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Experimental data for CHFCHCl ((E)-1-chloro-2-fluoroethene)

22 02 02 11 45
Other names
ethene, 1-chloro-2-fluoro-, (E)-; trans-1-chloro-2-fluoroethylene; trans-1-fluoro-2-chloroethylene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H2ClF/c3-1-2-4/h1-2H/b2-1+ MTKHTBWXSHYCGS-OWOJBTEDSA-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
Entropy (298.15K) entropy 285.20 2.90 J K-1 mol-1 TRC
Heat Capacity (298.15K) heat capacity 63.40 0.63 J K-1 mol-1 TRC
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' 3103   1970Cra/Lo:1712      
2 A' 3094          
3 A' 1647          
4 A' 1296          
5 A' 1218          
6 A' 1127          
7 A' 876          
8 A' 447          
9 A' 270          
10 A" 888          
11 A" 784          
12 A" 270          

vibrational zero-point energy: 7510.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CHFCHCl ((E)-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

Calculated rotational constants for CHFCHCl ((E)-1-chloro-2-fluoroethene).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of (E)-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 CHFCHCl ((E)-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
9.870 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 CHFCHCl ((E)-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 CHFCHCl ((E)-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
TRC Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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