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Experimental data for CHBrCl2 (Methane, bromodichloro-)

22 02 02 11 45
Other names
Bromodichloromethane; Dichlorobromomethane; Dichloromonobromomethane; Monobromodichloromethane;
INChI INChIKey SMILES IUPAC name
InChI=1S/CHBrCl2/c2-1(3)4/h1H FMWLUWPQPKEARP-UHFFFAOYSA-N ClC(Br)Cl Bromodichloromethane
State Conformation
1A' CS
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 -50.10 1.80 kJ mol-1 2008Shu/Zha:10533-10538
Hfg(0K) enthalpy of formation -38.20 1.80 kJ mol-1 2008Shu/Zha:10533-10538
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 14.80   kJ mol-1 2008Shu/Zha:10533-10538
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 A' 3028   1996And/Slo:699-704       CH stretch
2 A' 1117           HCBr bend
3 A' 698           raman CCl2 s-str
4 A' 597           CBr stretch
5 A' 330           CCl2 scissors
6 A' 220           CCl2 wag
7 A" 1217           CH bend
8 A" 754           raman CCl2 a-str
9 A" 215           CCl2 rock

vibrational zero-point energy: 4088.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CHBrCl2 (Methane, bromodichloro-).
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 CHBrCl2 (Methane, bromodichloro-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Methane, bromodichloro-

Point Group Cs


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 CHBrCl2 (Methane, bromodichloro-).

Bond descriptions


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

Connectivity
Atom 1 Atom 2
C1 H2
C1 Br3
C1 Cl4
C1 Cl5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.590 0.010      
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 1A' Cs True           Cs 2 3
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 CHBrCl2 (Methane, bromodichloro-). An error occurred on the server when processing the URL. Please contact the system administrator.

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