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Experimental data for N2F2 (Dinitrogen difluoride, (E)-)

22 02 02 11 45
Other names
(E)-Difluorodiazene; (E)-N2F2; Difluorodiazene, (E)-; Dinitrogen difluoride, (E)-; FNNF; Nitrogen fluoride (N2F2), (E)-; Nitrogen fluoride, trans; trans-1,2-Difluorodiazene; trans-1,2-Difluorodiimide; trans-Difluorodiazene; (E)-1,2-difluorodiazene;
INChI INChIKey SMILES IUPAC name
InChI=1S/F2N2/c1-3-4-2/b4-3+ DUQAODNTUBJRGF-ONEGZZNKSA-N F/N=N/F (E)-1,2-difluorodiazene
State Conformation
1Ag C2H
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 67.31 10.00 kJ mol-1 Gurvich
Hfg(0K) enthalpy of formation 72.60 10.00 kJ mol-1 Gurvich
Entropy (298.15K) entropy 262.10   J K-1 mol-1 Gurvich
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity 12.21   kJ mol-1 Gurvich
Heat Capacity (298.15K) heat capacity 53.40   J K-1 mol-1 Gurvich
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 Ag 1523   Shim      
2 Ag 1018   Shim      
3 Ag 603   Shim      
4 Au 364   Shim      
5 Bu 991   Shim      
6 Bu 423   1979HUB/HER      

vibrational zero-point energy: 2461.0 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for N2F2 (Dinitrogen difluoride, (E)-).
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 N2F2 (Dinitrogen difluoride, (E)-).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Dinitrogen difluoride, (E)-

Point Group C2h


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 N2F2 (Dinitrogen difluoride, (E)-).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
N=N 1
N-F 2

Connectivity
Atom 1 Atom 2
F1 N2
N2 N3
N3 F4
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1Ag

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
12.800       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 1Ag C2h True           C2h 0 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 N2F2 (Dinitrogen difluoride, (E)-).
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 1Ag C2h True       C2h 0 3

Calculated electric quadrupole moments for N2F2 (Dinitrogen difluoride, (E)-).

References
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squib reference DOI
1979HUB/HER Huber, K.P.; Herzberg, G., Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules, Van Nostrand Reinhold Co., 1979 10.1007/978-1-4757-0961-2
Gurvich Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989  
Shim Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu 10.6028/NBS.NSRDS.39
webbook NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) 10.18434/T4D303

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