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

using model chemistry: PBEPBE/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 PBEPBE/6-31G*
 hartrees
Energy at 0K-308.732653
Energy at 298.15K-308.734591
Nuclear repulsion energy116.286464
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 PBEPBE/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 1548 1525 24.61      
2 A1 903 890 73.64      
3 A1 316 312 0.24      
4 A2 548 540 0.00      
5 B2 936 923 75.49      
6 B2 738 728 84.97      

Unscaled Zero Point Vibrational Energy (zpe) 2494.5 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 2458.8 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 PBEPBE/6-31G*
ABC
0.64115 0.25657 0.18324

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.204 -0.559
N2 0.000 0.615 0.718
N3 0.000 -0.615 0.718
F4 0.000 -1.204 -0.559

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.40672.22262.4090
N21.40671.22932.2226
N32.22261.22931.4067
F42.40902.22261.4067

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 114.792 N2 N3 F4 114.792
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.173      
2 N 0.173      
3 N 0.173      
4 F -0.173      


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 -0.165 0.165
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.249 0.000 0.000
y 0.000 -21.062 0.000
z 0.000 0.000 -20.801
Traceless
 xyz
x 1.683 0.000 0.000
y 0.000 -1.036 0.000
z 0.000 0.000 -0.646
Polar
3z2-r2-1.292
x2-y21.813
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.379 0.000 0.000
y 0.000 3.659 0.000
z 0.000 0.000 2.590


<r2> (average value of r2) Å2
<r2> 56.968
(<r2>)1/2 7.548