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

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-308.864204
Energy at 298.15K-308.866128
HF Energy-308.864204
Nuclear repulsion energy 
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 B97D3/6-31G*
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 1557 1527 23.87      
2 A1 879 862 75.85      
3 A1 316 309 0.23      
4 A2 550 539 0.00      
5 B2 928 910 68.48      
6 B2 723 709 99.12      

Unscaled Zero Point Vibrational Energy (zpe) 2476.3 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 2427.7 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 B97D3/6-31G*
ABC
0.64548 0.25342 0.18197

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.214 -0.557
N2 0.000 0.612 0.716
N3 0.000 -0.612 0.716
F4 0.000 -1.214 -0.557

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.40802.22612.4286
N21.40801.22422.2261
N32.22611.22421.4080
F42.42862.22611.4080

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 118.263 N2 N3 F4 118.263
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.185      
2 N 0.185      
3 N 0.185      
4 F -0.185      


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 -0.065 0.065
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.135 0.000 0.000
y 0.000 -21.044 0.000
z 0.000 0.000 -20.707
Traceless
 xyz
x 1.741 0.000 0.000
y 0.000 -1.123 0.000
z 0.000 0.000 -0.617
Polar
3z2-r2-1.234
x2-y21.909
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.377 0.000 0.000
y 0.000 3.689 0.000
z 0.000 0.000 2.584


<r2> (average value of r2) Å2
<r2> 57.219
(<r2>)1/2 7.564