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

using model chemistry: mPW1PW91/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at mPW1PW91/6-31G*
 hartrees
Energy at 0K-308.931193
Energy at 298.15K-308.933133
Nuclear repulsion energy115.237656
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 mPW1PW91/6-31G*
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 1668 1582 0.00      
2 Ag 1124 1066 0.00      
3 Ag 639 606 0.00      
4 Au 379 359 1.91      
5 Bu 1086 1030 230.27      
6 Bu 434 412 9.95      

Unscaled Zero Point Vibrational Energy (zpe) 2665.2 cm-1
Scaled (by 0.9483) Zero Point Vibrational Energy (zpe) 2527.4 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 mPW1PW91/6-31G*
ABC
2.57716 0.15862 0.14942

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G*

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.590 1.531 0.000
N2 0.590 0.162 0.000
N3 -0.590 -0.162 0.000
F4 -0.590 -1.531 0.000

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.36962.06393.2822
N21.36961.22382.0639
N32.06391.22381.3696
F43.28222.06391.3696

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 105.327 N2 N3 F4 105.327
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.200      
2 N 0.200      
3 N 0.200      
4 F -0.200      


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 -21.187 0.040 0.000
y 0.040 -20.710 0.000
z 0.000 0.000 -19.167
Traceless
 xyz
x -1.248 0.040 0.000
y 0.040 -0.533 0.000
z 0.000 0.000 1.781
Polar
3z2-r23.562
x2-y2-0.477
xy0.040
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> 66.432
(<r2>)1/2 8.151