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

using model chemistry: mPW1PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-308.934657
Energy at 298.15K-308.936730
Nuclear repulsion energy118.852093
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 mPW1PW91/6-31G*
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 1685 1598 23.14      
2 A1 1004 953 78.40      
3 A1 358 340 0.76      
4 A2 578 549 0.00      
5 B2 1028 975 93.33      
6 B2 810 768 67.54      

Unscaled Zero Point Vibrational Energy (zpe) 2731.9 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 2590.6 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 mPW1PW91/6-31G*
ABC
0.66795 0.26963 0.19209

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.172 -0.547
N2 0.000 0.608 0.704
N3 0.000 -0.608 0.704
F4 0.000 -1.172 -0.547

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.37232.17552.3435
N21.37231.21592.1755
N32.17551.21591.3723
F42.34352.17551.3723

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 114.259 N2 N3 F4 114.259
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.202      
2 N 0.202      
3 N 0.202      
4 F -0.202      


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 -0.130 0.130
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.154 0.000 0.000
y 0.000 -21.104 0.000
z 0.000 0.000 -20.972
Traceless
 xyz
x 1.884 0.000 0.000
y 0.000 -1.041 0.000
z 0.000 0.000 -0.843
Polar
3z2-r2-1.686
x2-y21.950
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> 54.963
(<r2>)1/2 7.414