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

using model chemistry: B3PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-308.897749
Energy at 298.15K-308.899795
Nuclear repulsion energy118.288010
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 B3PW91/6-31G*
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 1657 1585 23.21      
2 A1 980 938 77.74      
3 A1 349 334 0.64      
4 A2 572 547 0.00      
5 B2 1007 963 89.14      
6 B2 794 759 72.18      

Unscaled Zero Point Vibrational Energy (zpe) 2679.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 2563.0 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 B3PW91/6-31G*
ABC
0.66262 0.26648 0.19005

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.180 -0.550
N2 0.000 0.609 0.707
N3 0.000 -0.609 0.707
F4 0.000 -1.180 -0.550

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.37962.18572.3592
N21.37961.21822.1857
N32.18571.21821.3796
F42.35922.18571.3796

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 114.424 N2 N3 F4 114.424
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.197     0.002
2 N 0.197     -0.002
3 N 0.197     -0.002
4 F -0.197     0.002


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 -0.123 0.123
CHELPG        
AIM        
ESP 0.000 0.000 -0.024 0.024


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.164 0.000 0.000
y 0.000 -21.111 0.000
z 0.000 0.000 -20.945
Traceless
 xyz
x 1.864 0.000 0.000
y 0.000 -1.056 0.000
z 0.000 0.000 -0.808
Polar
3z2-r2-1.615
x2-y21.947
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 55.412
(<r2>)1/2 7.444