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Experimental data for CHFCHClz ((Z)-1-Chloro-2-fluoroethene)

22 02 02 11 45
Other names
cis-1-chloro-2-fluoroethylene; ethene, 1-chloro-2-fluoro-, (Z)-; ethylene, 1-chloro-2-fluoro-, (Z)-;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1- MTKHTBWXSHYCGS-UPHRSURJSA-N Cl/C=C\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
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' 3114   1970Cra/Lo:1712      
2 A' 3102          
3 A' 1661          
4 A' 1335          
5 A' 1231          
6 A' 1062          
7 A' 812          
8 A' 656          
9 A' 205          
10 A" 857          
11 A" 735          
12 A" 442          

vibrational zero-point energy: 7606.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CHFCHClz ((Z)-1-Chloro-2-fluoroethene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.54724 0.12530 0.10183 1993Alo/Les:4

Calculated rotational constants for CHFCHClz ((Z)-1-Chloro-2-fluoroethene).
Product of moments of inertia moments of inertia
686067.5amu3Å6   3.14148387261E-114gm3 cm6
Geometric Data
picture of (Z)-1-Chloro-2-fluoroethene

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 CHFCHClz ((Z)-1-Chloro-2-fluoroethene).

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 1
C-Cl 1

Connectivity
Atom 1 Atom 2
C1 C2
C1 Cl3
C1 H5
C2 F4
C2 H6
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
9.860 0.020     webbook
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 CHFCHClz ((Z)-1-Chloro-2-fluoroethene).
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 CHFCHClz ((Z)-1-Chloro-2-fluoroethene).

References
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squib reference DOI
1970Cra/Lo:1712 NC Craig, YS Lo, LG Piper, JC Wheeler "VIBRATIONAL ASSIGNMENTS AND POTENTIAL CONSTANTS FOR CIS-1-CHLORO-2-FLUOROETHYLENES AND TRANS-1-CHLORO-2-FLUOROETHYLENES AND THEIR DEUTERATED MODIFICATIONS" J. Phys. Chem. 74(8) 1712, 1970 10.1021/j100703a011
1993Alo/Les:4 JL Alonso, AG Lesarri, LA Leal, JC Lopez "The Millimeter-Wave Spectra of 1-Chloro-1-fluoroethylene and cis-1-chloro-2-fluoroethylene" J. Mol. Spect. 162, 4-19 (1993) 10.1006/jmsp.1993.1265
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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