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Experimental data for CHBrF2 (Methane, bromodifluoro-)

22 02 02 11 45
Other names
Bromodifluoromethane; Difluorobromomethane;
INChI INChIKey SMILES IUPAC name
InChI=1S/CHBrF2/c2-1(3)4/h1H GRCDJFHYVYUNHM-UHFFFAOYSA-N BrC(F)F Bromodifluoromethane
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 -425.30 0.90 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   0.90 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 A' 3021   2013Car/Puz:074310       CH stretch
2 A' 1282           CH bend
3 A' 1103           CF2 s-str
4 A' 719           CBr stretch
5 A' 579           CF2 sciss
6 A' 323           CF2 wag
7 A" 1347           CH bend
8 A" 1131           CF2 a-str
9 A" 313           CBr bend

vibrational zero-point energy: 4908.3 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CHBrF2 (Methane, bromodifluoro-).
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 CHBrF2 (Methane, bromodifluoro-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Methane, bromodifluoro-

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 CHBrF2 (Methane, bromodifluoro-).

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-F 2

Connectivity
Atom 1 Atom 2
C1 H2
C1 Br3
C1 F4
C1 F5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
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       1.500 NSRDS-NBS10 DR 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 CHBrF2 (Methane, bromodifluoro-).
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 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for CHBrF2 (Methane, bromodifluoro-).

References
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squib reference DOI
2013Car/Puz:074310 I Carnimeo, C Puzzarini, N Tasinato, P Stoppa, AP Charmet, M Biczysko, C Cappelli, V Barone "Anharmonic theoretical simulations of infrared spectra of halogenated organic compounds" JOURNAL OF CHEMICAL PHYSICS 139, 074310 (2013) 10.1063/1.4817401
NSRDS-NBS10 R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967 10.6028/NBS.NSRDS.10
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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