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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/CEP-31G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4664 0.0000   -0.2113 -0.4158 0.0000
C2 1.3450 0.3027 0.0000   -1.3361 0.3394 0.0000
C3 -1.0094 -0.6870 0.0000   1.2111 0.1553 0.0000
H4 -0.4185 1.4884 0.0000   -0.3011 -1.5165 0.0000
H5 2.2301 0.9474 0.0000   -2.4173 0.1656 0.0000
H6 -0.4995 -1.6624 0.0000   1.1984 1.2558 0.0000
H7 -1.6628 -0.6327 0.8912   1.7690 -0.1892 0.8912
H8 -1.6628 -0.6327 -0.8912   1.7690 -0.1892 -0.8912
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8
C1 1.3549 1.5327 1.1044 2.2814 2.1866 2.1833 2.1833
C2 1.3549 2.5539 2.1251 1.0950 2.6951 3.2735 3.2735
C3 1.5327 2.5539 2.2542 3.6284 1.1006 1.1064 1.1064
H4 1.1044 2.1251 2.2542 2.7033 3.1519 2.6156 2.6156
H5 2.2814 1.0950 3.6284 2.7033 3.7765 4.2948 4.2948
H6 2.1866 2.6951 1.1006 3.1519 3.7765 1.7910 1.7910
H7 2.1833 3.2735 1.1064 2.6156 4.2948 1.7910 1.7823
H8 2.1833 3.2735 1.1064 2.6156 4.2948 1.7910 1.7823
Maximum atom distance is 4.2948Å 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 124.251
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 136.992 C1 C3 H6 111.215
C1 C3 H7 110.608 C1 C3 H8 110.608
C2 C1 H4 119.208 C3 C1 H4 116.541
H6 C3 H7 108.490 H6 C3 H8 108.490
H7 C3 H8 107.310

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