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All results from a given calculation for FO (Oxygen monofluoride)

using model chemistry: LSDA/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at LSDA/STO-3G
 hartrees
Energy at 0K-171.587769
Energy at 298.15K-171.587530
HF Energy-171.587769
Nuclear repulsion energy28.050081
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 LSDA/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 Σ 1441 1290 10.12      

Unscaled Zero Point Vibrational Energy (zpe) 720.2 cm-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 645.0 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 LSDA/STO-3G
B
1.05216

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.719
F2 0.000 0.000 0.639

Atom - Atom Distances (Å)
  O1 F2
O11.3583
F21.3583

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O -0.052      
2 F 0.052      


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 0.519 0.519
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -8.557 0.000 0.000
y 0.000 -7.828 0.000
z 0.000 0.000 -8.395
Traceless
 xyz
x -0.446 0.000 0.000
y 0.000 0.648 0.000
z 0.000 0.000 -0.202
Polar
3z2-r2-0.404
x2-y2-0.729
xy0.000
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> 12.973
(<r2>)1/2 3.602