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

using model chemistry: B97D3/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/3-21G
 hartrees
Energy at 0K-307.169097
Energy at 298.15K-307.170861
HF Energy-307.169097
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 B97D3/3-21G
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 1271 1249 9.75      
2 A1 848 833 39.55      
3 A1 243 239 0.62      
4 A2 502 494 0.00      
5 B2 878 863 62.19      
6 B2 697 686 29.38      

Unscaled Zero Point Vibrational Energy (zpe) 2218.9 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 2181.2 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 B97D3/3-21G
ABC
0.57978 0.23965 0.16956

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.251 -0.588
N2 0.000 0.623 0.755
N3 0.000 -0.623 0.755
F4 0.000 -1.251 -0.588

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.48282.30532.5025
N21.48281.24522.3053
N32.30531.24521.4828
F42.50252.30531.4828

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 118.543 N2 N3 F4 118.543
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.129      
2 N 0.129      
3 N 0.129      
4 F -0.129      


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 0.070 0.070
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.021 0.000 0.000
y 0.000 -21.497 0.000
z 0.000 0.000 -20.725
Traceless
 xyz
x 2.091 0.000 0.000
y 0.000 -1.625 0.000
z 0.000 0.000 -0.466
Polar
3z2-r2-0.932
x2-y22.477
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.776 0.000 0.000
y 0.000 3.448 0.000
z 0.000 0.000 2.335


<r2> (average value of r2) Å2
<r2> 60.559
(<r2>)1/2 7.782