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Experimental data for CBrCl3 (Methane, bromotrichloro-)

22 02 02 11 45
Other names
Bromotrichloromethane; Carbon bromotrichloride; Monobromotrichloromethane; Trichlorobromomethane; Carbon trichlorobromide; Trichloromethyl bromide;
INChI INChIKey SMILES IUPAC name
InChI=1S/CBrCl3/c2-1(3,4)5 XNNQFQFUQLJSQT-UHFFFAOYSA-N ClC(Cl)(Br)Cl Bromotrichloromethane
State Conformation
1A1 C3V
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 -42.00 1.00 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   1.00 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 A1 716   webbook       CCl3 s-stretch
2 A1 422   webbook       CBr stretch
3 A1 247   webbook       CCl3 s-deform
4 E 775   webbook       CCl3 d-stretch
5 E 295   webbook       CBr bend
6 E 193   webbook       CCl3 d-deform

vibrational zero-point energy: 1955.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CBrCl3 (Methane, bromotrichloro-).
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 CBrCl3 (Methane, bromotrichloro-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Methane, bromotrichloro-

Point Group C3v


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
rCCl 1.765 0.002 1 3 1987Kuchitsu(II/15)
rCBr 1.944 0.004 1 2 1987Kuchitsu(II/15)
aClCBr 109.2 0.1 2 1 3 1987Kuchitsu(II/15)
aClCCl 109.7 0.1 3 1 4 1987Kuchitsu(II/15)

Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.0000 -0.4178
Br2 0.0000 0.0000 1.5262
Cl3 0.0000 1.6668 -0.9982
Cl4 1.4435 -0.8334 -0.9982
Cl5 -1.4435 -0.8334 -0.9982

Atom - Atom Distances bond lengths
Distances in Å
  C1 Br2 Cl3 Cl4 Cl5
C1   1.94401.76501.76501.7650
Br2 1.9440   3.02513.02513.0251
Cl3 1.76503.0251   2.88702.8870
Cl4 1.76503.02512.8870   2.8870
Cl5 1.76503.02512.88702.8870  

Calculated geometries for CBrCl3 (Methane, bromotrichloro-).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Br2 C1 Cl3 109.200 Br2 C1 Cl4 109.200
Br2 C1 Cl5 109.200 Cl3 C1 Cl4 109.741
Cl3 C1 Cl5 109.741 Cl4 C1 Cl5 109.741

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-Br 1
C-Cl 3

Connectivity
Atom 1 Atom 2
C1 Br2
C1 Cl3
C1 Cl4
C1 Cl5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1
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 1A1 C3v True           C3v 1 1
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 CBrCl3 (Methane, bromotrichloro-).
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 1A1 C3v True       C3v 1 1

Calculated electric quadrupole moments for CBrCl3 (Methane, bromotrichloro-).

References
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squib reference DOI
1987Kuchitsu(II/15) Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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