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 C2ClF3 (Ethene, chlorotrifluoro-)

22 02 02 11 45
Other names
Ethylene, chlorotrifluoro-; Chlorotrifluoroethene; Chlorotrifluoroethylene; Trifluorochloroethylene; Ethylene, trifluorochloro-; Ethene, 1-chloro-1,2,2-trifluoro;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2ClF3/c3-1(4)2(5)6 UUAGAQFQZIEFAH-UHFFFAOYSA-N FC(F)=C(Cl)F
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
Hfg(298.15K) enthalpy of formation -505.50 4.70 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   4.70 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 A' 1801   2012Tas/Pie:55-64      
2 A' 1334          
3 A' 1216          
4 A' 1060          
5 A' 691          
6 A' 516          
7 A' 462          
8 A' 338          
9 A' 188          
10 A" 539          
11 A" 368          
12 A" 174          

vibrational zero-point energy: 4343.7 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for C2ClF3 (Ethene, chlorotrifluoro-).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.15031 0.07567 0.05030 1969Sto/Fly:233-241

Calculated rotational constants for C2ClF3 (Ethene, chlorotrifluoro-).
Product of moments of inertia moments of inertia
8372963amu3Å6   3.8339563134036E-113gm3 cm6
Geometric Data
picture of Ethene, chlorotrifluoro-

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 C2ClF3 (Ethene, chlorotrifluoro-).

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
C-F 3
C-Cl 1

Connectivity
Atom 1 Atom 2
C1 C2
C1 F3
C1 F4
C2 F5
C2 Cl6
Electronic energy levels (cm-1) An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.