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Experimental data for CF3CCl3 (1,1,1-trifluoro-2,2,2-trichloroethane)

22 02 02 11 45
Other names
Ethane, 1,1,1-trichloro-2,2,2-trifluoro-; 1,1,1-Trichloro-2,2,2-trifluoroethane; Trichlorotrifluoroethane; FC 113a; CFC 113a;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2Cl3F3/c3-1(4,5)2(6,7)8 BOSAWIQFTJIYIS-UHFFFAOYSA-N FC(F)(F)C(Cl)(Cl)Cl
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
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 1252   1974Lal/Lal:1918-1922      
2 A1 904   1974Lal/Lal:1918-1922      
3 A1 714   1974Lal/Lal:1918-1922      
4 A1 422   1958Cat/Pit:838-840      
5 A1 214   1958Cat/Pit:838-840      
7 E 1214   1974Lal/Lal:1918-1922      
8 E 852   1974Lal/Lal:1918-1922      
9 E 562   1974Lal/Lal:1918-1922      
10 E 359   1958Cat/Pit:838-840      
11 E 265   1958Cat/Pit:838-840      
12 E 182   1958Cat/Pit:838-840      

Calculated vibrational frequencies for CF3CCl3 (1,1,1-trifluoro-2,2,2-trichloroethane).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.04424 0.03707 0.03707 2018Kis/Psz:1-9 all 35Cl

Calculated rotational constants for CF3CCl3 (1,1,1-trifluoro-2,2,2-trichloroethane).
Product of moments of inertia moments of inertia
7.878361E+07amu3Å6   3.60747935090976E-112gm3 cm6
Geometric Data
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