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

using model chemistry: TPSSh/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 TPSSh/6-31G**
 hartrees
Energy at 0K-174.871311
Energy at 298.15K-174.871055
HF Energy-174.871311
Nuclear repulsion energy28.021363
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 TPSSh/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 1123 1077 34.72      

Unscaled Zero Point Vibrational Energy (zpe) 561.7 cm-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 538.5 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 TPSSh/6-31G**
B
1.05001

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.720
F2 0.000 0.000 0.640

Atom - Atom Distances (Å)
  O1 F2
O11.3597
F21.3597

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.067      
2 F -0.067      


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 0.090 0.090
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


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 0.579 0.000
z 0.000 0.000 1.638


<r2> (average value of r2) Å2
<r2> 13.754
(<r2>)1/2 3.709