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

using model chemistry: PBEPBE/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBE/Def2TZVPP
 hartrees
Energy at 0K-308.875938
Energy at 298.15K-308.877838
HF Energy-308.875938
Nuclear repulsion energy116.119426
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 PBEPBE/Def2TZVPP
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 1552 1533 29.22      
2 A1 858 848 92.52      
3 A1 300 296 0.05      
4 A2 554 547 0.00      
5 B2 896 885 66.81      
6 B2 703 695 139.83      

Unscaled Zero Point Vibrational Energy (zpe) 2431.4 cm-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 2402.0 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 PBEPBE/Def2TZVPP
ABC
0.65017 0.25114 0.18116

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.274 -0.529
N2 0.000 0.612 0.680
N3 0.000 -0.612 0.680
F4 0.000 -1.274 -0.529

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.37852.24002.5480
N21.37851.22342.2400
N32.24001.22341.3785
F42.54802.24001.3785

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 118.713 N2 N3 F4 118.713
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.090      
2 N 0.090      
3 N 0.090      
4 F -0.090      


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 -19.740 0.000 0.000
y 0.000 -21.839 0.000
z 0.000 0.000 -21.454
Traceless
 xyz
x 1.907 0.000 0.000
y 0.000 -1.242 0.000
z 0.000 0.000 -0.665
Polar
3z2-r2-1.330
x2-y22.099
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.816 0.000 0.000
y 0.000 4.160 0.000
z 0.000 0.000 3.073


<r2> (average value of r2) Å2
<r2> 57.857
(<r2>)1/2 7.606