1.6726 0.0000   1.1518 1.2898 0.0000
H7 -1.6244 -0.6778 0.8874   1.7549 -0.1351 0.8874
H8 -1.6244 -0.6778 -0.8874   1.7549 -0.1351 -0.8874
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8
C1 1.3187 1.5256 1.1034 2.2161 2.1751 2.1716 2.1716
C2 1.3187 2.5205 2.1045 1.0969 2.6694 3.2336 3.2336
C3 1.5256 2.5205 2.2284 3.5829 1.0967 1.1003 1.1003
H4 1.1034 2.1045 2.2284 2.6277 3.1280 2.5819 2.5819
H5 2.2161 1.0969 3.5829 2.6277 3.7606 4.2360 4.2360
H6 2.1751 2.6694 1.0967 3.1280 3.7606 1.7837 1.7837
H7 2.1716 3.2336 1.1003 2.5819 4.2360 1.7837 1.7748
H8 2.1716 3.2336 1.1003 2.5819 4.2360 1.7837 1.7748
Maximum atom distance is 4.2360Å 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 124.634
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 132.889 C1 C3 H6 111.034
C1 C3 H7 110.536 C1 C3 H8 110.536
C2 C1 H4 120.398 C3 C1 H4 114.968
H6 C3 H7 108.559 H6 C3 H8 108.559
H7 C3 H8 107.513

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