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All results from a given calculation for N2F2 ((Z)-Difluorodiazene)

using model chemistry: B97D3/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-308.986085
Energy at 298.15K-308.987984
HF Energy-308.986085
Nuclear repulsion energy116.300132
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 B97D3/6-311+G(3df,2p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1556 1536 28.53      
2 A1 847 836 91.67      
3 A1 301 297 0.02      
4 A2 558 551 0.00      
5 B2 893 882 57.31      
6 B2 691 682 153.26      

Unscaled Zero Point Vibrational Energy (zpe) 2423.7 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 2392.2 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 B97D3/6-311+G(3df,2p)
ABC
0.65758 0.25013 0.18120

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 1.226 -0.552
N2 0.000 0.606 0.709
N3 0.000 -0.606 0.709
F4 0.000 -1.226 -0.552

Atom - Atom Distances (Å)
  F1 N2 N3 F4
F11.40492.22422.4517
N21.40491.21282.2242
N32.22421.21281.4049
F42.45172.22421.4049

picture of (Z)-Difluorodiazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 N3 119.164 N2 N3 F4 119.164
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F -0.251      
2 N 0.251      
3 N 0.251      
4 F -0.251      


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 0.136 0.136
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.762 0.000 0.000
y 0.000 -21.803 0.000
z 0.000 0.000 -21.427
Traceless
 xyz
x 1.853 0.000 0.000
y 0.000 -1.209 0.000
z 0.000 0.000 -0.644
Polar
3z2-r2-1.288
x2-y22.041
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.213 0.000 0.000
y 0.000 4.494 0.000
z 0.000 0.000 3.392


<r2> (average value of r2) Å2
<r2> 57.833
(<r2>)1/2 7.605