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Experimental data for C2H2F2 (Ethene, 1,2-difluoro-, (Z)-)

22 02 02 11 45
Other names
1,2-Difluoroethylene, (Z)-; Ethylene, 1,2-difluoro-(Z)-; Z-1,2-Difluoroethene; (Z)-1,2-difluoroethene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C2H2F2/c3-1-2-4/h1-2H/b2-1- WFLOTYSKFUPZQB-UPHRSURJSA-N F/C=C\F (Z)-1,2-difluoroethene
State Conformation
1A1 C2V
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 C2H2F2 (Ethene, 1,2-difluoro-, (Z)-).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
0.70393 0.19782 0.15418 1961Lau:291

Calculated rotational constants for C2H2F2 (Ethene, 1,2-difluoro-, (Z)-).
Product of moments of inertia moments of inertia
223133.9amu3Å6   1.02172369433006E-114gm3 cm6
Geometric Data
picture of Ethene, 1,2-difluoro-, (Z)-

Point Group C2v


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
rCC 1.324 0.005 1 2 1976Hellwege(II/7)
rCH 1.089 0.005 1 5 1976Hellwege(II/7)
rCF 1.335 0.005 1 3 1976Hellwege(II/7)
aCCF 122.1 0.3 1 2 4 1976Hellwege(II/7)
aHCC 124 0.5 1 2 6 1976Hellwege(II/7)

Cartesians
Atom x (Å) y (Å) z (Å)
C1 0.0000 0.6619 0.6428
C2 0.0000 -0.6619 0.6428
F3 0.0000 1.3714 -0.4880
F4 0.0000 -1.3714 -0.4880
H5 0.0000 1.2691 1.5465
H6 0.0000 -1.2691 -1.5465

Atom - Atom Distances bond lengths
Distances in Å
  C1 C2 F3 F4 H5 H6
C1   1.32381.33502.32661.08872.9192
C2 1.3238   2.32661.33502.13202.2719
F3 1.33502.3266   2.74282.03712.8448
F4 2.32661.33502.7428   3.33341.0634
H5 1.08872.13202.03713.3334   4.0011
H6 2.91922.27192.84481.06344.0011  

Calculated geometries for C2H2F2 (Ethene, 1,2-difluoro-, (Z)-).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 F4 122.105 C1 C2 H6 105.501
C2 C1 F3 122.105 C2 C1 H5 123.897
F3 C1 H5 113.997 F4 C2 H6 16.604

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 2
H-C 2

Connectivity
Atom 1 Atom 2
C1 C2
C1 F3
C1 H5
C2 F4
C2 H6
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A1

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.200       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 1A1 C2v True       2.420 1961Lau:291 microwave C2v 1 2
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 C2H2F2 (Ethene, 1,2-difluoro-, (Z)-).
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 1A1 C2v True -1.700 -1.300 3.000 1971Fly/Ben:225 Qxx=-1.7+-0.4, Qyy=3+-0.3, Qzz=-1.3+-0.5 C2v 1 2

Calculated electric quadrupole moments for C2H2F2 (Ethene, 1,2-difluoro-, (Z)-).

References
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squib reference DOI
1961Lau:291 VW Laurie "Microwave Spectrum of cis-Difluoroethylene. Structures and Dipole Moment of Fluoroethylenes" J. Chem. Phys. 34, 291, 1961 10.1063/1.1731582
1971Fly/Ben:225 WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250 10.1080/00268977100100221
1976Hellwege(II/7) Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.  
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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