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Listing of experimental geometry data for CH2I2 (Diiodomethane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.73499 0.02070 0.02021
Rotational Constants from 1996Kis/Psz:1778-1785
Calculated rotational constants for CH2I2 (Diiodomethane).

Point Group C2v

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 2.135 1 2 1998Kis/Psz:283-290
aICI 113.9 2 1 3 1998Kis/Psz:283-290
rCH 1.066 1 4 1998Kis/Psz:283-290 r0
aHCH 111.6 4 1 5 1998Kis/Psz:283-290
picture of Diiodomethane

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
H-C 2
C-I 2
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 1.0721
I2 0.0000 1.7895 -0.0922
I3 0.0000 -1.7895 -0.0922
H4 -0.8817 0.0000 1.6713
H5 0.8817 0.0000 1.6713

Atom - Atom Distances (Å)
  C1 I2 I3 H4 H5
C12.13502.13501.06601.0660
I22.13503.57912.66272.6627
I32.13503.57912.66272.6627
H41.06602.66272.66271.7633
H51.06602.66272.66271.7633

Calculated geometries for CH2I2 (Diiodomethane).
References
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squib reference DOI
1996Kis/Psz:1778-1785 Z Kisiel, L Pszczólkowski, W Caminati, and PG Favero "First assignment of the rotational spectrum of a molecule containing two iodine nuclei: Spectroscopic constants and structure of CH2I2" J. Chem. Phys. 105, 1778 (1996) 10.1063/1.472053
1998Kis/Psz:283-290 Z Kisiel, L Pszczołkowski, LB Favero, W Caminati "Rotational Spectrum of CD2I2: An Isotopomer of the First Molecule Containing Two Iodine Nuclei Investigatedby Microwave Spectroscopy" J. MOL. SPECT. 189,283 – 290 ( 1998 ) 10.1006/jmsp.1998.7556

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