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Experimental data for CH2BrF (Methane, bromofluoro-)

22 02 02 11 45
Other names
Bromofluoromethane; Fluorobromomethane;
InChI=1S/CH2BrF/c2-1-3/h1H2 LHMHCLYDBQOYTO-UHFFFAOYSA-N FCBr Bromofluoromethane
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 11.63 0.12 kJ mol-1 TRC
Hfg(0K) enthalpy of formation   0.12 kJ mol-1 TRC
Entropy (298.15K) entropy 276.20 2.80 J K-1 mol-1 TRC
Heat Capacity (298.15K) heat capacity 49.14 0.49 J K-1 mol-1 TRC
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' 2992   2000Bal/Bal:517       CH2 s-stretch
2 A' 1465   2000Bal/Bal:517       CH2 scissors
3 A' 1314   2000Bal/Bal:517       CH2 wag
4 A' 1068   2000Bal/Bal:517       CF stretch
5 A' 651   2000Bal/Bal:517       CBr stretch
6 A' 311   2000Bal/Bal:517       CBrF scissors
7 A" 3047   2000Bal/Bal:517       CH2 a-stretch
8 A" 1226   2000Bal/Bal:517       CH2 twist
9 A" 935   2000Bal/Bal:517       CH2 rock

vibrational zero-point energy: 6505.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CH2BrF (Methane, bromofluoro-).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
1.32898 0.12499 0.11679 2007Bal/Sto:126

Calculated rotational constants for CH2BrF (Methane, bromofluoro-).
Product of moments of inertia moments of inertia
246935.2amu3Å6   1.13070952401656E-114gm3 cm6
Geometric Data
picture of Methane, bromofluoro-

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
rCH 1.090   1 4 1976Hellwege(II/7) assumed
rCF 1.375 0.020 1 2 1976Hellwege(II/7)
rCBr 1.915 0.020 1 3 1976Hellwege(II/7)
aHCH 112 4 1 5 1976Hellwege(II/7) assumed
aHCBr 108.5 3 1 4 1976Hellwege(II/7) assumed
aFCBr 111 2 2 1 3 1976Hellwege(II/7)

These cartesians were determined using some assumed coordinate values. Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å

Calculated geometries for CH2BrF (Methane, bromofluoro-).

Bond descriptions

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

Atom 1 Atom 2
C1 F2
C1 Br3
C1 H4
C1 H5
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 0.347 1.704   1.739 2007Caz/Puz:112 MW μ0 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 CH2BrF (Methane, bromofluoro-).
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 CH2BrF (Methane, bromofluoro-).

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squib reference DOI
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
2000Bal/Bal:517 A Baldacci, A Baldan, A Gambi, P Stoppa "The vibrational spectra and normal coordiantes analysis of bromofluoromethane, CH2BrF" J. Mol. Struct. 517-518 (2000) 197-208 10.1016/S0022-2860(99)00251-3
2007Bal/Sto:126 A Baldacci, P Stoppa, A Pietropolli Charmet, S Giorgianni, G Cazzoli, L Cludi, C Puzzarini, R Wugt Larsen, "Spectroscopic constants of the ground and lower vibrational states of CH2 81BrF: A combined high resolution infrared and microwave study" J. Mol. Spec. 246 (2007) 126-132 10.1016/j.jms.2007.09.002
2007Caz/Puz:112 G Cazzoli, C Puzzarini, A Baldacci, A Baldan "Determination of the molecular dipole moment of bromofluoromethane: Microwave Stark spectra and ab initio calculations" J. Mol. Spec. 241 (2007) 112-115 10.1016/j.jms.2006.11.004
TRC Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994  

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