return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H5 (Ethyl radical) 2A' CS

1910171554
InChI=1S/C2H5/c1-2/h1H2,2H3 INChIKey=QUPDWYMUPZLYJZ-UHFFFAOYSA-N

B1B95/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0211 -0.7019 0.0000   0.0002 -0.0211 -0.7019
C2 -0.0211 0.8042 0.0000   0.0002 -0.0211 0.8042
H3 1.0049 -1.1111 0.0000   -0.0096 1.0049 -1.1111
H4 -0.5274 -1.0983 0.8907   0.8956 -0.5189 -1.0983
H5 -0.5274 -1.0983 -0.8907   -0.8856 -0.5359 -1.0983
H6 0.1514 1.3469 -0.9333   -0.9347 0.1425 1.3469
H7 0.1514 1.3469 0.9333   0.9319 0.1603 1.3469
Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6 H7
C1 1.5062 1.1046 1.0985 1.0985 2.2579 2.2579
C2 1.5062 2.1728 2.1608 2.1608 1.0933 1.0933
H3 1.1046 2.1728 1.7725 1.7725 2.7643 2.7643
H4 1.0985 2.1608 1.7725 1.7813 3.1251 2.5380
H5 1.0985 2.1608 1.7725 1.7813 2.5380 3.1251
H6 2.2579 1.0933 2.7643 3.1251 2.5380 1.8667
H7 2.2579 1.0933 2.7643 2.5380 3.1251 1.8667
Maximum atom distance is 3.1251Å between atoms H4 and H6.
picture of Ethyl radical
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 119.756 C1 C2 H7 119.756
C2 C1 H3 111.743 C2 C1 H4 111.149
C2 C1 H5 111.149 H3 C1 H4 107.129
H3 C1 H5 107.129 H4 C1 H5 108.341
H6 C2 H7 117.232

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