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

using model chemistry: LSDA/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at LSDA/6-31G(2df,p)
 hartrees
Energy at 0K-307.561078
Energy at 298.15K-307.563138
Nuclear repulsion energy119.447350
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 LSDA/6-31G(2df,p)
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 1588 1563 26.98      
2 A1 1002 986 73.93      
3 A1 343 337 0.25      
4 A2 579 570 0.00      
5 B2 987 972 91.71      
6 B2 815 802 67.79      

Unscaled Zero Point Vibrational Energy (zpe) 2657.1 cm-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 2614.6 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 LSDA/6-31G(2df,p)
ABC
0.67722 0.27228 0.19420

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.164 -0.544
N2 0.000 0.611 0.699
N3 0.000 -0.611 0.699
F4 0.000 -1.164 -0.544

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.36022.16632.3278
N21.36021.22122.1663
N32.16631.22121.3602
F42.32782.16631.3602

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 114.004 N2 N3 F4 114.004
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.070      
2 N 0.070      
3 N 0.070      
4 F -0.070      


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 -0.365 0.365
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.186 0.000 0.000
y 0.000 -20.809 0.000
z 0.000 0.000 -20.998
Traceless
 xyz
x 1.717 0.000 0.000
y 0.000 -0.717 0.000
z 0.000 0.000 -1.000
Polar
3z2-r2-2.000
x2-y21.623
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.707 0.000 0.000
y 0.000 3.679 0.000
z 0.000 0.000 2.710


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000