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

using model chemistry: BLYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at BLYP/cc-pVTZ
 hartrees
Energy at 0K-309.125498
Energy at 298.15K-309.127252
Nuclear repulsion energy112.167924
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/cc-pVTZ
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 1478 1474 0.00      
2 Ag 937 934 0.00      
3 Ag 555 553 0.00      
4 Au 339 338 2.01      
5 Bu 903 901 234.06      
6 Bu 390 389 9.14      

Unscaled Zero Point Vibrational Energy (zpe) 2300.6 cm-1
Scaled (by 0.997) Zero Point Vibrational Energy (zpe) 2293.7 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 BLYP/cc-pVTZ
ABC
2.45753 0.15029 0.14163

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.596 1.580 0.000
N2 0.596 0.154 0.000
N3 -0.596 -0.154 0.000
F4 -0.596 -1.580 0.000

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.42632.10483.3783
N21.42631.23152.1048
N32.10481.23151.4263
F43.37832.10481.4263

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 104.492 N2 N3 F4 104.492
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.125      
2 N 0.125      
3 N 0.125      
4 F -0.125      


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 -21.674 -0.225 0.000
y -0.225 -21.640 0.000
z 0.000 0.000 -19.645
Traceless
 xyz
x -1.032 -0.225 0.000
y -0.225 -0.980 0.000
z 0.000 0.000 2.012
Polar
3z2-r24.024
x2-y2-0.034
xy-0.225
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> 69.773
(<r2>)1/2 8.353