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Experimental data for CBr2Cl2 (dibromodichloromethane)

22 02 02 11 45
Other names
Methane, dibromodichloro-; Carbon dibromide dichloride;
INChI INChIKey SMILES IUPAC name
InChI=1S/CBr2Cl2/c2-1(3,4)5 IHUREIPXVFKEDT-UHFFFAOYSA-N ClC(Br)(Br)Cl
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 733   webbook       CCl2 s-str
2 A1 380           CBr2 s-str
3 A1 242           CCl2 scissors
4 A1 154           CBr2 sciss
5 A2 175           CCl2 twist
6 B1 683           CBr2 a-str
7 B1 229           CCl2 wag
8 B2 768           CCl2 a-str
9 B2 262           CCl2 rock

vibrational zero-point energy: 1813.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CBr2Cl2 (dibromodichloromethane).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for CBr2Cl2 (dibromodichloromethane).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of dibromodichloromethane

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 CBr2Cl2 (dibromodichloromethane).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
C1 Cl2
C1 Cl3
C1 Br4
C1 Br5
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
10.400   10.670 0.020 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 CBr2Cl2 (dibromodichloromethane).
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 CBr2Cl2 (dibromodichloromethane).

References
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squib reference DOI
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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