return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

Experimental data for CH2BrF (Methane, bromofluoro-)

22 02 02 11 45
Other names
Bromofluoromethane; Fluorobromomethane;
INChI INChIKey SMILES IUPAC name
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

Connectivity
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-).

References
By selecting the following links, you may be leaving NIST webspace. We have provided these links to other web sites because they may have information that would be of interest to you. No inferences should be drawn on account of other sites being referenced, or not, from this page. There may be other web sites that are more appropriate for your purpose. NIST does not necessarily endorse the views expressed, or concur with the facts presented on these sites. Further, NIST does not endorse any commercial products that may be mentioned on these sites. Please address comments about this page to cccbdb@nist.gov.
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  

Got a better number? Please email us at cccbdb@nist.gov


Browse
PreviousNext