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Geometry for C2H5I (Ethyl iodide) 1A' CS

1910171554
InChI=1S/C2H5I/c1-2-3/h2H2,1H3 INChIKey=HVTICUPFWKNHNG-UHFFFAOYSA-N

PBEPBE/Def2TZVPP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.6068 -1.4480 0.0000   -1.4131 0.6842 0.0000
C2 -0.5789 -2.3894 0.0000   -2.4172 -0.4488 0.0000
I3 0.0000 0.6424 0.0000   0.6415 -0.0348 0.0000
H4 1.2310 -1.5480 0.8931   -1.4792 1.3130 0.8931
H5 1.2310 -1.5480 -0.8931   -1.4792 1.3130 -0.8931
H6 -0.2155 -3.4301 0.0000   -3.4368 -0.0297 0.0000
H7 -1.2069 -2.2490 0.8889   -2.3110 -1.0835 0.8889
H8 -1.2069 -2.2490 -0.8889   -2.3110 -1.0835 -0.8889
Atom - Atom Distances (Å)
  C1 C2 I3 H4 H5 H6 H7 H8
C1 1.5139 2.1767 1.0943 1.0943 2.1459 2.1728 2.1728
C2 1.5139 3.0866 2.1866 2.1866 1.1024 1.0974 1.0974
I3 2.1767 3.0866 2.6667 2.6667 4.0782 3.2569 3.2569
H4 1.0943 2.1866 2.6667 1.7863 2.5363 2.5367 3.1001
H5 1.0943 2.1866 2.6667 1.7863 2.5363 3.1001 2.5367
H6 2.1459 1.1024 4.0782 2.5363 2.5363 1.7799 1.7799
H7 2.1728 1.0974 3.2569 2.5367 3.1001 1.7799 1.7779
H8 2.1728 1.0974 3.2569 3.1001 2.5367 1.7799 1.7779
Maximum atom distance is 4.0782Å between atoms I3 and H6.
picture of Ethyl iodide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 I3 112.261
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 109.202 C1 C2 H7 111.634
C1 C2 H8 111.634 C2 C1 H4 112.954
C2 C1 H5 112.954 I3 C1 H4 104.286
I3 C1 H5 104.286 H4 C1 H5 109.413
H6 C2 H7 108.021 H6 C2 H8 108.021
H7 C2 H8 108.197

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