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Experimental data for CBr2 (dibromomethylene)

22 02 02 11 45
Other names
Carbon dibromide; Dibromocarbene; Methylene, dibromo-;
INChI INChIKey SMILES IUPAC name
InChI=1S/CBr2/c2-1-3 WNLFIUJNNYMFIZ-UHFFFAOYSA-N Br[C]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
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 598   webbook      
2 A1 194   webbook      
3 B2 660   webbook      

vibrational zero-point energy: 726.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CBr2 (dibromomethylene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
1.29640 0.04502 0.04366 2010Als/Wes:135 79Br

Calculated rotational constants for CBr2 (dibromomethylene).
Product of moments of inertia moments of inertia
1880084amu3Å6   8.608853138391E-114gm3 cm6
Geometric Data
picture of dibromomethylene

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

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for CBr2 (dibromomethylene).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
C1 Br2
C1 Br3
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1
0 3   3B1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.110 0.090     webbook

Electron Affinity (eV)
Electron Affinity unc. reference
1.780 0.100 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
2 1 3B1 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 CBr2 (dibromomethylene).
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
2 1 3B1 C2v True       C2v 1 2

Calculated electric quadrupole moments for CBr2 (dibromomethylene).

References
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squib reference DOI
2010Als/Wes:135 EH Al-Samra, CM Western "High resolution spectroscopy of the (A)over-tilde(1)B(1)-(X)over-tilde(1)A(1) transition of CBr2" J. Mol. Spect. 260(2) 135-137, 2010 10.1016/j.jms.2010.02.001
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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