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

using model chemistry: B2PLYP/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/aug-cc-pVTZ
 hartrees
Energy at 0K-308.972298
Energy at 298.15K-308.974296
HF Energy-308.665890
Nuclear repulsion energy117.634421
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 B2PLYP/aug-cc-pVTZ
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 1579 1518 24.11      
2 A1 908 873 89.28      
3 A1 336 323 0.19      
4 A2 565 543 0.00      
5 B2 949 912 70.21      
6 B2 743 714 112.18      

Unscaled Zero Point Vibrational Energy (zpe) 2540.0 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 2440.9 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 B2PLYP/aug-cc-pVTZ
ABC
0.65711 0.26217 0.18740

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.235 -0.533
N2 0.000 0.609 0.685
N3 0.000 -0.609 0.685
F4 0.000 -1.235 -0.533

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.36992.20982.4692
N21.36991.21772.2098
N32.20981.21771.3699
F42.46922.20981.3699

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 117.181 N2 N3 F4 117.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.200      
2 N 0.200      
3 N 0.200      
4 F -0.200      


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 0.159 0.159
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.888 0.000 0.000
y 0.000 -22.003 0.000
z 0.000 0.000 -21.774
Traceless
 xyz
x 2.000 0.000 0.000
y 0.000 -1.171 0.000
z 0.000 0.000 -0.829
Polar
3z2-r2-1.658
x2-y22.114
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.233 0.000 0.000
y 0.000 4.293 0.000
z 0.000 0.000 3.349


<r2> (average value of r2) Å2
<r2> 56.516
(<r2>)1/2 7.518