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

using model chemistry: LSDA/6-31G**

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/6-31G**
 hartrees
Energy at 0K-174.037945
Energy at 298.15K-174.037696
HF Energy-174.037945
Nuclear repulsion energy28.529188
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/6-31G**
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 1190 1168 26.51      

Unscaled Zero Point Vibrational Energy (zpe) 595.1 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 584.0 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/6-31G**
B
1.08841

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.707
F2 0.000 0.000 0.628

Atom - Atom Distances (Å)
  O1 F2
O11.3355
F21.3355

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/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.018      
2 F -0.018      


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 0.366 0.366
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.111 0.000 0.000
y 0.000 -9.199 0.000
z 0.000 0.000 -9.343
Traceless
 xyz
x -0.840 0.000 0.000
y 0.000 0.528 0.000
z 0.000 0.000 0.312
Polar
3z2-r20.625
x2-y2-0.912
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.516 0.000 0.000
y 0.000 0.578 0.000
z 0.000 0.000 1.571


<r2> (average value of r2) Å2
<r2> 13.519
(<r2>)1/2 3.677