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II.A.3. (XII.A.1.)

Listing of experimental geometry data for CH3I (methyl iodide)

Rotational Constants (cm-1)
See section I.F.4 to change rotational constant units
A B C
5.17340 0.25021 0.25021
Rotational Constants from 1975mal:94
Calculated rotational constants for CH3I (methyl iodide).

Point Group C3v

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
rCH 1.084 1 3 1998Kuc rs
rCI 2.136 1 2 1998Kuc rs
aHCI 107.47 2 1 3 1998Kuc
aHCH 111.4 3 1 4 by symmetry
picture of methyl iodide

Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-I 1
H-C 3

Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -1.8100
I2 0.0000 0.0000 0.3258
H3 0.0000 1.0340 -2.1354
H4 0.8955 -0.5170 -2.1354
H5 -0.8955 -0.5170 -2.1354

Atom - Atom Distances (Å)
  C1 I2 H3 H4 H5
C12.13581.08401.08401.0840
I22.13582.66962.66962.6696
H31.08402.66961.79091.7909
H41.08402.66961.79091.7909
H51.08402.66961.79091.7909

Calculated geometries for CH3I (methyl iodide).


References
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squib reference DOI
1975mal:94 PD Mallinson "The microwave spectrum of CH2DI" J. Molecular Spectroscopy 55, 94-107 (1975) 10.1016/0022-2852(75)90255-6
1998Kuc K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998  

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