return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Experimental > One molecule all properties

Experimental data for CF3CH2Cl (2,2,2-Trifluoroethyl chloride)

22 02 02 11 45
Other names
Ethane, 2-chloro-1,1,1-trifluoro-; Genetron 133a; R 133a; 1-Chloro-2,2,2-Trifluoroethane; 1,1,1-Trifluoro-2-chloroethane; 1,1,1-Trifluoroethyl chloride; CFC 133a; 2-Chloro-1,1,1-trifluoroethane; FC 133a; Freon 133a; 2,2,2-Trifluorochloroethane;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2 CYXIKYKBLDZZNW-UHFFFAOYSA-N FC(F)(F)CCl 2-Chloro-1,1,1-trifluoroethane
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) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for CF3CH2Cl (2,2,2-Trifluoroethyl chloride).
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 CF3CH2Cl (2,2,2-Trifluoroethyl chloride).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 2,2,2-Trifluoroethyl chloride

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 x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for CF3CH2Cl (2,2,2-Trifluoroethyl chloride).

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 2
C-F 3
C-Cl 1

Connectivity
Atom 1 Atom 2
C1 C2
C1 Cl3
C1 H4
C1 H5
C2 F6
C2 F7
C2 F8
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'
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' Cs True           Cs 2 3
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 CF3CH2Cl (2,2,2-Trifluoroethyl chloride).
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' Cs True       Cs 2 3

Calculated electric quadrupole moments for CF3CH2Cl (2,2,2-Trifluoroethyl chloride).

Browse
PreviousNext