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

using model chemistry: B3LYP/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 B3LYP/Def2TZVPP
 hartrees
Energy at 0K-309.157120
Energy at 298.15K-309.159122
HF Energy-309.157120
Nuclear repulsion energy117.777352
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 B3LYP/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 1634 1573 24.81      
2 A1 914 879 94.46      
3 A1 337 325 0.35      
4 A2 570 548 0.00      
5 B2 952 916 76.64      
6 B2 749 721 119.22      

Unscaled Zero Point Vibrational Energy (zpe) 2577.8 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 2481.4 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 B3LYP/Def2TZVPP
ABC
0.66106 0.26157 0.18741

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.241 -0.531
N2 0.000 0.607 0.683
N3 0.000 -0.607 0.683
F4 0.000 -1.241 -0.531

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.36922.21052.4812
N21.36921.21372.2105
N32.21051.21371.3692
F42.48122.21051.3692

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 117.570 N2 N3 F4 117.570
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.114      
2 N 0.114      
3 N 0.114      
4 F -0.114      


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 0.123 0.123
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.653 0.000 0.000
y 0.000 -21.915 0.000
z 0.000 0.000 -21.594
Traceless
 xyz
x 2.101 0.000 0.000
y 0.000 -1.291 0.000
z 0.000 0.000 -0.810
Polar
3z2-r2-1.620
x2-y22.261
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.780 0.000 0.000
y 0.000 3.950 0.000
z 0.000 0.000 2.945


<r2> (average value of r2) Å2
<r2> 56.404
(<r2>)1/2 7.510