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

using model chemistry: HF/aug-cc-pVQZ

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 HF/aug-cc-pVQZ
 hartrees
Energy at 0K-174.208554
Energy at 298.15K-174.208308
HF Energy-174.208554
Nuclear repulsion energy29.078996
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/aug-cc-pVQZ
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 1216 1105 51.24      

Unscaled Zero Point Vibrational Energy (zpe) 607.9 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 552.3 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/aug-cc-pVQZ
B
1.13077

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVQZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 -0.694
F2 0.000 0.000 0.617

Atom - Atom Distances (Å)
  O1 F2
O11.3103
F21.3103

picture of Oxygen monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVQZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 O 0.160      
2 F -0.160      


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 -0.284 0.284
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.183 0.000 0.000
y 0.000 -9.202 0.000
z 0.000 0.000 -9.773
Traceless
 xyz
x -0.696 0.000 0.000
y 0.000 0.776 0.000
z 0.000 0.000 -0.080
Polar
3z2-r2-0.160
x2-y2-0.981
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.969 0.000 0.000
y 0.000 0.972 0.000
z 0.000 0.000 1.794


<r2> (average value of r2) Å2
<r2> 13.342
(<r2>)1/2 3.653