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 |
Vibrational levels (cm-1)
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
N
2F
2 (Dinitrogen difluoride, (E)-).
Geometric Data
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 - Atom Distances
Distances in Å
Calculated geometries
for N
2F
2 (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
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
N
2F
2 (Dinitrogen difluoride, (E)-).
Electric quadrupole moment
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
N
2F
2 (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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