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

using model chemistry: B3PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at B3PW91/3-21G*
 hartrees
Energy at 0K-307.190782
Energy at 298.15K-307.192545
Nuclear repulsion energy110.341774
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 B3PW91/3-21G*
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 1292 1240 0.00      
2 Ag 1009 968 0.00      
3 Ag 574 551 0.00      
4 Au 336 322 2.80      
5 Bu 1024 983 106.70      
6 Bu 373 358 8.07      

Unscaled Zero Point Vibrational Energy (zpe) 2304.3 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 2210.7 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 B3PW91/3-21G*
ABC
2.27882 0.14699 0.13809

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.615 1.594 0.000
N2 0.615 0.142 0.000
N3 -0.615 -0.142 0.000
F4 -0.615 -1.594 0.000

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.45262.12723.4174
N21.45261.26162.1272
N32.12721.26161.4526
F43.41742.12721.4526

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 102.984 N2 N3 F4 102.984
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.143      
2 N 0.143      
3 N 0.143      
4 F -0.143      


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 -21.517 -0.244 0.000
y -0.244 -21.299 0.000
z 0.000 0.000 -19.082
Traceless
 xyz
x -1.326 -0.244 0.000
y -0.244 -1.000 0.000
z 0.000 0.000 2.326
Polar
3z2-r24.653
x2-y2-0.217
xy-0.244
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> 71.011
(<r2>)1/2 8.427