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Experimental data for CHFClBr (fluorochlorobromomethane)

22 02 02 11 45
Other names
Bromochlorofluoromethane; Methane, bromochlorofluoro-;
INChI INChIKey SMILES IUPAC name
InChI=1S/CHBrClF/c2-1(3)4/h1H/t1-/m0/s1 YNKZSBSRKWVMEZ-SFOWXEAESA-N Br[C@H](F)Cl Bromochlorofluoromethane
InChI=1S/CHBrClF/c2-1(3)4/h1H YNKZSBSRKWVMEZ-UHFFFAOYSA-N BrC(F)Cl Bromochlorofluoromethane
State Conformation
1A C1
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 A 3026   1976Die/Bur:5179       CH stretch
2 A 1311   1976Die/Bur:5179       CH bend
3 A 1205   1976Die/Bur:5179       CH bend
4 A 1078   1976Die/Bur:5179       CF str
5 A 788   1976Die/Bur:5179       CCl stretch
6 A 664   1976Die/Bur:5179       CBr stretch
7 A 427   1976Die/Bur:5179       FCCl bend
8 A 315   1976Die/Bur:5179       FCBr bend
9 A 226   1976Die/Bur:5179       ClCBr bend

vibrational zero-point energy: 4519.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CHFClBr (fluorochlorobromomethane).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.21571 0.06800 0.05340 1997Bau/Bei:7558

Calculated rotational constants for CHFClBr (fluorochlorobromomethane).
Product of moments of inertia moments of inertia
6116474amu3Å6   2.8007160895242E-113gm3 cm6
Geometric Data
picture of fluorochlorobromomethane

Point Group C1


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 1.088   1 5 1997Bau/Bei:7558
rCF 1.356 0.007 1 4 1997Bau/Bei:7558
rCCl 1.745 0.023 1 3 1997Bau/Bei:7558
rCBr 1.928 0.018 1 2 1997Bau/Bei:7558
aHCF 108.8 4 1 5 1997Bau/Bei:7558 fixed
aHCCl 108.5 3 1 5 1997Bau/Bei:7558 fixed
aHCBr 108.5 2 1 5 1997Bau/Bei:7558 fixed
aFCCl 109.93 0.12 3 1 4 1997Bau/Bei:7558
aFCBr 108.95 0.13 2 1 4 1997Bau/Bei:7558
aClCBr 112.09 0.18 2 1 3 1997Bau/Bei:7558

Cartesians
Atom x (Å) y (Å) z (Å)
C1 -0.5726 0.4481 0.4097
Br2 1.1957 -0.1834 -0.0279
Cl3 -1.8109 -0.6845 -0.0687
F4 -0.7774 1.6418 -0.2001
H5 -0.6318 0.5898 1.4868

Atom - Atom Distances bond lengths
Distances in Å
  C1 Br2 Cl3 F4 H5
C1   1.92801.74501.35601.0880
Br2 1.9280   3.04842.69332.4964
Cl3 1.74503.0484   2.54892.3310
F4 1.35602.69332.5489   1.9934
H5 1.08802.49642.33101.9934  

Calculated geometries for CHFClBr (fluorochlorobromomethane).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 Cl3 112.090 Br2 C1 F4 108.950
Br2 C1 H5 108.500 Cl3 C1 F4 109.930
Cl3 C1 H5 108.500 F4 C1 H5 108.806

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-F 1
C-Cl 1
C-Br 1

Connectivity
Atom 1 Atom 2
C1 Br2
C1 Cl3
C1 F4
C1 H5
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
10.980 0.050 11.130 0.060 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 1A C1 True       1.500 1997Bau/Bei:7558 ± 0.3 C1 3 5
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 CHFClBr (fluorochlorobromomethane).
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 C1 True       C1 3 5

Calculated electric quadrupole moments for CHFClBr (fluorochlorobromomethane).

References
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squib reference DOI
1976Die/Bur:5179 M Diem, DF Burow "Vibrational spectra and normal corrdinate analysis of bromochlorofluoromethane" J. Chem. Phys. 64(12) 5179, 1976 10.1063/1.432192
1997Bau/Bei:7558 A Bauder, A Beil, D Luckhaus, F Muller, M Quack "Combined high resolution infrared and microwave study of bromochlorofluoromethane" J. Chem. Phys. 106(18) 7558, 1997 10.1063/1.473759
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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