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All results from a given calculation for N2F2 (Dinitrogen difluoride, (E)-)

using model chemistry: HF/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at HF/cc-pVDZ
 hartrees
Energy at 0K-307.602360
Energy at 298.15K-307.604470
Nuclear repulsion energy117.852569
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 HF/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 1962 1781 0.00      
2 Ag 1258 1142 0.00      
3 Ag 706 641 0.00      
4 Au 433 393 5.84      
5 Bu 1184 1075 285.70      
6 Bu 487 442 15.19      

Unscaled Zero Point Vibrational Energy (zpe) 3014.4 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 2737.1 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 HF/cc-pVDZ
ABC
2.80861 0.16422 0.15515

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/cc-pVDZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.571 1.507 0.000
N2 0.571 0.174 0.000
N3 -0.571 -0.174 0.000
F4 -0.571 -1.507 0.000

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.33322.03203.2232
N21.33321.19332.0320
N32.03201.19331.3332
F43.22322.03201.3332

picture of Dinitrogen difluoride, (E)- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 N3 106.948 N2 N3 F4 106.948
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.207 -0.102    
2 N 0.207 0.102    
3 N 0.207 0.102    
4 F -0.207 -0.102    


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 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.346 -0.316 0.000
y -0.316 -22.449 0.000
z 0.000 0.000 -19.181
Traceless
 xyz
x -0.531 -0.316 0.000
y -0.316 -2.186 0.000
z 0.000 0.000 2.716
Polar
3z2-r25.433
x2-y21.103
xy-0.316
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.262 0.923 0.000
y 0.923 3.234 0.000
z 0.000 0.000 1.024


<r2> (average value of r2) Å2
<r2> 64.845
(<r2>)1/2 8.053