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 > Experimental > Experimental Geometries OR Experimental > Geometry > Experimental Geometries

Listing of experimental geometry data for CH2ClI (chloroiodomethane)

Rotational Constants (cm-1)


See section I.F.4 to change rotational constant units
A B C
0.91459 0.05410 0.05156
Rotational Constants from 2011Bai/Oze:51-55
Calculated rotational constants for CH2ClI (chloroiodomethane).

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 2.137 1 3 1987Ohk/Nii:118-129
rCCl 1.774 1 2 1987Ohk/Nii:118-129
rHC 1.062 1 4 1987Ohk/Nii:118-129
aClCI 112.8 2 1 3 1987Ohk/Nii:118-129
aHCCl 108.7 2 1 4 1987Ohk/Nii:118-129
aHCH 111 4 1 5 1987Ohk/Nii:118-129
picture of chloroiodomethane

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-Br 1
C-I 1
H-C 2
Atom x (Å) y (Å) z (Å)
C1 -0.8062 -1.0687 0.0000
Cl2 0.4490 -2.3223 0.0000
I3 0.0000 0.9104 0.0000
H4 -1.3975 -1.1789 0.8752
H5 -1.3975 -1.1789 -0.8752

Atom - Atom Distances (Å)
  C1 Cl2 I3 H4 H5
C11.77402.13701.06201.0620
Cl21.77403.26372.34162.3416
I32.13703.26372.66172.6617
H41.06202.34162.66171.7505
H51.06202.34162.66171.7505

Calculated geometries for CH2ClI (chloroiodomethane).
References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
squib reference DOI
2011Bai/Oze:51-55 S Bailleux,H Ozeki, S Sakai, T Okabayashi, P Kania, D Duflot "Fourier-transform microwave and submillimeter-wave spectroscopy of chloroiodomethane, CH2ICl" J. Mol. Spect. 270, 2011, 51-55 10.1016/j.jms.2011.09.002

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext