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

using model chemistry: HF/STO-3G

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 HF/STO-3G
 hartrees
Energy at 0K-195.981625
Energy at 298.15K-195.981673
HF Energy-195.981625
Nuclear repulsion energy32.603415
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/STO-3G
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 1677 1369 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 838.6 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 684.7 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/STO-3G
B
1.02675

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 0.000 0.000 0.657
F2 0.000 0.000 -0.657

Atom - Atom Distances (Å)
  F1 F2
F11.3147
F21.3147

picture of Fluorine diatomic state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G 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 -7.833 0.000 0.000
y 0.000 -7.833 0.000
z 0.000 0.000 -7.847
Traceless
 xyz
x 0.007 0.000 0.000
y 0.000 0.007 0.000
z 0.000 0.000 -0.015
Polar
3z2-r2-0.029
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 0.016 0.000 0.000
y 0.000 0.016 0.000
z 0.000 0.000 0.790


<r2> (average value of r2) Å2
<r2> 12.673
(<r2>)1/2 3.560