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Experimental data for CBr (Carbon monobromide)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/CBr/c1-2 AOJDZKCUAATBGE-UHFFFAOYSA-N [C]Br
State Conformation
2Π 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 510.45   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Entropy (298.15K) entropy 233.47   J K-1 mol-1 webbook
Heat Capacity (298.15K) heat capacity 36.13   J K-1 mol-1  
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 Σ 720 728 1997Mar/Sea:413      

Detailed diatomic data
ωe ωexe ωeye Be αe ZPE reference
727.9894 3.9518 0.00904 0.491221 4.15328E-03 1997Mar/Sea:413

vibrational zero-point energy: 360.1 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CBr (Carbon monobromide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
  0.48720   1963Dix/Kro:1484 A = 466 cm-1

Calculated rotational constants for CBr (Carbon monobromide).
Product of moments of inertia moments of inertia
34.60105amu Å2   5.745729E-39gm cm2
Geometric Data
picture of Carbon 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
rCBr 1.821 0.001 1 2 1963Dix/Kro:1484

Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 0.0000
Br2 0.0000 0.0000 1.8210

Atom - Atom Distances bond lengths
Distances in Å
  C1 Br2
C1   1.8210
Br2 1.8210  

Calculated geometries for CBr (Carbon monobromide).

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

Connectivity
Atom 1 Atom 2
C1 Br2
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2Π
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 2Π C∞v True           C∞v 1 1
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 CBr (Carbon monobromide).
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 2Π C∞v True       C∞v 1 1

Calculated electric quadrupole moments for CBr (Carbon monobromide).

References
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squib reference DOI
1963Dix/Kro:1484 RN Dixon, HW Kroto "High-Resolution Study of the Spectrum of the CBr Radical" Trans. Faraday Soc., 1963,59, 1484-1489 10.1039/TF9635901484
1997Mar/Sea:413 AJ Marr, TJ Sears, PB Davies "High-Resolution Diode Laser Spectroscopy of CBr" J. Molecular Spectroscopy 184, 413-433 (1997) 10.1006/jmsp.1997.7349
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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