Experimental data for CHCl2CClF2 (Ethane, 1,2,2-trichloro-1,1-difluoro-)
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Other names |
1,1-Difluoro-1,2,2-trichloroethane; 1,1,2-Trichloro-2,2-difluoroethane; 1,2,2-Trichloro-1,1-difluoroethane; R 122; Ethane, 1,1-difluoro-1,2,2-trichloro-;
|
INChI |
INChIKey |
SMILES |
IUPAC name |
InChI=1S/C2HCl3F2/c3-1(4)2(5,6)7/h1H |
|
ClC(F)(F)C(Cl)Cl |
|
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 |
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 |
Calculated vibrational frequencies for
CHCl
2CClF
2 (Ethane, 1,2,2-trichloro-1,1-difluoro-).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook
here.
Geometric Data
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 |
Cartesians
Atom - Atom Distances
Distances in Å
Calculated geometries
for CHCl
2CClF
2 (Ethane, 1,2,2-trichloro-1,1-difluoro-).
Bond descriptions
Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type |
Count |
C-C |
1 |
H-C |
1 |
C-F |
2 |
C-Cl |
3 |
Connectivity
Atom 1 |
Atom 2 |
C1 |
C2 |
C1 |
H6 |
C1 |
Cl7 |
C1 |
Cl8 |
C2 |
Cl3 |
C2 |
F4 |
C2 |
F5 |
Electronic energy levels (cm-1)
Energy (cm-1) |
Degeneracy |
reference |
description |
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 |
1A' |
Cs |
True |
|
|
|
|
|
|
Cs |
2 |
3 |
1 |
2 |
1A |
C1 |
False |
|
|
|
|
|
|
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
CHCl
2CClF
2 (Ethane, 1,2,2-trichloro-1,1-difluoro-).
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 |
1A' |
Cs |
True |
|
|
|
|
|
Cs |
2 |
3 |
1 |
2 |
1A |
C1 |
False |
|
|
|
|
|
C1 |
3 |
5 |
Calculated electric quadrupole moments for
CHCl
2CClF
2 (Ethane, 1,2,2-trichloro-1,1-difluoro-).