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

using model chemistry: HF/TZVP

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/TZVP
 hartrees
Energy at 0K-307.698222
Energy at 298.15K-307.700469
HF Energy-307.698222
Nuclear repulsion energy121.976702
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/TZVP
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 1941 1764 26.10      
2 A1 1138 1034 100.93      
3 A1 413 375 2.47      
4 A2 641 583 0.00      
5 B2 1161 1055 138.74      
6 B2 908 825 68.61      

Unscaled Zero Point Vibrational Energy (zpe) 3100.7 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 2817.3 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/TZVP
ABC
0.71408 0.28059 0.20144

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.150 -0.529
N2 0.000 0.594 0.681
N3 0.000 -0.594 0.681
F4 0.000 -1.150 -0.529

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.33172.12202.2991
N21.33171.18712.1220
N32.12201.18711.3317
F42.29912.12201.3317

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 114.678 N2 N3 F4 114.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.153      
2 N 0.153      
3 N 0.153      
4 F -0.153      


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 0.144 0.144
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.306 0.000 0.000
y 0.000 -21.993 0.000
z 0.000 0.000 -22.051
Traceless
 xyz
x 2.716 0.000 0.000
y 0.000 -1.315 0.000
z 0.000 0.000 -1.401
Polar
3z2-r2-2.803
x2-y22.687
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.528 0.000 0.000
y 0.000 3.536 0.000
z 0.000 0.000 2.439


<r2> (average value of r2) Å2
<r2> 53.440
(<r2>)1/2 7.310