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

using model chemistry: BLYP/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-309.024096
Energy at 298.15K-309.025816
Nuclear repulsion energy111.532986
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/6-31+G**
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 1492 1484 0.00      
2 Ag 924 919 0.00      
3 Ag 548 545 0.00      
4 Au 330 329 2.40      
5 Bu 893 888 258.04      
6 Bu 385 383 9.97      

Unscaled Zero Point Vibrational Energy (zpe) 2286.0 cm-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 2273.9 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/6-31+G**
ABC
2.40066 0.14903 0.14032

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.602 1.586 0.000
N2 0.602 0.151 0.000
N3 -0.602 -0.151 0.000
F4 -0.602 -1.586 0.000

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.43482.11373.3928
N21.43481.24162.1137
N32.11371.24161.4348
F43.39282.11371.4348

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 104.088 N2 N3 F4 104.088
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.094      
2 N 0.094      
3 N 0.094      
4 F -0.094      


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 -22.190 -0.251 0.000
y -0.251 -22.529 0.000
z 0.000 0.000 -20.188
Traceless
 xyz
x -0.831 -0.251 0.000
y -0.251 -1.340 0.000
z 0.000 0.000 2.171
Polar
3z2-r24.342
x2-y20.339
xy-0.251
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> 70.708
(<r2>)1/2 8.409