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

using model chemistry: HF/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 HF/6-31G*
 hartrees
Energy at 0K-307.582093
Energy at 298.15K-307.584195
HF Energy-307.582093
Nuclear repulsion energy117.582075
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/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 1968 1768 0.00      
2 Ag 1282 1152 0.00      
3 Ag 710 638 0.00      
4 Au 431 387 4.55      
5 Bu 1219 1095 274.85      
6 Bu 486 437 12.69      

Unscaled Zero Point Vibrational Energy (zpe) 3048.0 cm-1
Scaled (by 0.8985) Zero Point Vibrational Energy (zpe) 2738.6 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 HF/6-31G*
ABC
2.78931 0.16359 0.15453

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.571 1.511 0.000
N2 0.571 0.172 0.000
N3 -0.571 -0.172 0.000
F4 -0.571 -1.511 0.000

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.33872.03403.2302
N21.33871.19352.0340
N32.03401.19351.3387
F43.23022.03401.3387

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 106.745 N2 N3 F4 106.745
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.272      
2 N 0.272      
3 N 0.272      
4 F -0.272      


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 0.000 0.000 0.000 0.000
AIM 0.000 0.000 0.000 0.000
ESP 0.005 -0.001 0.000 0.005


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.285 -0.109 0.000
y -0.109 -21.743 0.000
z 0.000 0.000 -19.208
Traceless
 xyz
x -0.809 -0.109 0.000
y -0.109 -1.496 0.000
z 0.000 0.000 2.305
Polar
3z2-r24.610
x2-y20.458
xy-0.109
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.441 0.918 0.000
y 0.918 3.325 0.000
z 0.000 0.000 1.258


<r2> (average value of r2) Å2
<r2> 64.897
(<r2>)1/2 8.056