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

using model chemistry: B3LYP/6-31G

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/6-31G
 hartrees
Energy at 0K-308.923915
Energy at 298.15K-308.925727
Nuclear repulsion energy112.914644
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/6-31G
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 1568 1508 8.13      
2 A1 804 773 56.93      
3 A1 287 276 1.02      
4 A2 520 500 0.00      
5 B2 840 808 47.34      
6 B2 681 655 78.17      

Unscaled Zero Point Vibrational Energy (zpe) 2349.7 cm-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 2260.4 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/6-31G
ABC
0.59348 0.24264 0.17223

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.246 -0.581
N2 0.000 0.612 0.747
N3 0.000 -0.612 0.747
F4 0.000 -1.246 -0.581

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.47092.28342.4919
N21.47091.22402.2834
N32.28341.22401.4709
F42.49192.28341.4709

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 115.530 N2 N3 F4 115.530
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.199      
2 N 0.199      
3 N 0.199      
4 F -0.199      


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 0.291 0.291
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.392 0.000 0.000
y 0.000 -22.651 0.000
z 0.000 0.000 -21.697
Traceless
 xyz
x 2.782 0.000 0.000
y 0.000 -2.106 0.000
z 0.000 0.000 -0.676
Polar
3z2-r2-1.352
x2-y23.259
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.986 0.000 0.000
y 0.000 3.728 0.000
z 0.000 0.000 2.553


<r2> (average value of r2) Å2
<r2> 60.331
(<r2>)1/2 7.767