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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/cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.4411 0.0000   0.2013 0.3925 0.0000
C2 1.3009 0.3403 0.0000   1.3128 -0.2910 0.0000
C3 -0.9712 -0.6968 0.0000   -1.1822 -0.1767 0.0000
H4 -0.4361 1.4461 0.0000   0.2721 1.4858 0.0000
H5 2.1524 1.0030 0.0000   2.3730 -0.0901 0.0000
H6 -0.4544 -1.6558 0.0000   -1.1601 -1.2658 0.0000
H7 -1.6200 -0.6503 0.8788   -1.7383 0.1609 0.8788
H8 -1.6200 -0.6503 -0.8788   -1.7383 0.1609 -0.8788
Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7 H8
C1 1.3048 1.4960 1.0956 2.2246 2.1455 2.1419 2.1419
C2 1.3048 2.4976 2.0592 1.0791 2.6581 3.2071 3.2071
C3 1.4960 2.4976 2.2088 3.5562 1.0893 1.0933 1.0933
H4 1.0956 2.0592 2.2088 2.6262 3.1020 2.5630 2.5630
H5 2.2246 1.0791 3.5562 2.6262 3.7235 4.2116 4.2116
H6 2.1455 2.6581 1.0893 3.1020 3.7235 1.7725 1.7725
H7 2.1419 3.2071 1.0933 2.5630 4.2116 1.7725 1.7575
H8 2.1419 3.2071 1.0933 2.5630 4.2116 1.7725 1.7575
Maximum atom distance is 4.2116Å 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 126.049
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H5 137.677 C1 C3 H6 111.199
C1 C3 H7 110.664 C1 C3 H8 110.664
C2 C1 H4 117.889 C3 C1 H4 116.063
H6 C3 H7 108.602 H6 C3 H8 108.602
H7 C3 H8 106.980

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