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Listing of experimental geometry data for C2H5I (Ethyl iodide)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.97122 0.09939 0.09328
Rotational Constants from 1988Ina/Fuj:456-468
Calculated rotational constants for C2H5I (Ethyl iodide).

Point Group Cs

Internal coordinates

(distances (r) in Å) (angles (a) in degrees) (dihedrals (d) in degrees)
Description Value Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rCI 2.151 1 3 1988Ina/Fuj:456-468
rCC 1.521 1 2 1988Ina/Fuj:456-468
rHC 1.086 1 4 1988Ina/Fuj:456-468
rHC 1.093 2 6 1988Ina/Fuj:456-468 ass.
rHC 1.093 2 7 1988Ina/Fuj:456-468
aCCI 111.62 2 1 3 1988Ina/Fuj:456-468
aHCI 104.83 3 1 4 1988Ina/Fuj:456-468
aHCC 112.57 2 1 4 1988Ina/Fuj:456-468
aHCH 109.85 4 1 5 1988Ina/Fuj:456-468
aHCC 108.6 1 2 6 1988Ina/Fuj:456-468
aHCC 110.8 1 2 7 1988Ina/Fuj:456-468
aHCH 109.32 6 2 7 1988Ina/Fuj:456-468
aHCH 107.93 7 2 8 1988Ina/Fuj:456-468
picture of Ethyl iodide

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 1
H-C 5
C-I 1
Atom x (Å) y (Å) z (Å)
C1 0.6978 -1.5456 0.0000
C2 -0.4442 -2.5499 0.0000
I3 -0.0277 0.4797 0.0000
H4 1.3175 -1.6190 0.8890
H5 1.3175 -1.6190 -0.8890
H6 -0.0222 -3.5577 0.0000
H7 -1.0739 -2.4217 0.8836
H8 -1.0739 -2.4217 -0.8836

Atom - Atom Distances (Å)
  C1 C2 I3 H4 H5 H6 H7 H8
C11.52082.15131.08621.08622.13702.16502.1650
C21.52083.05812.18192.18191.09251.09251.0925
I32.15133.05812.64662.64664.03743.20833.2083
H41.08622.18192.64661.77812.51862.52253.0831
H51.08622.18192.64661.77812.51863.08312.5225
H62.13701.09254.03742.51862.51861.78251.7825
H72.16501.09253.20832.52253.08311.78251.7671
H82.16501.09253.20833.08312.52251.78251.7671

Calculated geometries for C2H5I (Ethyl iodide).
References
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squib reference DOI
1988Ina/Fuj:456-468 T INAGUSA, M FUJITAKE, M HAYASHI "Microwave Spectrum, rs Structure, Dipole Moment, and Nuclear Quadrupole Coupling Constant Tensor of Ethyl Iodide" JOURNAL OF MOLECULAR SPECTROSCOPY 128,456-468 (1988) 10.1016/0022-2852(88)90162-2

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