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Experimental data for CH2ClI (chloroiodomethane)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/CH2ClI/c2-1-3/h1H2 PJGJQVRXEUVAFT-UHFFFAOYSA-N ClCI
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A' 3001   2005Lee/Kim:244319       CH2 s-stretch
2 A' 1412           CH2 sciss
3 A' 1188           CH2 wag
4 A' 740           CCl stretch
5 A' 536           CI str
6 A' 192           Cl C I bend
7 A" 3066           CH2 a-str
8 A" 1108           CH2 twist
9 A" 789           CH2 rock

vibrational zero-point energy: 6016.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CH2ClI (chloroiodomethane).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.91459 0.05410 0.05156 2011Bai/Oze:51-55 35Cl large quadrupole coupling

Calculated rotational constants for CH2ClI (chloroiodomethane).
Product of moments of inertia moments of inertia
1877625amu3Å6   8.5975928738715E-114gm3 cm6
Geometric Data
picture of chloroiodomethane

Point Group Cs


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. 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

Cartesians
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 bond lengths
Distances in Å
  C1 Cl2 I3 H4 H5
C1   1.77402.13701.06201.0620
Cl2 1.7740   3.26372.34162.3416
I3 2.13703.2637   2.66172.6617
H4 1.06202.34162.6617   1.7505
H5 1.06202.34162.66171.7505  

Calculated geometries for CH2ClI (chloroiodomethane).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl2 C1 I3 112.800 Cl2 C1 H4 108.700
Cl2 C1 H5 108.700 I3 C1 H4 107.830
I3 C1 H5 107.830 H4 C1 H5 111.001

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

Connectivity
Atom 1 Atom 2
C1 Cl2
C1 I3
C1 H4
C1 H5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.751 0.001     2005Lee/Kim:244319
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A' Cs True           Cs 2 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for CH2ClI (chloroiodomethane).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for CH2ClI (chloroiodomethane).

References
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squib reference DOI
2005Lee/Kim:244319 M Lee, H Kim, YS Lee, MS Kim "Vibrational assignment and Franck–Condon analysis of the mass-analyzed threshold ionization (MATI) spectrum of : The effect of strong spin-orbit interaction" J. Chem. Phys. 122, 244319 (2005) 10.1063/1.1948384
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

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