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

using model chemistry: BLYP/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-31+G**
 hartrees
Energy at 0K-309.029635
Energy at 298.15K-309.031438
Nuclear repulsion energy114.083361
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 BLYP/6-31+G**
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 1535 1527 29.10      
2 A1 797 793 91.30      
3 A1 285 284 0.02      
4 A2 524 522 0.00      
5 B2 858 854 64.17      
6 B2 651 648 140.86      

Unscaled Zero Point Vibrational Energy (zpe) 2325.6 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 2313.3 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 BLYP/6-31+G**
ABC
0.61994 0.24398 0.17508

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.242 -0.568
N2 0.000 0.612 0.731
N3 0.000 -0.612 0.731
F4 0.000 -1.242 -0.568

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.44312.26382.4835
N21.44311.22502.2638
N32.26381.22501.4431
F42.48352.26381.4431

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 115.852 N2 N3 F4 115.852
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.109      
2 N 0.109      
3 N 0.109      
4 F -0.109      


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 0.353 0.353
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -20.125 0.000 0.000
y 0.000 -22.537 0.000
z 0.000 0.000 -21.802
Traceless
 xyz
x 2.044 0.000 0.000
y 0.000 -1.574 0.000
z 0.000 0.000 -0.471
Polar
3z2-r2-0.941
x2-y22.412
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> 59.710
(<r2>)1/2 7.727