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Experimental data for COBr2 (Carbonic dibromide)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/CBr2O/c2-1(3)4 MOIPGXQKZSZOQX-UHFFFAOYSA-N O=C(Br)Br
State Conformation
1A1 C2V
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 -113.50 0.50 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.50 kJ 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 Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1 1828   webbook       CO stretch
2 A1 425   webbook       CBr2 s-str
3 A1 181   webbook       CBr2 sciss
4 B1 512   webbook       literature B2 OOP
5 B2 757   webbook       literature B1 CBr2 a-str
6 B2 350   webbook       literature B1 CBr2 rock

vibrational zero-point energy: 2026.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for COBr2 (Carbonic dibromide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.20764 0.04216 0.03502 1977Car/Smi:384-393 79Br

Calculated rotational constants for COBr2 (Carbonic dibromide).
Product of moments of inertia moments of inertia
1.562452E+07amu3Å6   7.1544225856524E-113gm3 cm6
Geometric Data
picture of Carbonic dibromide

Point Group C2v


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
rCO 1.172 0.003 1 2 1977Car/Smi:384-393 r0
rCBr 1.917 0.001 1 3 1977Car/Smi:384-393
aBrCBr 112.28 0.13 3 1 4 1977Car/Smi:384-393
aOCBr 123.86 0.13 2 1 3 1977Car/Smi:384-393 by symmetry

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for COBr2 (Carbonic dibromide).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C=O 1
C-Br 2

Connectivity
Atom 1 Atom 2
C1 O2
C1 Br3
C1 Br4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.800   11.000   webbook
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 1A1 C2v True           C2v 1 2
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 COBr2 (Carbonic dibromide).
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 1A1 C2v True       C2v 1 2

Calculated electric quadrupole moments for COBr2 (Carbonic dibromide).

References
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squib reference DOI
1977Car/Smi:384-393 JH Carpenter, JG Smith, I Thompson, DH Wiffen "Some Molecular Properties of Carbonyl Bromide Determined by Microwave Spectroscopy" J. Chem. Soc., Faraday Trans. 2 1977 Volume 73 Issue 3 Pages 384-393 10.1039/f29777300384
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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