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)  |
-42.00 |
1.00 |
kJ mol-1 |
webbook |
|
Hfg(0K)  |
|
1.00 |
kJ mol-1 |
webbook |
|
Information can also be found for this species in the
NIST Chemistry Webbook
Vibrational levels (cm-1)
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
CBrCl
3 (Methane, bromotrichloro-).
Geometric Data
Point Group C3v
Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
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
Distances in Å
|
C1 |
Br2 |
Cl3 |
Cl4 |
Cl5 |
C1 |
|
1.9440 | 1.7650 | 1.7650 | 1.7650 |
Br2 |
1.9440 |
|
3.0251 | 3.0251 | 3.0251 |
Cl3 |
1.7650 | 3.0251 |
|
2.8870 | 2.8870 |
Cl4 |
1.7650 | 3.0251 | 2.8870 |
|
2.8870 |
Cl5 |
1.7650 | 3.0251 | 2.8870 | 2.8870 |
|
Calculated geometries
for CBrCl
3 (Methane, bromotrichloro-).
Experimental Bond Angles (degrees) from cartesians
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
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
CBrCl
3 (Methane, bromotrichloro-).
Electric quadrupole moment
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
CBrCl
3 (Methane, bromotrichloro-).
References
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