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All results from a given calculation for N2F2 ((Z)-Difluorodiazene)

using model chemistry: HF/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-307.580878
Energy at 298.15K-307.583121
Nuclear repulsion energy121.718744
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at HF/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1966 1775 20.00      
2 A1 1154 1042 83.43      
3 A1 416 376 2.15      
4 A2 634 572 0.00      
5 B2 1178 1063 128.97      
6 B2 909 821 51.39      

Unscaled Zero Point Vibrational Energy (zpe) 3128.7 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 2824.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at HF/6-31G**
ABC
0.70293 0.28248 0.20150

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.144 -0.534
N2 0.000 0.597 0.686
N3 0.000 -0.597 0.686
F4 0.000 -1.144 -0.534

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.33662.12532.2874
N21.33661.19372.1253
N32.12531.19371.3366
F42.28742.12531.3366

picture of (Z)-Difluorodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 N3 114.150 N2 N3 F4 114.150
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.272 -0.019    
2 N 0.272 0.019    
3 N 0.272 0.019    
4 F -0.272 -0.019    


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.072 0.072
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.205 0.000 0.000
y 0.000 -21.479 0.000
z 0.000 0.000 -21.463
Traceless
 xyz
x 2.266 0.000 0.000
y 0.000 -1.145 0.000
z 0.000 0.000 -1.121
Polar
3z2-r2-2.242
x2-y22.274
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.338 0.000 0.000
y 0.000 3.327 0.000
z 0.000 0.000 2.234


<r2> (average value of r2) Å2
<r2> 53.184
(<r2>)1/2 7.293