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

using model chemistry: ROHF/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 ROHF/6-31G*
 hartrees
Energy at 0K-174.117959
Energy at 298.15K-174.117714
HF Energy-174.117959
Nuclear repulsion energy28.757460
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 ROHF/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 1235 1100 42.42      

Unscaled Zero Point Vibrational Energy (zpe) 617.5 cm-1
Scaled (by 0.8904) Zero Point Vibrational Energy (zpe) 549.8 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 ROHF/6-31G*
B
1.10590

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.701
F2 0.000 0.000 0.623

Atom - Atom Distances (Å)
  O1 F2
O11.3249
F21.3249

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.166      
2 F -0.166      


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 -0.318 0.318
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.060 0.000 0.000
y 0.000 -9.070 0.000
z 0.000 0.000 -9.524
Traceless
 xyz
x -0.762 0.000 0.000
y 0.000 0.722 0.000
z 0.000 0.000 0.040
Polar
3z2-r20.081
x2-y2-0.989
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> 13.400
(<r2>)1/2 3.661