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All results from a given calculation for F2 (Fluorine diatomic)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at HSEh1PBE/6-311+G(3df,2p)
 hartrees
Energy at 0K-199.407243
Energy at 298.15K-199.407260
HF Energy-199.407243
Nuclear repulsion energy31.145496
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 HSEh1PBE/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 Σg 1081 1081 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 540.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 540.3 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 HSEh1PBE/6-311+G(3df,2p)
B
0.93697

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311+G(3df,2p)

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.688
F2 0.000 0.000 -0.688

Atom - Atom Distances (Å)
  F1 F2
F11.3762
F21.3762

picture of Fluorine diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 F 0.000      
2 F 0.000      


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 -9.687 0.000 0.000
y 0.000 -9.687 0.000
z 0.000 0.000 -8.819
Traceless
 xyz
x -0.434 0.000 0.000
y 0.000 -0.434 0.000
z 0.000 0.000 0.867
Polar
3z2-r21.735
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.810 0.000 0.000
y 0.000 0.810 0.000
z 0.000 0.000 1.706


<r2> (average value of r2) Å2
<r2> 14.393
(<r2>)1/2 3.794