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

using model chemistry: BLYP/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 BLYP/3-21G
 hartrees
Energy at 0K-307.288128
Energy at 298.15K-307.289742
Nuclear repulsion energy107.983241
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/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 1126 1119 0.00      
2 Ag 899 894 0.00      
3 Ag 528 526 0.00      
4 Au 305 303 1.70      
5 Bu 945 940 101.63      
6 Bu 342 340 5.72      

Unscaled Zero Point Vibrational Energy (zpe) 2072.3 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 2060.9 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/3-21G
ABC
2.11379 0.14198 0.13304

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.633 1.620 0.000
N2 0.633 0.131 0.000
N3 -0.633 -0.131 0.000
F4 -0.633 -1.620 0.000

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.48982.16103.4794
N21.48981.29302.1610
N32.16101.29301.4898
F43.47942.16101.4898

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 101.656 N2 N3 F4 101.656
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.115      
2 N 0.115      
3 N 0.115      
4 F -0.115      


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 -21.364 -0.182 0.000
y -0.182 -20.761 0.000
z 0.000 0.000 -19.074
Traceless
 xyz
x -1.446 -0.182 0.000
y -0.182 -0.542 0.000
z 0.000 0.000 1.988
Polar
3z2-r23.975
x2-y2-0.603
xy-0.182
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> 73.072
(<r2>)1/2 8.548