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Experimental data for CH2BrI (bromoiodomethane)

22 02 02 11 45
Other names
Methane, bromoiodo-;
INChI INChIKey SMILES IUPAC name
InChI=1S/CH2BrI/c2-1-3/h1H2 TUDWMIUPYRKEFN-UHFFFAOYSA-N BrCI
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
Hfg(298.15K) enthalpy of formation 55.00 3.40 kJ mol-1 2005Lag/Ker:1802-1809
Hfg(0K) enthalpy of formation 70.40 3.40 kJ mol-1 2005Lag/Ker:1802-1809
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 12.98   kJ mol-1 2005Lag/Ker:1802-1809
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

Calculated vibrational frequencies for CH2BrI (bromoiodomethane).
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
0.80238 0.02977 0.02885 2014Bai/Duf:11744−11750 79Br large quadrupole coupling!

Calculated rotational constants for CH2BrI (bromoiodomethane).
Product of moments of inertia moments of inertia
6951400amu3Å6   3.18302659608E-113gm3 cm6
Geometric Data
picture of bromoiodomethane

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for CH2BrI (bromoiodomethane).

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-Br 1
C-I 1

Connectivity
Atom 1 Atom 2
C1 Br2
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
9.692 0.012     2005Lag/Ker:1802-1809
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 CH2BrI (bromoiodomethane).
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 CH2BrI (bromoiodomethane).

References
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squib reference DOI
2005Lag/Ker:1802-1809 AF Lago, JP Kercher, A Bodi, B Sztaray, B Miller, D Wurzelmann, T Baer "Dissociative Photoionization and Thermochemistry of Dihalomethane Compounds Studied by Threshold Photoelectron Photoion Coincidence Spectroscopy" J. Phys. Chem. A 2005, 109, 1802-1809 10.1021/jp045337s
2014Bai/Duf:11744-11750 S Bailleux, D Duflot, K Taniguchi, S Sakai, H Ozeki, T Okabayashi, W C Bailey "Fourier Transform Microwave and Millimeter-Wave Spectroscopy of Bromoiodomethane, CH2BrI" J. Phys. Chem. A 2014, 118, 50, 11744–11750 10.1021/jp510119e

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