User:Pererado

N₂F₂ Molecule by Don

Molecule

Fig 1: N₂F₂ molecule

Name of Log file

N2F2_OPTI_DON

Calculation data

Molecule	N2F2
Method	RB3LYP
Basis set	6-31G(d,p)
Final energy (Hartree)	-309.01241
RMS gradient (Hartree/Bohr)	0.000000
Point group	C2V

Item table

       Item               Value     Threshold  Converged?
Maximum Force            0.000001     0.000015     YES
RMS     Force            0.000000     0.000010     YES
Maximum Displacement     0.000001     0.000060     YES
RMS     Displacement     0.000001     0.000040     YES

Since none of the values in the 'Value' column exceed the values in the 'Threshold' column, the molecule was successfully optimized.

Low Frequencies

Low frequencies ---   -0.0016   -0.0009    0.0012    3.2225    4.3532    5.1001
Low frequencies ---  347.8772  561.2472  771.6105

Jmol Rottable molecule

Logfile: Media:N2F2 OPTI DON.LOG

Molecule 3D

Geometric parameters

Optimized bond distance and bond angle
r(N=N) = 1.22Â
r(N-F) = 1.39Â
θ(F-N=N) = 114°
θ(F-N=N-F) = 0°

Frequencies

Mode	1	2	3	4	5	6
Wavenumber (cm-1)	348	561	772	949	987	1637
Symmetry	A1	A2	B2	A1	B2	A1
Intensity (a.u.)	1	0	75	75	81	21

Spectra

Atomic charges

Atom	Charge (e)
N	-0.22
H	0.22