return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: mPW1PW91/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-311G*
 hartrees
Energy at 0K-309.020923
Energy at 298.15K-309.022988
Nuclear repulsion energy118.897073
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 mPW1PW91/6-311G*
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 1683 1606 22.90      
2 A1 974 930 91.92      
3 A1 350 334 0.96      
4 A2 587 560 0.00      
5 B2 1002 957 83.38      
6 B2 798 761 101.72      

Unscaled Zero Point Vibrational Energy (zpe) 2696.7 cm-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 2573.7 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 mPW1PW91/6-311G*
ABC
0.67669 0.26656 0.19123

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.181 -0.544
N2 0.000 0.605 0.699
N3 0.000 -0.605 0.699
F4 0.000 -1.181 -0.544

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.37032.17572.3622
N21.37031.20912.1757
N32.17571.20911.3703
F42.36222.17571.3703

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 114.884 N2 N3 F4 114.884
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.170      
2 N 0.170      
3 N 0.170      
4 F -0.170      


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 0.062 0.062
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.311 0.000 0.000
y 0.000 -21.774 0.000
z 0.000 0.000 -21.477
Traceless
 xyz
x 2.315 0.000 0.000
y 0.000 -1.380 0.000
z 0.000 0.000 -0.935
Polar
3z2-r2-1.869
x2-y22.463
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> 55.420
(<r2>)1/2 7.444