return to home page

II.A.1. (XV.A.)

Listing of experimental data for IBr (Iodine monobromide)

INChI SMILES IUPAC name
InChI=1S/BrI/c1-2 IBr
State Conformation
1Σ C*V
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 40.88   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 258.95   J K-1 mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 Σ 269 webbook      
Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
268.64 0.814 0.0568325 0.0001969 webbook

vibrational zero-point energy: 134.3 cm-1
Calculated vibrational frequencies for IBr (Iodine monobromide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.05683   webbook

Calculated rotational constants for IBr (Iodine monobromide).

Product of moments of inertia moments of inertia
296.6195amu Å2   4.92556E-38gm cm2

Geometric Data
picture of Iodine monobromide

Point Group C∞v

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
rBrI 2.469 0.000 1 2 NISTDiatomic re 127I 79Br

Cartesians
Atom x (Å) y (Å) z (Å)
I1 0.0000 0.0000 0.0000
Br2 0.0000 0.0000 2.4690

Atom - Atom Distances bond lengths
Distances in Å
  I1 Br2
I1   2.4690
Br2 2.4690  

Calculated geometries for IBr (Iodine monobromide).

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

Connectivity
Atom 1 Atom 2
I1 Br2

Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Dipole (Debye) Reference comment
0.737 NISTDiatomic  

Calculated electric dipole moments for IBr (Iodine monobromide).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for IBr (Iodine monobromide).

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
NISTdiatomic NIST Diatomic Spectral Database (www.physics.nist.gov/PhysRefData/MolSpec/Diatomic/index.html)  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)  

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


Browse
PreviousNext